Sf_category,Sf_framecode,Entry_ID,Sf_ID,ID,Provenance,Name,Type,BMRB_code,PDB_code,Ambiguous_flag,Initial_date,Modified_date,Release_status,Replaced_by,Replaces,One_letter_code,Three_letter_code,Number_atoms_all,Number_atoms_nh,Atom_nomenclature_source,PubChem_code,Subcomponent_list,InChI_code,Mon_nstd_flag,Mon_nstd_class,Mon_nstd_details,Mon_nstd_parent,Mon_nstd_parent_comp_ID,Std_deriv_one_letter_code,Std_deriv_three_letter_code,Std_deriv_BMRB_code,Std_deriv_PDB_code,Std_deriv_chem_comp_name,Synonyms,Formal_charge,Paramagnetic,Aromatic,Formula,Formula_weight,Formula_mono_iso_wt_nat,Formula_mono_iso_wt_13C,Formula_mono_iso_wt_15N,Formula_mono_iso_wt_13C_15N,Image_file_name,Image_file_format,Topo_file_name,Topo_file_format,Struct_file_name,Struct_file_format,Stereochem_param_file_name,Stereochem_param_file_format,Model_details,Model_erf,Model_source,Model_coordinates_details,Model_coordinates_missing_flag,Ideal_coordinates_details,Ideal_coordinates_missing_flag,Model_coordinates_db_code,Processing_site,Vendor,Vendor_product_code,Details,DB_query_date,DB_last_query_revised_last_date
chem_comp,chem_comp_1,bmse000001,7,1,PubChem,"1,3-Diaminopropane",non-polymer,,,,,,,,,,,,,,,,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,,,,,,,,,,,,,no,no,C3 H10 N2,74.1249000000,74.0843983314,77.0944628448,76.0784681178,79.0885326312,bmse000001.png,png,,,bmse000001.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000002,30,1,PubChem,"2,3-Diphospho-D-glyceric acid",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1",,,,,,,,,,,,,no,no,C3 H8 O10 P2,266.0371420000,265.959269498,268.969334011,265.959269498,268.969334011,bmse000002.png,png,,,bmse000002.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000003,55,1,PubChem,2'-Deoxyguanosine,non-polymer,bmse000003,,,,,,,,,,,,,,,"InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1",,,,,,,,,,,,,no,yes,C10 H13 N5 O4,267.24132,267.0967539317,277.1303023097,272.0819283977,282.1154767757,bmse000003.png,png,,,bmse000003.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000004,76,1,PubChem,ADP,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",,,,,,,,,,,,,no,yes,C10 H15 N5 O10 P2,427.2011220000,427.029414749,437.062963127,432.014589215,442.0481375925,bmse000004.png,png,,,bmse000004.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000005,104,1,PubChem,AMP,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",,,,,,,,,,,,,no,yes,C10 H14 N5 O7 P,347.2212210000,347.06308434,357.096632718,352.048258806,362.0818071841,bmse000005.png,png,,,bmse000005.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000006,129,1,PubChem,ATP,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",,,,,,,,,,,,,no,yes,C10 H16 N5 O13 P3,507.1810230000,506.995745157,517.029293535,511.980919623,522.0144680009,bmse000006.png,png,,,bmse000006.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000007,155,1,PubChem,D-(-)-3-Phosphoglyceric acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1",,,,,,,,,,,,,no,no,C3 H7 O7 P,186.0572410000,185.992939089,189.003003603,185.992939089,189.003003603,bmse000007.png,png,,,bmse000007.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000008,177,1,PubChem,D-Allose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1",,,,,,,,,,,,,no,no,C6 H12 O6,180.1558800000,180.063388118,186.083517145,180.063388118,186.083517145,bmse000008.png,png,,,bmse000008.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000010,199,1,PubChem,D-(-)-Fructose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m1/s1",,,,,,,,,,,,,no,no,C6 H12 O6,180.1558800000,180.063388118,186.083517145,180.063388118,186.083517145,bmse000010.png,png,,,bmse000010.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000011,223,1,PubChem,"D-Fructose-1,6-bisphosphate",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1",,,,,,,,,,,,,no,no,C6 H14 O12 P2,340.1156820000,339.996048935,346.016177961,339.996048935,346.016177961,bmse000011.png,png,,,bmse000011.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000012,244,1,PubChem,D-Fructose-6-phosphate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1",,,,,,,,,,,,,no,no,C6 H13 O9 P,260.1357810000,260.029718526,266.049847553,260.029718526,266.049847553,bmse000012.png,png,,,bmse000012.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000013,271,1,PubChem,D-(+)-Galactose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1",,,,,,,,,,,,,no,no,C6 H12 O6,180.1558800000,180.063388118,186.083517145,180.063388118,186.083517145,bmse000013.png,png,,,bmse000013.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000015,294,1,PubChem,D-(+)-Glucose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1",,,,,,,,,,,,,no,no,C6 H12 O6,180.1558800000,180.063388118,186.083517145,180.063388118,186.083517145,bmse000015.png,png,,,bmse000015.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000016,319,1,PubChem,D-Glucose 6-phosphate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1",,,,,,,,,,,,,no,no,C6 H13 O9 P,260.1357810000,260.029718526,266.049847553,260.029718526,266.049847553,bmse000016.png,png,,,bmse000016.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000017,341,1,PubChem,D-(+)-Maltose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1",,,,,,,,,,,,,no,no,C12 H22 O11,342.2964800000,342.116211549,354.156469603,342.116211549,354.156469603,bmse000017.png,png,,,bmse000017.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000018,365,1,PubChem,D-(+)-Mannose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1",,,,,,,,,,,,,no,no,C6 H12 O6,180.1558800000,180.063388118,186.083517145,180.063388118,186.083517145,bmse000018.png,png,,,bmse000018.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000019,388,1,PubChem,D-Ornithine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1",,,,,,,,,,,,,no,no,C5 H12 N2 O2,132.1609800000,132.08987764,137.106651829,134.083947426,139.1007216152,bmse000019.png,png,,,bmse000019.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000020,412,1,PubChem,D-Psicose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m1/s1",,,,,,,,,,,,,no,no,C6 H12 O6,180.1558800000,180.063388118,186.083517145,180.063388118,186.083517145,bmse000020.png,png,,,bmse000020.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000022,434,1,PubChem,D-(+)-Sorbose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1",,,,,,,,,,,,,no,no,C6 H12 O6,180.1558800000,180.063388118,186.083517145,180.063388118,186.083517145,bmse000022.png,png,,,bmse000022.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000023,457,1,PubChem,D-(-)-Tagatose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1",,,,,,,,,,,,,no,no,C6 H12 O6,180.1558800000,180.063388118,186.083517145,180.063388118,186.083517145,bmse000023.png,png,,,bmse000023.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000025,481,1,PubChem,D-(+)-Threo-isocitric acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4-/m1/s1",,,,,,,,,,,,,no,no,C6 H8 O7,192.1235200000,192.027002611,198.047131638,192.027002611,198.047131638,bmse000025.png,png,,,bmse000025.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000026,503,1,PubChem,D-(+)-Xylose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1",,,,,,,,,,,,,no,no,C5 H10 O5,150.1299000000,150.052823432,155.069597621,150.052823432,155.069597621,bmse000026.png,png,,,bmse000026.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000027,527,1,PubChem,D-Xylulose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4+,5+/m1/s1",,,,,,,,,,,,,no,no,C5 H10 O5,150.1299000000,150.052823432,155.069597621,150.052823432,155.069597621,bmse000027.png,png,,,bmse000027.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000028,548,1,PubChem,L-Alanine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",,,,,,,,,,,,,no,no,C3 H7 N O2,89.0931800000,89.0476784741,92.0577429875,90.0447133673,93.0547778807,bmse000028.png,png,,,bmse000028.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000029,571,1,PubChem,L-Arginine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",,,,,,,,,,,,,no,no,C6 H14 N4 O2,174.2009600000,174.111675714,180.131804741,178.099815287,184.119944314,bmse000029.png,png,,,bmse000029.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000030,596,1,PubChem,L-Asparagine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",,,,,,,,,,,,,no,no,C4 H8 N2 O3,132.1179200000,132.053492133,136.066911485,134.04756192,138.0609812711,bmse000030.png,png,,,bmse000030.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000031,621,1,PubChem,L-Aspartic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",,,,,,,,,,,,,no,no,C4 H7 N O4,133.1026800000,133.037507718,137.05092707,134.034542612,138.0479619627,bmse000031.png,png,,,bmse000031.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000032,644,1,PubChem,L-Citrulline,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1",,,,,,,,,,,,,no,no,C6 H13 N3 O3,175.1857200000,175.095691299,181.115820326,178.086795979,184.1069250056,bmse000032.png,png,,,bmse000032.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000033,669,1,PubChem,L-Cystathionine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+/m0/s1",,,,,,,,,,,,,no,no,C7 H14 N2 O4 S,222.2620600000,222.067427638,229.090911503,224.061497425,231.0849812892,bmse000033.png,png,,,bmse000033.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000034,691,1,PubChem,L-Cysteine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",,,,,,,,,,,,,no,no,C3 H7 N O2 S,121.1581800000,121.019749164,124.029813677,122.016784057,125.0268485707,bmse000034.png,png,,,bmse000034.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000035,715,1,PubChem,L-Cystine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1",,,,,,,,,,,,,no,no,C6 H12 N2 O4 S2,240.3004800000,240.023848264,246.043977291,242.01791805,248.0380470772,bmse000035.png,png,,,bmse000035.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000036,742,1,PubChem,L-(-)-Fucose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m0/s1",,,,,,,,,,,,,no,no,C6 H12 O5,164.1564800000,164.068473496,170.088602522,164.068473496,170.088602522,bmse000036.png,png,,,bmse000036.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000037,764,1,PubChem,L-Glutamic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",,,,,,,,,,,,,no,no,C5 H9 N O4,147.1292600000,147.053157782,152.069931972,148.050192676,153.0669668647,bmse000037.png,png,,,bmse000037.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000038,789,1,PubChem,L-Glutamine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1",,,,,,,,,,,,,no,no,C5 H10 N2 O3,146.1445000000,146.069142198,151.085916387,148.063211984,153.0799861731,bmse000038.png,png,,,bmse000038.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000039,812,1,PubChem,L-Histidine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",,,,,,,,,,,,,no,yes,C6 H9 N3 O2,155.1545600000,155.069476549,161.089605576,158.060581228,164.0807102551,bmse000039.png,png,,,bmse000039.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000040,833,1,PubChem,L-Homoserine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1",,,,,,,,,,,,,no,no,C4 H9 N O3,119.1191600000,119.05824316,123.071662512,120.055278054,124.0686974048,bmse000040.png,png,,,bmse000040.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000041,855,1,PubChem,L-Isoleucine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",,,,,,,,,,,,,no,no,C6 H13 N O2,131.1729200000,131.094628667,137.114757693,132.09166356,138.1117925867,bmse000041.png,png,,,bmse000041.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000042,878,1,PubChem,L-Leucine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",,,,,,,,,,,,,no,no,C6 H13 N O2,131.1729200000,131.094628667,137.114757693,132.09166356,138.1117925867,bmse000042.png,png,,,bmse000042.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000043,902,1,PubChem,L-Lysine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",,,,,,,,,,,,,no,no,C6 H14 N2 O2,146.1875600000,146.105527704,152.125656731,148.09959749,154.1197265172,bmse000043.png,png,,,bmse000043.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000044,926,1,PubChem,L-Methionine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",,,,,,,,,,,,,no,no,C5 H11 N O2 S,149.2113400000,149.051049293,154.067823481,150.048084186,155.0648583747,bmse000044.png,png,,,bmse000044.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000045,951,1,PubChem,L-Phenylalanine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",,,,,,,,,,,,,no,yes,C9 H11 N O2,165.1891400000,165.078978603,174.109172143,166.076013496,175.1062070359,bmse000045.png,png,,,bmse000045.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000046,976,1,PubChem,Malic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1",,,,,,,,,,,,,no,no,C4 H6 O5,134.0874400000,134.021523303,138.034942654,134.021523303,138.034942654,bmse000046.png,png,,,bmse000046.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000047,1000,1,PubChem,L-Proline,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",,,,,,,,,,,,,no,no,C5 H9 N O2,115.1304600000,115.063328538,120.080102727,116.060363431,121.0771376205,bmse000047.png,png,,,bmse000047.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000048,1024,1,PubChem,L-Serine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",,,,,,,,,,,,,no,no,C3 H7 N O3,105.0925800000,105.042593096,108.05265761,106.039627989,109.0496925028,bmse000048.png,png,,,bmse000048.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000049,1045,1,PubChem,L-Threonine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",,,,,,,,,,,,,no,no,C4 H9 N O3,119.1191600000,119.05824316,123.071662512,120.055278054,124.0686974048,bmse000049.png,png,,,bmse000049.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000050,1066,1,PubChem,L-Tryptophan,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",,,,,,,,,,,,,no,yes,C11 H12 N2 O2,204.2251800000,204.08987764,215.126780856,206.083947426,217.120850642,bmse000050.png,png,,,bmse000050.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000051,1086,1,PubChem,L-Tyrosine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",,,,,,,,,,,,,no,yes,C9 H11 N O3,181.1885400000,181.073893225,190.104086765,182.070928118,191.101121658,bmse000051.png,png,,,bmse000051.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000052,1114,1,PubChem,L-Valine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",,,,,,,,,,,,,no,no,C5 H11 N O2,117.1463400000,117.078978603,122.095752792,118.076013496,123.0927876847,bmse000052.png,png,,,bmse000052.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000053,1135,1,PubChem,NAD,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",,,,,,,,,,,,,no,yes,C21 H28 N7 O14 P2 +,664.433042,664.1169466646,685.1873982584,671.096190917,692.1666425108,bmse000053.png,png,,,bmse000053.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000054,1161,1,PubChem,NADH,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",,,,,,,,,,,,,no,yes,C21 H29 N7 O14 P2,665.4409820000,665.124771697,686.19522329,672.104015949,693.1744675429,bmse000054.png,png,,,bmse000054.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000055,1189,1,PubChem,NADPH,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",,,,,,,,,,,,,no,yes,C21 H30 N7 O17 P3,745.4208830000,745.091102105,766.161553699,752.070346357,773.1407979513,bmse000055.png,png,,,bmse000055.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000056,1216,1,PubChem,N-Acetyl-D-mannosamine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8+/m1/s1",,,,,,,,,,,,,no,no,C8 H15 N O6,221.2078000000,221.089937219,229.116775922,222.086972113,230.1138108149,bmse000056.png,png,,,bmse000056.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000057,1238,1,PubChem,N-Acetylneuraminic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1",,,,,,,,,,,,,no,no,C11 H19 N O9,309.2698600000,309.105981214,320.14288443,310.103016107,321.139919323,bmse000057.png,png,,,bmse000057.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000058,1260,1,PubChem,O-Succinyl-L-homoserine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1",,,,,,,,,,,,,no,no,C8 H13 N O6,219.1919200000,219.074287155,227.101125857,220.071322048,228.0981607507,bmse000058.png,png,,,bmse000058.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000059,1282,1,PubChem,s-(5'-Adenosyl)-L-methionine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27+/m0/s1",,,,,,,,,,,,,no,yes,C15 H23 N6 O5 S +,399.44532,399.14506357,414.195386137,405.1272729292,420.1775954962,bmse000059.png,png,,,bmse000059.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000060,1303,1,PubChem,Adenine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",,,,,,,,,,,,,no,yes,C5 H5 N5,135.1267000000,135.054495186,140.071269376,140.039669652,145.0564438415,bmse000060.png,png,,,bmse000060.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000061,1330,1,PubChem,Adenosine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",,,,,,,,,,,,,no,yes,C10 H13 N5 O4,267.2413200000,267.096753932,277.13030231,272.081928398,282.1154767757,bmse000061.png,png,,,bmse000061.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000062,1356,1,PubChem,Adonitol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+",,,,,,,,,,,,,no,no,C5 H12 O5,152.1457800000,152.068473496,157.085247685,152.068473496,157.085247685,bmse000062.png,png,,,bmse000062.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000063,1379,1,PubChem,Agmatine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)",,,,,,,,,,,,,no,no,C5 H14 N4,130.1914600000,130.12184647,135.138620659,134.109986043,139.126760232,bmse000063.png,png,,,bmse000063.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000064,1403,1,PubChem,alpha-Ketoglutaric acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)",,,,,,,,,,,,,no,no,C5 H6 O5,146.0981400000,146.021523303,151.038297492,146.021523303,151.038297492,bmse000064.png,png,,,bmse000064.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000065,1428,1,PubChem,Lactose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1",,,,,,,,,,,,,no,no,C12 H22 O11,342.2964800000,342.116211549,354.156469603,342.116211549,354.156469603,bmse000065.png,png,,,bmse000065.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000066,1452,1,PubChem,4-Aminobenzoic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",,,,,,,,,,,,,no,yes,C7 H7 N O2,137.1359800000,137.047678474,144.071162339,138.044713367,145.0681972319,bmse000066.png,png,,,bmse000066.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000067,1475,1,PubChem,Anthranilic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",,,,,,,,,,,,,no,yes,C7 H7 N O2,137.1359800000,137.047678474,144.071162339,138.044713367,145.0681972319,bmse000067.png,png,,,bmse000067.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000068,1498,1,PubChem,L-(-) Arabitol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1",,,,,,,,,,,,,no,no,C5 H12 O5,152.1457800000,152.068473496,157.085247685,152.068473496,157.085247685,bmse000068.png,png,,,bmse000068.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000069,1520,1,PubChem,Betaine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3",,,,,,,,,,,,,no,no,C5 H11 N O2,117.1463400000,117.078978603,122.095752792,118.076013496,123.0927876847,bmse000069.png,png,,,bmse000069.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000070,1544,1,PubChem,Betaine aldehyde,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1",,,,,,,,,,,,,no,no,C5 H12 N O +,102.1543314201,102.091340433,107.108114622,103.088375326,108.1056980947,bmse000070.png,png,,,bmse000070.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000071,1566,1,PubChem,cyclic AMP,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",,,,,,,,,,,,,no,yes,C10 H12 N5 O6 P,329.2059410000,329.052519654,339.086068032,334.03769412,344.0712424978,bmse000071.png,png,,,bmse000071.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000072,1588,1,PubChem,Cadaverine,non-polymer,,,,,,,,,,,,,,,,InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2,,,,,,,,,,,,,no,no,C5 H14 N2,102.1780600000,102.11569846,107.132472649,104.109768246,109.1265424352,bmse000072.png,png,,,bmse000072.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000073,1608,1,PubChem,L-Canavanine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1",,,,,,,,,,,,,no,no,C5 H12 N4 O3,176.1737800000,176.090940272,181.107714461,180.079079845,185.0958540341,bmse000073.png,png,,,bmse000073.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000074,1631,1,PubChem,D-Carnitine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1",,,,,,,,,,,,,no,no,C7 H16 N O3 +,162.20684,162.1130183851,169.1365022497,163.1100532783,170.1335371429,bmse000074.png,png,,,bmse000074.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000075,1655,1,PubChem,Chorismic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1",,,,,,,,,,,,,no,no,C10 H10 O6,226.1828000000,226.047738054,236.081286432,226.047738054,236.081286432,bmse000075.png,png,,,bmse000075.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000076,1677,1,PubChem,Citrate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",,,,,,,,,,,,,no,no,C6 H8 O7,192.1235200000,192.027002611,198.047131638,192.027002611,198.047131638,bmse000076.png,png,,,bmse000076.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000077,1701,1,PubChem,Coumarin,non-polymer,,,,,,,,,,,,,,,,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,,,,,,,,,,,,,no,yes,C9 H6 O2,146.1427400000,146.036779437,155.066972977,146.036779437,155.066972977,bmse000077.png,png,,,bmse000077.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000078,1723,1,PubChem,Creatine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)",,,,,,,,,,,,,no,no,C4 H9 N3 O2,131.1331600000,131.069476549,135.0828959,134.060581228,138.0740005795,bmse000078.png,png,,,bmse000078.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000079,1747,1,PubChem,Creatine phosphate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)",,,,,,,,,,,,,no,no,C4 H10 N3 O5 P,211.1130610000,211.035806957,215.049226308,214.026911637,218.0403309879,bmse000079.png,png,,,bmse000079.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000080,1768,1,PubChem,"3,4-Dehydro-d/L-proline",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8)/t4-/m0/s1",,,,,,,,,,,,,no,no,C5 H7 N O2,113.1145800000,113.047678474,118.064452663,114.044713367,119.0614875563,bmse000080.png,png,,,bmse000080.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000083,1790,1,PubChem,Fumaric acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+",,,,,,,,,,,,,no,no,C4 H4 O4,116.0721600000,116.010958617,120.024377968,116.010958617,120.024377968,bmse000083.png,png,,,bmse000083.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000084,1812,1,PubChem,Gluconic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1",,,,,,,,,,,,,no,no,C6 H12 O7,196.1552800000,196.05830274,202.078431767,196.05830274,202.078431767,bmse000084.png,png,,,bmse000084.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000086,1834,1,PubChem,alpha-D-Glucose-1-phosphate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1",,,,,,,,,,,,,no,no,C6 H13 O9 P,260.1357810000,260.029718526,266.049847553,260.029718526,266.049847553,bmse000086.png,png,,,bmse000086.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000087,1856,1,PubChem,"alpha-D-Glucose 1,6-bisphosphate",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6-/m1/s1",,,,,,,,,,,,,no,no,C6 H14 O12 P2,340.1156820000,339.996048935,346.016177961,339.996048935,346.016177961,bmse000087.png,png,,,bmse000087.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000089,1878,1,PubChem,Glycine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",,,,,,,,,,,,,no,no,C2 H5 N O2,75.0666000000,75.0320284099,77.0387380855,76.0290633031,78.0357729787,bmse000089.png,png,,,bmse000089.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000090,1901,1,PubChem,Guanine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)",,,,,,,,,,,,,no,yes,C5 H5 N5 O,151.1261000000,151.049409809,156.066183998,156.034584275,161.0513584636,bmse000090.png,png,,,bmse000090.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000091,1923,1,PubChem,Guanosine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",,,,,,,,,,,,,no,yes,C10 H13 N5 O5,283.2407200000,283.091668554,293.125216932,288.07684302,298.1103913978,bmse000091.png,png,,,bmse000091.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000092,1950,1,PubChem,4-Hydroxy-benzoic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",,,,,,,,,,,,,no,yes,C7 H6 O3,138.1207400000,138.031694059,145.055177923,138.031694059,145.055177923,bmse000092.png,png,,,bmse000092.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000093,1971,1,PubChem,trans-3-Hydroxycinnamic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+",,,,,,,,,,,,,no,yes,C9 H8 O3,164.1580200000,164.047344123,173.077537663,164.047344123,173.077537663,bmse000093.png,png,,,bmse000093.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000094,1993,1,PubChem,Hypoxanthine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)",,,,,,,,,,,,,no,yes,C5 H4 N4 O,136.1114600000,136.038510771,141.05528496,140.026650344,145.0434245331,bmse000094.png,png,,,bmse000094.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000095,2015,1,PubChem,i-Erythritol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+",,,,,,,,,,,,,no,no,C4 H10 O4,122.1198000000,122.057908809,126.071328161,122.057908809,126.071328161,bmse000095.png,png,,,bmse000095.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000096,2037,1,PubChem,Imidazole,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",,,,,,,,,,,,,no,yes,C3 H4 N2,68.0772600000,68.0374481388,71.0475126522,70.0315179252,73.0415824386,bmse000096.png,png,,,bmse000096.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000097,2059,1,PubChem,Indole,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",,,,,,,,,,,,,no,yes,C8 H7 N,117.1478800000,117.05784923,125.084687932,118.054884123,126.0817228255,bmse000097.png,png,,,bmse000097.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000098,2081,1,PubChem,Inosine,non-polymer,bmse000098,,,,,,,,,,,,,,,"InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1",,,,,,,,,,,,,no,yes,C10 H12 N4 O5,268.22608,268.0807695165,278.1143178945,272.0689090893,282.1024574673,bmse000098.png,png,,,bmse000098.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000099,2106,1,PubChem,D-Mannitol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1",,,,,,,,,,,,,no,no,C6 H14 O6,182.1717600000,182.079038182,188.099167209,182.079038182,188.099167209,bmse000099.png,png,,,bmse000099.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000100,2128,1,PubChem,meso-Erythritol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+",,,,,,,,,,,,,no,no,C4 H10 O4,122.1198000000,122.057908809,126.071328161,122.057908809,126.071328161,bmse000100.png,png,,,bmse000100.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000101,2150,1,PubChem,3-Methyl-2-oxobutinoic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)",,,,,,,,,,,,,no,no,C5 H8 O3,116.1152200000,116.047344123,121.064118312,116.047344123,121.064118312,bmse000101.png,png,,,bmse000101.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000102,2172,1,BMRB,muco-Inositol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5+,6+",,,,,,,,,,,,,no,no,C6 H12 O6,180.1558800000,180.063388118,186.083517145,180.063388118,186.083517145,bmse000102.png,png,,,bmse000102.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000103,2194,1,BMRB,myo-Inositol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-",,,,,,,,,,,,,no,no,C6 H12 O6,180.1558800000,180.063388118,186.083517145,180.063388118,186.083517145,bmse000103.png,png,,,bmse000103.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000104,2217,1,PubChem,Nicotinic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",,,,,,,,,,,,,no,yes,C6 H5 N O2,123.1094000000,123.03202841,129.052157437,124.029063303,130.0491923299,bmse000104.png,png,,,bmse000104.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000105,2239,1,PubChem,(+/-) Nicotine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",,,,,,,,,,,,,no,yes,C10 H14 N2,162.2315600000,162.11569846,172.149246838,164.109768246,174.1433166242,bmse000105.png,png,,,bmse000105.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000106,2261,1,PubChem,Oxalate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",,,,,,,,,,,,,no,no,C2 H2 O4,90.0348800000,89.9953085526,92.0020182282,89.9953085526,92.0020182282,bmse000106.png,png,,,bmse000106.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000107,2279,1,PubChem,Phosphoenolpyruvic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)",,,,,,,,,,,,,no,no,C3 H5 O6 P,168.041961,167.9823744031,170.9924389165,167.9823744031,170.9924389165,bmse000107.png,png,,,bmse000107.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000108,2300,1,PubChem,Prephenic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/t6-,10+",,,,,,,,,,,,,no,yes,C10 H10 O6,226.1828000000,226.047738054,236.081286432,226.047738054,236.081286432,bmse000108.png,png,,,bmse000108.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000109,2321,1,PubChem,"Putrescine (1,4 diaminobutane)",non-polymer,,,,,,,,,,,,,,,,InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,,,,,,,,,,,,,no,no,C4 H12 N2,88.1514800000,88.1000483956,92.1134677468,90.094118182,94.1075375332,bmse000109.png,png,,,bmse000109.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000110,2343,1,PubChem,Pyridoxal,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3",,,,,,,,,,,,,no,yes,C8 H9 N O3,167.1619600000,167.05824316,175.085081863,168.055278054,176.082116756,bmse000110.png,png,,,bmse000110.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000111,2365,1,PubChem,Pyridoxal-5-phosphate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)",,,,,,,,,,,,,no,yes,C8 H10 N O6 P,247.1418610000,247.024573569,255.051412271,248.021608462,256.0484471644,bmse000111.png,png,,,bmse000111.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000112,2386,1,PubChem,Pyruvic acid,non-polymer,bmse000112,,,,,,,,,,,,,,,"InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)",,,,,,,,,,,,,no,no,C3 H4 O3,88.06206,88.0160439947,91.0261085081,88.0160439947,91.0261085081,bmse000112.png,png,,,bmse000112.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000113,2409,1,BMRB,scyllo-Inositol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-",,,,,,,,,,,,,no,no,C6 H12 O6,180.1558800000,180.063388118,186.083517145,180.063388118,186.083517145,bmse000113.png,png,,,bmse000113.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000114,2431,1,PubChem,Shikimic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1",,,,,,,,,,,,,no,no,C7 H10 O5,174.1513000000,174.052823432,181.076307296,174.052823432,181.076307296,bmse000114.png,png,,,bmse000114.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000115,2454,1,PubChem,D-Sorbitol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1",,,,,,,,,,,,,no,no,C6 H14 O6,182.1717600000,182.079038182,188.099167209,182.079038182,188.099167209,bmse000115.png,png,,,bmse000115.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000116,2476,1,PubChem,Spermidine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2",,,,,,,,,,,,,no,no,C7 H19 N3,145.2458600000,145.157897625,152.18138149,148.149002305,155.1724861697,bmse000116.png,png,,,bmse000116.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000117,2497,1,PubChem,Spermine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2",,,,,,,,,,,,,no,no,C10 H26 N4,202.3402400000,202.215746855,212.249295233,206.203886428,216.2374348062,bmse000117.png,png,,,bmse000117.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000118,2515,1,,succinic acid disodium salt,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",,,,,,,,,,,,,,,C4 H6 O4,118.0880400000,118.026608681,122.040028032,118.026608681,122.040028032,bmse000118.png,png,,,bmse000118.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000119,2534,1,PubChem,Sucrose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",,,,,,,,,,,,,no,no,C12 H22 O11,342.2964800000,342.116211549,354.156469603,342.116211549,354.156469603,bmse000119.png,png,,,bmse000119.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000120,2556,1,PubChem,Taurine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",,,,,,,,,,,,,no,no,C2 H7 N O3 S,125.1468800000,125.014663786,127.021373462,126.011698679,128.018408355,bmse000120.png,png,,,bmse000120.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000121,2578,1,PubChem,L-(-)-Threitol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+",,,,,,,,,,,,,no,no,C4 H10 O4,122.1198000000,122.057908809,126.071328161,122.057908809,126.071328161,bmse000121.png,png,,,bmse000121.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000123,2600,1,PubChem,trans 4 Hydroxy-L-proline,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",,,,,,,,,,,,,no,no,C5 H9 N O3,131.1298600000,131.05824316,136.075017349,132.055278054,137.0720522426,bmse000123.png,png,,,bmse000123.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000124,2626,1,PubChem,trans-Cinnamic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+",,,,,,,,,,,,,no,yes,C9 H8 O2,148.1586200000,148.052429501,157.082623041,148.052429501,157.082623041,bmse000124.png,png,,,bmse000124.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000125,2648,1,PubChem,D-Trehalose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",,,,,,,,,,,,,no,no,C12 H22 O11,342.2964800000,342.116211549,354.156469603,342.116211549,354.156469603,bmse000125.png,png,,,bmse000125.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000126,2671,1,PubChem,Uric acid,non-polymer,bmse000126,,,,,,,,,,,,,,,"InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)",,,,,,,,,,,,,no,yes,C5 H4 N4 O3,168.11026,168.0283400155,173.0451142045,172.0164795883,177.0332537773,bmse000126.png,png,,,bmse000126.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000127,2688,1,PubChem,Xanthine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",,,,,,,,,,,,,no,yes,C5 H4 N4 O2,152.1108600000,152.033425393,157.050199582,156.021564966,161.0383391552,bmse000127.png,png,,,bmse000127.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000128,2711,1,PubChem,Xanthosine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1",,,,,,,,,,,,,no,yes,C10 H12 N4 O6,284.2254800000,284.075684139,294.109232517,288.063823711,298.0973720894,bmse000128.png,png,,,bmse000128.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000129,2732,1,PubChem,Xylitol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-",,,,,,,,,,,,,no,no,C5 H12 O5,152.1457800000,152.068473496,157.085247685,152.068473496,157.085247685,bmse000129.png,png,,,bmse000129.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000130,2755,1,PubChem,Pyridoxamine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3",,,,,,,,,,,,,no,yes,C8 H12 N2 O2,168.1930800000,168.08987764,176.116716342,170.083947426,178.1107861286,bmse000130.png,png,,,bmse000130.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000131,2777,1,PubChem,Pyridoxamine-5-phosphate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)",,,,,,,,,,,,,no,yes,C8 H13 N2 O5 P,248.1729810000,248.056208048,256.083046751,250.050277835,258.077116537,bmse000131.png,png,,,bmse000131.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000132,2799,1,PubChem,Homovanillic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)",,,,,,,,,,,,,no,yes,C9 H10 O4,182.1733000000,182.057908809,191.08810235,182.057908809,191.08810235,bmse000132.png,png,,,bmse000132.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000133,2821,1,PubChem,Isonicotinic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)",,,,,,,,,,,,,no,yes,C6 H5 N O2,123.1094000000,123.03202841,129.052157437,124.029063303,130.0491923299,bmse000133.png,png,,,bmse000133.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000134,2843,1,PubChem,Ethacrynic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)",,,,,,,,,,,,,no,yes,C13 H12 O4 Cl2,303.1379800000,302.011264294,315.054877185,302.011264294,315.054877185,bmse000134.png,png,,,bmse000134.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000135,2865,1,PubChem,Cyanuric acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)",,,,,,,,,,,,,no,yes,C3 H3 N3 O3,129.0742200000,129.017440978,132.027505492,132.008545658,135.0186101712,bmse000135.png,png,,,bmse000135.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000137,2883,1,PubChem,Itaconic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)",,,,,,,,,,,,,no,no,C5 H6 O4,130.0987400000,130.026608681,135.04338287,130.026608681,135.04338287,bmse000137.png,png,,,bmse000137.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000138,2904,1,PubChem,D-Cellobiose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1",,,,,,,,,,,,,no,no,C12 H22 O11,342.2964800000,342.116211549,354.156469603,342.116211549,354.156469603,bmse000138.png,png,,,bmse000138.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000139,2928,1,PubChem,Amygdalin,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1",,,,,,,,,,,,,no,yes,C20 H27 N O11,457.4284800000,457.158410715,477.225507471,458.155445608,478.2225423642,bmse000139.png,png,,,bmse000139.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000140,2950,1,PubChem,D-Glucuronate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6+/m0/s1",,,,,,,,,,,,,no,no,C6 H10 O7,194.1394000000,194.042652676,200.062781702,194.042652676,200.062781702,bmse000140.png,png,,,bmse000140.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000141,2972,1,PubChem,"D-Galactono-1,4-lactone",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5-/m1/s1",,,,,,,,,,,,,no,no,C6 H10 O6,178.14,178.047738054,184.06786708,178.047738054,184.06786708,bmse000141.png,png,,,bmse000141.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000142,2994,1,PubChem,(+-)-Acetylcarnitine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m0/s1",,,,,,,,,,,,,no,no,C9 H17 N O4,203.2355800000,203.115758039,212.14595158,204.112792932,213.1429864727,bmse000142.png,png,,,bmse000142.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000143,3016,1,PubChem,5-Acetylamido-2-chloroaniline,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C8H9ClN2O/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,10H2,1H3,(H,11,12)",,,,,,,,,,,,,no,yes,C8 H9 N2 O Cl,184.6228600000,184.040340631,192.067179334,186.034410418,194.0612491202,bmse000143.png,png,,,bmse000143.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000144,3037,1,PubChem,Dihydroxyacetone,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2",,,,,,,,,,,,,no,no,C3 H6 O3,90.0779400000,90.0316940589,93.0417585723,90.0316940589,93.0417585723,bmse000144.png,png,,,bmse000144.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000145,3058,1,PubChem,N-Acetyl-L-Glutamine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1",,,,,,,,,,,,,no,no,C7 H12 N2 O4,188.1811800000,188.079706884,195.103190749,190.07377667,197.097260535,bmse000145.png,png,,,bmse000145.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000146,3083,1,PubChem,N-(2-Acetamido)iminodiacetic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)",,,,,,,,,,,,,no,no,C6 H10 N2 O5,190.1540000000,190.058971442,196.079100469,192.053041228,198.0731702551,bmse000146.png,png,,,bmse000146.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000147,3103,1,PubChem,4-Aminoantipyrine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3",,,,,,,,,,,,,no,yes,C11 H13 N3 O,203.2404200000,203.105862055,214.142765271,206.096966735,217.1338699504,bmse000147.png,png,,,bmse000147.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000148,3124,1,PubChem,Diethyl oxalacetate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C8H12O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h3-5H2,1-2H3",,,,,,,,,,,,,no,no,C8 H12 O5,188.1778800000,188.068473496,196.095312198,188.068473496,196.095312198,bmse000148.png,png,,,bmse000148.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000150,3144,1,PubChem,4-Hydroxycinnamic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",,,,,,,,,,,,,no,yes,C9 H8 O3,164.1580200000,164.047344123,173.077537663,164.047344123,173.077537663,bmse000150.png,png,,,bmse000150.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000151,3165,1,PubChem,alpha-D-Galactose 1-phosphate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1",,,,,,,,,,,,,no,no,C6 H13 O9 P,260.1357810000,260.029718526,266.049847553,260.029718526,266.049847553,bmse000151.png,png,,,bmse000151.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000152,3187,1,PubChem,Trigonelline,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",,,,,,,,,,,,,no,yes,C7 H8 N O2 +,138.14392,138.0555035062,145.0789873708,139.0525383994,146.076022264,bmse000152.png,png,,,bmse000152.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000153,3209,1,PubChem,L-Methionine methylsulfonium iodide,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H13NO2S.HI/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1",,,,,,,,,,,,,no,no,C6 H14 N O2 S I,291.1503300000,290.978992389,296.999121416,291.976027282,297.9961563088,bmse000153.png,png,,,bmse000153.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000154,3231,1,PubChem,4-(2-Aminoethyl)morpholine,non-polymer,,,,,,,,,,,,,,,,InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2,,,,,,,,,,,,,no,no,C6 H14 N2 O,130.18816,130.110613082,136.130742109,132.104682868,138.1248118951,bmse000154.png,png,,,bmse000154.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000155,3252,1,PubChem,Creatinine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",,,,,,,,,,,,,no,no,C4 H7 N3 O,113.1178800000,113.058911862,117.072331214,116.050016542,120.0634358932,bmse000155.png,png,,,bmse000155.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000156,3276,1,PubChem,Trimethyl phosphonoacetate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H11O5P/c1-8-5(6)4-11(7,9-2)10-3/h4H2,1-3H3",,,,,,,,,,,,,no,no,C5 H11 O5 P,182.1116010000,182.034409974,187.051184163,182.034409974,187.051184163,bmse000156.png,png,,,bmse000156.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000157,3297,1,PubChem,N-Acetyl-L-alanine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1",,,,,,,,,,,,,no,no,C5 H9 N O3,131.1298600000,131.05824316,136.075017349,132.055278054,137.0720522426,bmse000157.png,png,,,bmse000157.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000158,3319,1,PubChem,Uridine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",,,,,,,,,,,,,no,yes,C9 H12 N2 O6,244.2013800000,244.069536128,253.099729668,246.063605915,255.0937994548,bmse000158.png,png,,,bmse000158.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000159,3342,1,PubChem,beta-Alanine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",,,,,,,,,,,,,no,no,C3 H7 N O2,89.0931800000,89.0476784741,92.0577429875,90.0447133673,93.0547778807,bmse000159.png,png,,,bmse000159.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000160,3366,1,PubChem,Sarcosine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",,,,,,,,,,,,,no,no,C3 H7 N O2,89.0931800000,89.0476784741,92.0577429875,90.0447133673,93.0547778807,bmse000160.png,png,,,bmse000160.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000161,3387,1,PubChem,3-Hydroxybutyrate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1",,,,,,,,,,,,,no,no,C4 H8 O3,104.1045200000,104.047344123,108.060763474,104.047344123,108.060763474,bmse000161.png,png,,,bmse000161.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000162,3412,1,PubChem,L-Ornithine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",,,,,,,,,,,,,no,no,C5 H12 N2 O2,132.1609800000,132.08987764,137.106651829,134.083947426,139.1007216152,bmse000162.png,png,,,bmse000162.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000163,3433,1,PubChem,N-Acetyl-D-glucosamine 1-phosphate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1",,,,,,,,,,,,,no,no,C8 H16 N O9 P,301.1877010000,301.056267628,309.08310633,302.053302521,310.0801412233,bmse000163.png,png,,,bmse000163.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000166,3455,1,PubChem,D-Xylonate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3+,4+/m1/s1",,,,,,,,,,,,,no,no,C5 H10 O6,166.1293000000,166.047738054,171.064512243,166.047738054,171.064512243,bmse000166.png,png,,,bmse000166.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000167,3477,1,PubChem,L-Tartaric acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2+",,,,,,,,,,,,,no,no,C4 H6 O6,150.0868400000,150.016437925,154.029857276,150.016437925,154.029857276,bmse000167.png,png,,,bmse000167.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000168,3499,1,PubChem,Acetylcholine,non-polymer,bmse000168,ACH,,,,,,,,,,,,,,"InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1",,,,,,,,,,,,,no,no,C7 H16 N O2 +,146.20744,146.118103763,153.1415876276,147.1151386562,154.1386225208,bmse000168.png,png,,,bmse000168.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000169,3520,1,PubChem,L(+)-Selenomethionine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",,,,,,,,,,,,,no,no,C5 H11 N O2 Se,196.1063400000,196.995500402,202.012274591,197.992535296,203.0093094847,bmse000169.png,png,,,bmse000169.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000170,3542,1,PubChem,"L(-)-Glutathione, oxidized",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1",,,,,,,,,,,,,no,no,C20 H32 N6 O12 S2,612.6310800000,612.151961904,632.21905866,618.134171263,638.2012680188,bmse000170.png,png,,,bmse000170.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000171,3565,1,PubChem,(1-Amino-1-phenylmethyl)phosphonic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C7H10NO3P/c8-7(12(9,10)11)6-4-2-1-3-5-6/h1-5,7H,8H2,(H2,9,10,11)/t7-/m1/s1",,,,,,,,,,,,,no,yes,C7 H10 N O3 P,187.1329610000,187.039829703,194.063313567,188.036864596,195.0603484603,bmse000171.png,png,,,bmse000171.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000172,3586,1,PubChem,L-Kynurenine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1",,,,,,,,,,,,,no,yes,C10 H12 N2 O3,208.2138800000,208.084792262,218.11834064,210.078862048,220.1124104263,bmse000172.png,png,,,bmse000172.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000173,3608,1,PubChem,4-Hydroxyphenethyl alcohol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2",,,,,,,,,,,,,no,yes,C8 H10 O2,138.1638000000,138.068079565,146.094918268,138.068079565,146.094918268,bmse000173.png,png,,,bmse000173.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000174,3629,1,PubChem,5-(Acetylamino)-2-nitrobenzoic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H8N2O5/c1-5(12)10-6-2-3-8(11(15)16)7(4-6)9(13)14/h2-4H,1H3,(H,10,12)(H,13,14)",,,,,,,,,,,,,no,yes,C9 H8 N2 O5,224.1702200000,224.043321378,233.073514918,226.037391164,235.0675847043,bmse000174.png,png,,,bmse000174.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000175,3650,1,PubChem,Inosine 5'-monophosphate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",,,,,,,,,,,,,no,yes,C10 H13 N4 O8 P,348.2059810000,348.047099925,358.080648303,352.035239498,362.0687878757,bmse000175.png,png,,,bmse000175.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000176,3672,1,PubChem,"2-Amino-5-ethyl-1,3,4-thiadiazole",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C4H7N3S/c1-2-3-6-7-4(5)8-3/h2H2,1H3,(H2,5,7)",,,,,,,,,,,,,no,yes,C4 H7 N3 S,129.1834800000,129.03606793,133.049487282,132.02717261,136.0405919611,bmse000176.png,png,,,bmse000176.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000177,3692,1,PubChem,Indole-3-acetic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)",,,,,,,,,,,,,no,yes,C10 H9 N O2,175.1839600000,175.063328538,185.096876916,176.060363431,186.0939118095,bmse000177.png,png,,,bmse000177.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000178,3714,1,PubChem,alpha-Naphthoic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",,,,,,,,,,,,,no,yes,C11 H8 O2,172.1800200000,172.052429501,183.089332717,172.052429501,183.089332717,bmse000178.png,png,,,bmse000178.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000179,3735,1,PubChem,Propionic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",,,,,,,,,,,,,no,no,C3 H6 O2,74.0785400000,74.0367794368,77.0468439502,74.0367794368,77.0468439502,bmse000179.png,png,,,bmse000179.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000180,3756,1,PubChem,Cytosine,non-polymer,bmse000180,,,,,,,,,,,,,,,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",,,,,,,,,,,,,no,yes,C4 H5 N3 O,111.102,111.0432617982,115.0566811494,114.0343664778,118.0477858290,bmse000180.png,png,,,bmse000180.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000182,3777,1,PubChem,L-Ascorbate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2/t2-,5+/m0/s1",,,,,,,,,,,,,no,no,C6 H8 O6,176.1241200000,176.032087989,182.052217016,176.032087989,182.052217016,bmse000182.png,png,,,bmse000182.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000183,3799,1,PubChem,Succinic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",,,,,,,,,,,,,no,no,C4 H6 O4,118.0880400000,118.026608681,122.040028032,118.026608681,122.040028032,bmse000183.png,png,,,bmse000183.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000184,3822,1,PubChem,Glycerol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2",,,,,,,,,,,,,no,no,C3 H8 O3,92.0938200000,92.0473441231,95.0574086365,92.0473441231,95.0574086365,bmse000184.png,png,,,bmse000184.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000185,3845,1,PubChem,L-Glutathione reduced,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1",,,,,,,,,,,,,no,no,C10 H17 N3 O6 S,307.3234800000,307.083805984,317.117354362,310.074910664,320.1084590415,bmse000185.png,png,,,bmse000185.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000187,3871,1,PubChem,Uracil,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",,,,,,,,,,,,,no,yes,C4 H4 N2 O2,112.0867600000,112.027277383,116.040696734,114.021347169,118.0347665206,bmse000187.png,png,,,bmse000187.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000188,3891,1,PubChem,Uridine 5'-diphospho-N-acetlyglucosamine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16+/m1/s1",,,,,,,,,,,,,no,yes,C17 H27 N3 O17 P2,607.3537020000,607.081569478,624.138601721,610.072674158,627.1297064002,bmse000188.png,png,,,bmse000188.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000189,3911,1,PubChem,D-Glucosamine 6-phosphate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1",,,,,,,,,,,,,no,no,C6 H14 N O8 P,259.1510210000,259.045702941,265.065831968,260.042737835,266.0628668614,bmse000189.png,png,,,bmse000189.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000190,3933,1,PubChem,Cytidine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",,,,,,,,,,,,,no,yes,C9 H13 N3 O5,243.2166200000,243.085520543,252.115714084,246.076625223,255.1068187632,bmse000190.png,png,,,bmse000190.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000191,3958,1,PubChem,Acetic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",,,,,,,,,,,,,no,no,C2 H4 O2,60.0519600000,60.0211293726,62.0278390482,60.0211293726,62.0278390482,bmse000191.png,png,,,bmse000191.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000193,3983,1,PubChem,DL-alpha-Glycerol phosphate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m0/s1",,,,,,,,,,,,,no,no,C3 H9 O6 P,172.0737210000,172.013674532,175.023739045,172.013674532,175.023739045,bmse000193.png,png,,,bmse000193.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000194,4005,1,PubChem,L-Arginine L-Glutamate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H14N4O2.C5H9NO4/c7-4(5(11)12)2-1-3-10-6(8)9;6-3(5(9)10)1-2-4(7)8/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);3H,1-2,6H2,(H,7,8)(H,9,10)/t4-;3-/m01/s1",,,,,,,,,,,,,no,no,C11 H23 N5 O6,321.3302200000,321.164833497,332.201736713,326.150007963,337.1869111787,bmse000194.png,png,,,bmse000194.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000195,4027,1,PubChem,N(alpha)-Acetyl-DL-ornithine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1",,,,,,,,,,,,,no,no,C7 H14 N2 O3,174.1976600000,174.100442326,181.123926191,176.094512113,183.1179959771,bmse000195.png,png,,,bmse000195.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000196,4049,1,PubChem,Methyl N-acetyl-alpha-D-glucosaminide,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7-,8-,9+/m1/s1",,,,,,,,,,,,,no,no,C9 H17 N O6,235.2343800000,235.105587284,244.135780824,236.102622177,245.1328157169,bmse000196.png,png,,,bmse000196.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000198,4071,1,PubChem,6-Phosphogluconic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1",,,,,,,,,,,,,no,no,C6 H13 O10 P,276.1351810000,276.024633148,282.044762175,276.024633148,282.044762175,bmse000198.png,png,,,bmse000198.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000199,4093,1,PubChem,Citraconic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-",,,,,,,,,,,,,no,no,C5 H6 O4,130.0987400000,130.026608681,135.04338287,130.026608681,135.04338287,bmse000199.png,png,,,bmse000199.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000200,4115,1,PubChem,Homogentisic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)",,,,,,,,,,,,,no,yes,C8 H8 O4,168.1467200000,168.042258745,176.069097448,168.042258745,176.069097448,bmse000200.png,png,,,bmse000200.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000201,4137,1,PubChem,Kanamycin,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7+,8-,9+,10-,11+,12+,13-,14-,15+,16-,17+,18-/m1/s1",,,,,,,,,,,,,no,no,C18 H36 N4 O11,484.4986400000,484.23805802,502.2984451,488.226197592,506.2865846727,bmse000201.png,png,,,bmse000201.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000202,4160,1,PubChem,HEPES,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)",,,,,,,,,,,,,no,no,C8 H18 N2 O4 S,238.3045200000,238.098727767,246.125566469,240.092797553,248.1196362554,bmse000202.png,png,,,bmse000202.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000203,4182,1,PubChem,Formate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",,,,,,,,,,,,,no,no,C H2 O2,46.0253800000,46.0054793084,47.0088341462,46.0054793084,47.0088341462,bmse000203.png,png,,,bmse000203.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000204,4204,1,PubChem,D-Ribose 5-phosphate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1",,,,,,,,,,,,,no,no,C5 H11 O8 P,230.1098010000,230.01915384,235.035928029,230.01915384,235.035928029,bmse000204.png,png,,,bmse000204.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000205,4225,1,PubChem,N-Acetyl-D-glucosamine 6-phosphate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5+,6-,7+,8+/m1/s1",,,,,,,,,,,,,no,no,C8 H16 N O9 P,301.1877010000,301.056267628,309.08310633,302.053302521,310.0801412233,bmse000205.png,png,,,bmse000205.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000206,4247,1,PubChem,Caffeine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",,,,,,,,,,,,,no,yes,C8 H10 N4 O2,194.1906000000,194.080375586,202.107214288,198.068515159,206.0953538612,bmse000206.png,png,,,bmse000206.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000207,4269,1,PubChem,Tryptamine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2",,,,,,,,,,,,,no,yes,C10 H12 N2,160.2156800000,160.100048396,170.133596774,162.094118182,172.12766656,bmse000207.png,png,,,bmse000207.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000208,4291,1,PubChem,L-(+) Lactic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1",,,,,,,,,,,,,no,no,C3 H6 O3,90.0779400000,90.0316940589,93.0417585723,90.0316940589,93.0417585723,bmse000208.png,png,,,bmse000208.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000209,4313,1,PubChem,D-Citrulline,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1",,,,,,,,,,,,,no,no,C6 H13 N3 O3,175.1857200000,175.095691299,181.115820326,178.086795979,184.1069250056,bmse000209.png,png,,,bmse000209.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000210,4334,1,PubChem,2'-Deoxyguanosine 5'-triphosphate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1",,,,,,,,,,,,,no,yes,C10 H16 N5 O13 P3,507.1810230000,506.995745157,517.029293535,511.980919623,522.0144680009,bmse000210.png,png,,,bmse000210.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000211,4355,1,PubChem,L(-)-Carnitine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1",,,,,,,,,,,,,no,no,C7 H15 N O3,161.1989000000,161.105193353,168.128677218,162.102228246,169.1257121108,bmse000211.png,png,,,bmse000211.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000212,4376,1,PubChem,Maleic Acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-",,,,,,,,,,,,,no,no,C4 H4 O4,116.0721600000,116.010958617,120.024377968,116.010958617,120.024377968,bmse000212.png,png,,,bmse000212.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000213,4399,1,PubChem,L-(+)-Arabinose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m0/s1",,,,,,,,,,,,,no,no,C5 H10 O5,150.1299000000,150.052823432,155.069597621,150.052823432,155.069597621,bmse000213.png,png,,,bmse000213.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000216,4421,1,PubChem,D-Galacturonic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6+/m0/s1",,,,,,,,,,,,,no,no,C6 H10 O7,194.1394000000,194.042652676,200.062781702,194.042652676,200.062781702,bmse000216.png,png,,,bmse000216.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000219,4443,1,PubChem,Quinolinic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)",,,,,,,,,,,,,no,yes,C7 H5 N O4,167.1189000000,167.021857654,174.045341519,168.018892547,175.0423764119,bmse000219.png,png,,,bmse000219.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000220,4465,1,PubChem,Phenylacetic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",,,,,,,,,,,,,no,yes,C8 H8 O2,136.1479200000,136.052429501,144.079268203,136.052429501,144.079268203,bmse000220.png,png,,,bmse000220.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000221,4487,1,PubChem,Raffinose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1",,,,,,,,,,,,,no,no,C18 H32 O16,504.4370800000,504.169034981,522.229422061,504.169034981,522.229422061,bmse000221.png,png,,,bmse000221.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000222,4509,1,PubChem,DL-Serine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",,,,,,,,,,,,,no,no,C3 H7 N O3,105.0925800000,105.042593096,108.05265761,106.039627989,109.0496925028,bmse000222.png,png,,,bmse000222.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000223,4531,1,PubChem,4-Nitrophenol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",,,,,,,,,,,,,no,yes,C6 H5 N O3,139.1088000000,139.026943032,145.047072059,140.023977925,146.044106952,bmse000223.png,png,,,bmse000223.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000224,4552,1,PubChem,Trimethylamine,non-polymer,,,,,,,,,,,,,,,,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,,,,,,,,,,,,,no,no,C3 H9 N,59.1102600000,59.0734992941,62.0835638075,60.0705341873,63.0805987007,bmse000224.png,png,,,bmse000224.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000225,4573,1,PubChem,"D,L-Glyceraldehyde",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1",,,,,,,,,,,,,no,no,C3 H6 O3,90.0779400000,90.0316940589,93.0417585723,90.0316940589,93.0417585723,bmse000225.png,png,,,bmse000225.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000226,4594,1,PubChem,FAD,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16-,19-,20-,21-,26-/m1/s1",,,,,,,,,,,,,no,yes,C27 H33 N9 O15 P2,785.5497420000,785.157134458,812.247715078,794.130448496,821.221029117,bmse000226.png,png,,,bmse000226.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000227,4615,1,PubChem,(+)-Biotin,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1",,,,,,,,,,,,,no,no,C10 H16 N2 O3 S,244.3106400000,244.08816308,254.121711458,246.082232867,256.1157812447,bmse000227.png,png,,,bmse000227.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000228,4638,1,PubChem,Polygalacturonic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1",,,,,,,,,,,,,no,no,C6 H10 O7,194.1394000000,194.042652676,200.062781702,194.042652676,200.062781702,bmse000228.png,png,,,bmse000228.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000230,4660,1,PubChem,"D-Glucono-1,5-lactone",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1",,,,,,,,,,,,,no,no,C6 H10 O6,178.14,178.047738054,184.06786708,178.047738054,184.06786708,bmse000230.png,png,,,bmse000230.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000231,4682,1,PubChem,N-Acetyl-D-glucosamine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1",,,,,,,,,,,,,no,no,C8 H15 N O6,221.2078000000,221.089937219,229.116775922,222.086972113,230.1138108149,bmse000231.png,png,,,bmse000231.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000232,4704,1,PubChem,Glycogen,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1",,,,,,,,,,,,,no,no,C24 H42 O21,666.5776800000,666.221858412,690.302374519,666.221858412,690.302374519,bmse000232.png,png,,,bmse000232.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000233,4725,1,PubChem,Melibiose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12+/m1/s1",,,,,,,,,,,,,no,no,C12 H22 O11,342.2964800000,342.116211549,354.156469603,342.116211549,354.156469603,bmse000233.png,png,,,bmse000233.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000235,4746,1,PubChem,L-Gulonolactone,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1",,,,,,,,,,,,,no,no,C6 H10 O6,178.14,178.047738054,184.06786708,178.047738054,184.06786708,bmse000235.png,png,,,bmse000235.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000236,4768,1,PubChem,D-Alanine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",,,,,,,,,,,,,no,no,C3 H7 N O2,89.0931800000,89.0476784741,92.0577429875,90.0447133673,93.0547778807,bmse000236.png,png,,,bmse000236.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000237,4789,1,PubChem,DL-Pipecolic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1",,,,,,,,,,,,,no,no,C6 H11 N O2,129.1570400000,129.078978603,135.099107629,130.076013496,136.0961425225,bmse000237.png,png,,,bmse000237.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000238,4811,1,PubChem,L-Malic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1",,,,,,,,,,,,,no,no,C4 H6 O5,134.0874400000,134.021523303,138.034942654,134.021523303,138.034942654,bmse000238.png,png,,,bmse000238.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000239,4833,1,PubChem,D-Saccharate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1",,,,,,,,,,,,,no,no,C6 H10 O8,210.1388000000,210.037567298,216.057696325,210.037567298,216.057696325,bmse000239.png,png,,,bmse000239.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000240,4855,1,PubChem,Stachyose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1",,,,,,,,,,,,,no,no,C24 H42 O21,666.5776800000,666.221858412,690.302374519,666.221858412,690.302374519,bmse000240.png,png,,,bmse000240.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000241,4877,1,PubChem,"N,N-Dimethylglycine",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)",,,,,,,,,,,,,no,no,C4 H9 N O2,103.1197600000,103.063328538,107.076747889,104.060363431,108.0737827827,bmse000241.png,png,,,bmse000241.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000242,4898,1,PubChem,Isethionic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)",,,,,,,,,,,,,no,no,C2 H6 O4 S,126.1316400000,125.998679371,128.005389047,125.998679371,128.005389047,bmse000242.png,png,,,bmse000242.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000243,4919,1,PubChem,Tyramine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",,,,,,,,,,,,,no,yes,C8 H11 N O,137.1790400000,137.08406398,145.110902683,138.081098874,146.107937576,bmse000243.png,png,,,bmse000243.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000244,4942,1,PubChem,Thymidine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1",,,,,,,,,,,,,no,yes,C10 H14 N2 O5,242.2285600000,242.09027157,252.123819948,244.084341357,254.1178897347,bmse000244.png,png,,,bmse000244.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000245,4964,1,PubChem,Glycolate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)",,,,,,,,,,,,,no,no,C2 H4 O3,76.0513600000,76.0160439947,78.0227536703,76.0160439947,78.0227536703,bmse000245.png,png,,,bmse000245.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000246,4985,1,PubChem,L-Carnosine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1",,,,,,,,,,,,,no,yes,C9 H14 N4 O3,226.2324600000,226.106590337,235.136783877,230.094729909,239.1249234495,bmse000246.png,png,,,bmse000246.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000247,5007,1,PubChem,D-Glucosamine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1",,,,,,,,,,,,,no,no,C6 H13 N O5,179.1711200000,179.079372533,185.09950156,180.076407426,186.096536453,bmse000247.png,png,,,bmse000247.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000248,5028,1,PubChem,"1,3-Dimethylurea",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)",,,,,,,,,,,,,no,no,C3 H8 N2 O,88.1084200000,88.0636628893,91.0737274027,90.0577326757,93.0677971891,bmse000248.png,png,,,bmse000248.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000249,5051,1,PubChem,Methyl 4-aminobutyrate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3",,,,,,,,,,,,,no,no,C5 H11 N O2,117.1463400000,117.078978603,122.095752792,118.076013496,123.0927876847,bmse000249.png,png,,,bmse000249.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000250,5072,1,PubChem,dAMP,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1",,,,,,,,,,,,,no,yes,C10 H14 N5 O6 P,331.2218210000,331.068169718,341.101718096,336.053344184,346.086892562,bmse000250.png,png,,,bmse000250.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000252,5094,1,PubChem,Salicylate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",,,,,,,,,,,,,no,yes,C7 H6 O3,138.1207400000,138.031694059,145.055177923,138.031694059,145.055177923,bmse000252.png,png,,,bmse000252.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000253,5115,1,PubChem,dADP,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1",,,,,,,,,,,,,no,yes,C10 H15 N5 O9 P2,411.2017220000,411.034500126,421.068048504,416.019674592,426.0532229704,bmse000253.png,png,,,bmse000253.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000254,5133,1,PubChem,D-Fructose 1-phosphate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1",,,,,,,,,,,,,no,no,C6 H13 O9 P,260.1357810000,260.029718526,266.049847553,260.029718526,266.049847553,bmse000254.png,png,,,bmse000254.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000255,5155,1,PubChem,ITP,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",,,,,,,,,,,,,no,yes,C10 H15 N4 O14 P3,508.1657830000,507.979760742,518.01330912,511.967900314,522.0014486925,bmse000255.png,png,,,bmse000255.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000256,5176,1,PubChem,Formaldehyde,non-polymer,,,,,,,,,,,,,,,,InChI=1S/CH2O/c1-2/h1H2,,,,,,,,,,,,,no,no,C H2 O,30.0259800000,30.0105646863,31.0139195241,30.0105646863,31.0139195241,bmse000256.png,png,,,bmse000256.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000257,5199,1,PubChem,FMN,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1",,,,,,,,,,,,,no,yes,C17 H21 N4 O9 P,456.3438010000,456.104614804,473.161647046,460.092754377,477.1497866192,bmse000257.png,png,,,bmse000257.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000258,5220,1,PubChem,Glycolaldehyde,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C2H4O2/c3-1-2-4/h1,4H,2H2",,,,,,,,,,,,,no,no,C2 H4 O2,60.0519600000,60.0211293726,62.0278390482,60.0211293726,62.0278390482,bmse000258.png,png,,,bmse000258.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000259,5241,1,PubChem,4-Hydroxybenzaldehyde,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",,,,,,,,,,,,,no,yes,C7 H6 O2,122.1213400000,122.036779437,129.060263301,122.036779437,129.060263301,bmse000259.png,png,,,bmse000259.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000260,5263,1,PubChem,Nicotinamide D-ribonucleotide,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1",,,,,,,,,,,,,no,yes,C11 H15 N2 O8 P,334.2191610000,334.056601979,345.093505194,336.050671765,347.0875749809,bmse000260.png,png,,,bmse000260.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000261,5283,1,PubChem,Acetyl phosphate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)",,,,,,,,,,,,,no,no,C2 H5 O5 P,140.0318610000,139.987459781,141.994169457,139.987459781,141.994169457,bmse000261.png,png,,,bmse000261.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000262,5304,1,PubChem,3-(4-Hydroxyphenyl)pyruvate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)",,,,,,,,,,,,,no,yes,C9 H8 O4,180.1574200000,180.042258745,189.072452285,180.042258745,189.072452285,bmse000262.png,png,,,bmse000262.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000263,5324,1,PubChem,NADP+,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",,,,,,,,,,,,,no,yes,C21 H29 N7 O17 P3 +,744.412943,744.083277073,765.1537286668,751.0625213254,772.1329729192,bmse000263.png,png,,,bmse000263.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000264,5345,1,PubChem,4-Nitrophenyl phosphate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)",,,,,,,,,,,,,no,yes,C6 H6 N O6 P,219.0887010000,218.99327344,225.013402467,219.990308334,226.0104373604,bmse000264.png,png,,,bmse000264.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000265,5367,1,PubChem,4-Nitrocatechol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H",,,,,,,,,,,,,no,yes,C6 H5 N O4,155.1082000000,155.021857654,161.041986681,156.018892547,162.0390215741,bmse000265.png,png,,,bmse000265.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000266,5389,1,PubChem,UDP,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",,,,,,,,,,,,,no,yes,C9 H14 N2 O12 P2,404.1611820000,404.002196945,413.032390485,405.996266731,415.0264602716,bmse000266.png,png,,,bmse000266.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000267,5410,1,PubChem,Formamide,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)",,,,,,,,,,,,,no,no,C H3 N O,45.0406200000,45.0214637236,46.0248185614,46.0184986168,47.0218534546,bmse000267.png,png,,,bmse000267.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000269,5433,1,PubChem,(R)-Lactate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1",,,,,,,,,,,,,no,no,C3 H6 O3,90.0779400000,90.0316940589,93.0417585723,90.0316940589,93.0417585723,bmse000269.png,png,,,bmse000269.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000270,5454,1,PubChem,GDP,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",,,,,,,,,,,,,no,yes,C10 H15 N5 O11 P2,443.2005220000,443.024329371,453.057877749,448.009503837,458.0430522146,bmse000270.png,png,,,bmse000270.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000271,5475,1,PubChem,CoA,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16-,20-/m1/s1",,,,,,,,,,,,,no,yes,C21 H36 N7 O16 P3 S,767.5341230000,767.115208366,788.185659959,774.094452618,795.1649042118,bmse000271.png,png,,,bmse000271.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000272,5494,1,PubChem,CDP,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",,,,,,,,,,,,,no,yes,C9 H15 N3 O11 P2,403.1764220000,403.01818136,412.0483749,406.00928604,415.03947958,bmse000272.png,png,,,bmse000272.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000273,5516,1,PubChem,D-Aspartate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1",,,,,,,,,,,,,no,no,C4 H7 N O4,133.1026800000,133.037507718,137.05092707,134.034542612,138.0479619627,bmse000273.png,png,,,bmse000273.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000274,5538,1,PubChem,Thiamin,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1",,,,,,,,,,,,,no,yes,C12 H17 N4 O S +,265.3540314201,265.1123068786,277.152016352,269.1004464514,281.140704505,bmse000274.png,png,,,bmse000274.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000275,5559,1,PubChem,"D-Fructose 2,6-bisphosphate",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1",,,,,,,,,,,,,no,no,C6 H14 O12 P2,340.1156820000,339.996048935,346.016177961,339.996048935,346.016177961,bmse000275.png,png,,,bmse000275.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000276,5581,1,PubChem,Ethanolamine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",,,,,,,,,,,,,no,no,C2 H7 N O,61.0830800000,61.052763852,63.0594735276,62.0497987452,64.0565084208,bmse000276.png,png,,,bmse000276.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000277,5604,1,PubChem,CTP,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",,,,,,,,,,,,,no,yes,C9 H16 N3 O14 P3,483.1563230000,482.984511769,492.014705309,485.975616448,495.0058099884,bmse000277.png,png,,,bmse000277.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000278,5626,1,PubChem,D-Ribulose 5-phosphate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1",,,,,,,,,,,,,no,no,C5 H11 O8 P,230.1098010000,230.01915384,235.035928029,230.01915384,235.035928029,bmse000278.png,png,,,bmse000278.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000279,5647,1,PubChem,Urocanate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+",,,,,,,,,,,,,no,yes,C6 H6 N2 O2,138.1240400000,138.042927447,144.063056474,140.036997234,146.0571262604,bmse000279.png,png,,,bmse000279.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000280,5668,1,PubChem,UMP,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",,,,,,,,,,,,,no,yes,C9 H13 N2 O9 P,324.1812810000,324.035866537,333.066060077,326.029936323,335.0601298632,bmse000280.png,png,,,bmse000280.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000281,5689,1,PubChem,Nicotinamide,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)",,,,,,,,,,,,,no,yes,C6 H6 N2 O,122.1246400000,122.048012825,128.068141852,124.042082611,130.0622116383,bmse000281.png,png,,,bmse000281.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000282,5710,1,PubChem,Alanine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)",,,,,,,,,,,,,no,no,C3 H7 N O2,89.0931800000,89.0476784741,92.0577429875,90.0447133673,93.0547778807,bmse000282.png,png,,,bmse000282.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000283,5730,1,PubChem,Orotate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)",,,,,,,,,,,,,no,yes,C5 H4 N2 O4,156.0962600000,156.017106627,161.033880816,158.011176414,163.0279506026,bmse000283.png,png,,,bmse000283.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000284,5751,1,PubChem,Benzonitrile,non-polymer,,,,,,,,,,,,,,,,InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H,,,,,,,,,,,,,no,yes,C7 H5 N,103.1213000000,103.042199166,110.06568303,104.039234059,111.0627179235,bmse000284.png,png,,,bmse000284.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000285,5773,1,PubChem,Choline,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1",,,,,,,,,,,,,no,no,C5 H14 N O +,104.1702114201,104.1075390767,109.1243132657,105.10402539,110.1213481589,bmse000285.png,png,,,bmse000285.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000286,5797,1,PubChem,Acetophenone,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3",,,,,,,,,,,,,no,yes,C8 H8 O,120.1485200000,120.057514879,128.084353581,120.057514879,128.084353581,bmse000286.png,png,,,bmse000286.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000287,5819,1,PubChem,Pantothenate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1",,,,,,,,,,,,,no,no,C9 H17 N O5,219.2349800000,219.110672661,228.140866202,220.107707555,229.1379010948,bmse000287.png,png,,,bmse000287.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000288,5840,1,PubChem,Pyridoxine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3",,,,,,,,,,,,,no,yes,C8 H11 N O3,169.1778400000,169.073893225,177.100731927,170.070928118,178.0977668202,bmse000288.png,png,,,bmse000288.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000289,5861,1,PubChem,S-Adenosyl-L-homocysteine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1",,,,,,,,,,,,,no,yes,C14 H20 N6 O5 S,384.4108000000,384.121588474,398.168556203,390.103797833,404.1507655621,bmse000289.png,png,,,bmse000289.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000290,5883,1,PubChem,Phenol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",,,,,,,,,,,,,no,yes,C6 H6 O,94.1112400000,94.0418648147,100.061993841,94.0418648147,100.061993841,bmse000290.png,png,,,bmse000290.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000291,5906,1,PubChem,Selenomethionine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1",,,,,,,,,,,,,no,no,C5 H11 N O2 Se,196.1063400000,196.995500402,202.012274591,197.992535296,203.0093094847,bmse000291.png,png,,,bmse000291.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000292,5927,1,PubChem,UDP glucuronate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1",,,,,,,,,,,,,no,yes,C15 H22 N2 O18 P2,580.2853020000,580.034284934,595.084607501,582.028354721,597.0786772878,bmse000292.png,png,,,bmse000292.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000293,5948,1,PubChem,Hydroquinone,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",,,,,,,,,,,,,no,yes,C6 H6 O2,110.1106400000,110.036779437,116.056908464,110.036779437,116.056908464,bmse000293.png,png,,,bmse000293.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000294,5971,1,PubChem,Methanol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/CH4O/c1-2/h2H,1H3",,,,,,,,,,,,,no,no,C H4 O,32.0418600000,32.0262147505,33.0295695883,32.0262147505,33.0295695883,bmse000294.png,png,,,bmse000294.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000295,5993,1,PubChem,UTP,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",,,,,,,,,,,,,no,yes,C9 H15 N2 O15 P3,484.1410830000,483.968527353,492.998720894,485.96259714,494.99279068,bmse000295.png,png,,,bmse000295.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000296,6014,1,PubChem,dTMP,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",,,,,,,,,,,,,no,yes,C10 H15 N2 O8 P,322.2084610000,322.056601979,332.090150357,324.050671765,334.0842201431,bmse000296.png,png,,,bmse000296.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000297,6034,1,PubChem,Ethanol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",,,,,,,,,,,,,no,no,C2 H6 O,46.0684400000,46.0418648147,48.0485744903,46.0418648147,48.0485744903,bmse000297.png,png,,,bmse000297.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000298,6056,1,PubChem,D-Glyceraldehyde,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1",,,,,,,,,,,,,no,no,C3 H6 O3,90.0779400000,90.0316940589,93.0417585723,90.0316940589,93.0417585723,bmse000298.png,png,,,bmse000298.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000299,6078,1,PubChem,Folate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m1/s1",,,,,,,,,,,,,no,yes,C19 H19 N7 O6,441.3974600000,441.139681379,460.203423297,448.118925631,467.1826675495,bmse000299.png,png,,,bmse000299.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000300,6103,1,PubChem,Benzoate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",,,,,,,,,,,,,no,yes,C7 H6 O2,122.1213400000,122.036779437,129.060263301,122.036779437,129.060263301,bmse000300.png,png,,,bmse000300.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000302,6125,1,PubChem,"1,2-Propanediol",non-polymer,bmse000302,,,,,,,,,,,,,,,"InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1",,,,,,,,,,,,,no,no,C3 H8 O2,76.09442,76.052429501,79.0624940144,76.052429501,79.0624940144,bmse000302.png,png,,,bmse000302.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000303,6147,1,PubChem,"1,3-Propanediol",non-polymer,bmse000303,,,,,,,,,,,,,,,"InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2",,,,,,,,,,,,,no,no,C3 H8 O2,76.09442,76.052429501,79.0624940144,76.052429501,79.0624940144,bmse000303.png,png,,,bmse000303.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000304,6166,1,,"1,4-Benzoquinone",non-polymer,bmse000304,,,,,,,,,,,,,,,InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H,,,,,,,,,,,,,,,C6 H4 O4,108.09476,108.0211293726,114.0412583994,108.0211293726,114.0412583994,bmse000304.png,png,,,bmse000304.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000305,6188,1,PubChem,1-amino-2-propanol,non-polymer,bmse000305,,,,,,,,,,,,,,,"InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/t3-/m0/s1",,,,,,,,,,,,,no,no,C3 H9 N O,75.10966,75.0684139162,78.0784784296,76.0654488094,79.0755133228,bmse000305.png,png,,,bmse000305.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000306,6210,1,PubChem,"(1R,3R,4R,5R)-(-)-Quinic acid",non-polymer,bmse000306,,,,,,,,,,,,,,,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1",,,,,,,,,,,,,no,no,C7 H12 O6,192.16658,192.0633881178,199.0868719824,192.0633881178,199.0868719824,bmse000306.png,png,,,bmse000306.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000307,6232,1,PubChem,2-Amino-1-phenylethanol,non-polymer,bmse000307,,,,,,,,,,,,,,,"InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/t8-/m1/s1",,,,,,,,,,,,,no,yes,C8 H11 N O,137.17904,137.0840639804,145.1109026828,138.0810988736,146.107937576,bmse000307.png,png,,,bmse000307.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000308,6255,1,PubChem,2-Aminoethyl dihydrogen phosphate,non-polymer,bmse000308,,,,,,,,,,,,,,,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",,,,,,,,,,,,,no,no,C2 H8 N O4 P,141.062981,141.0190942604,143.025803936,142.0161291536,144.0228388292,bmse000308.png,png,,,bmse000308.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000309,6276,1,PubChem,2-Aminoethylphosphonic acid,non-polymer,bmse000309,,,,,,,,,,,,,,,"InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)",,,,,,,,,,,,,no,no,C2 H8 N O3 P,125.063581,125.0241796383,127.0308893139,126.0212145315,128.0279242071,bmse000309.png,png,,,bmse000309.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000310,6297,1,PubChem,2-Aminophenol,non-polymer,bmse000310,,,,,,,,,,,,,,,"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",,,,,,,,,,,,,no,no,C6 H7 N O,109.12588,109.052763852,115.0728928788,110.0497987452,116.069927772,bmse000310.png,png,,,bmse000310.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000311,6319,1,PubChem,Cytidine-5'-monophosphate,non-polymer,bmse000311,,,,,,,,,,,,,,,"InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",,,,,,,,,,,,,no,yes,C9 H14 N3 O8 P,323.196521,323.0518509518,332.082044492,326.0429556314,335.0731491716,bmse000311.png,png,,,bmse000311.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000312,6341,1,PubChem,6-aminopenicillanic acid,non-polymer,bmse000312,,,,,,,,,,,,,,,"InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1",,,,,,,,,,,,,no,no,C8 H12 N2 O3 S,216.25748,216.0568629519,224.0837016543,218.0509327383,226.0777714407,bmse000312.png,png,,,bmse000312.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000313,6363,1,PubChem,beta-gentiobiose,non-polymer,bmse000313,,,,,,,,,,,,,,,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",,,,,,,,,,,,,no,no,C12 H22 O11,342.29648,342.1162115493,354.1564696029,342.1162115493,354.1564696029,bmse000313.png,png,,,bmse000313.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000314,6385,1,PubChem,d-desthiobiotin,non-polymer,bmse000314,,,,,,,,,,,,,,,"InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1",,,,,,,,,,,,,no,no,C10 H18 N2 O3,214.26152,214.1317424545,224.1652908325,216.1258122409,226.1593606189,bmse000314.png,png,,,bmse000314.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000315,6407,1,PubChem,D-Salicin,non-polymer,bmse000315,,,,,,,,,,,,,,,"InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1",,,,,,,,,,,,,no,yes,C13 H18 O7,286.27782,286.1052529325,299.1488658239,286.1052529325,299.1488658239,bmse000315.png,png,,,bmse000315.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000316,6429,1,PubChem,Epinephrine,non-polymer,bmse000316,,,,,,,,,,,,,,,"InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1",,,,,,,,,,,,,no,yes,C9 H13 N O3,183.20442,183.0895432888,192.119736829,184.086578182,193.1167717222,bmse000316.png,png,,,bmse000316.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000317,6451,1,PubChem,Gibberellic acid,non-polymer,bmse000317,,,,,,,,,,,,,,,"InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1",,,,,,,,,,,,,no,no,C19 H22 O6,346.37438,346.1416384388,365.205380357,346.1416384388,365.205380357,bmse000317.png,png,,,bmse000317.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000318,6473,1,PubChem,Sinapic acid,non-polymer,bmse000318,,,,,,,,,,,,,,,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",,,,,,,,,,,,,no,yes,C11 H12 O5,224.20998,224.0684734957,235.1053767115,224.0684734957,235.1053767115,bmse000318.png,png,,,bmse000318.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000319,6495,1,PubChem,3-Methyl-2-oxopentanoic acid,non-polymer,bmse000319,,,,,,,,,,,,,,,"InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m1/s1",,,,,,,,,,,,,no,no,C6 H10 O3,130.1418,130.0629941873,136.0831232141,130.0629941873,136.0831232141,bmse000319.png,png,,,bmse000319.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000320,6517,1,PubChem,2'-Deoxyuridine,non-polymer,bmse000320,,,,,,,,,,,,,,,"InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1",,,,,,,,,,,,,no,yes,C9 H12 N2 O5,228.20198,228.0746215061,237.1048150463,230.0686912925,239.0988848327,bmse000320.png,png,,,bmse000320.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000321,6537,1,PubChem,3-Hydroxyanthranilic acid,non-polymer,bmse000321,,,,,,,,,,,,,,,"InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)",,,,,,,,,,,,,no,yes,C7 H7 N O3,153.13538,153.0425930962,160.0660769608,154.0396279894,161.063111854,bmse000321.png,png,,,bmse000321.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000322,6559,1,PubChem,"3,4-Dihydroxy-L-phenylalanine",non-polymer,bmse000322,,,,,,,,,,,,,,,"InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1",,,,,,,,,,,,,no,yes,C9 H11 N O4,197.18794,197.0688078467,206.0990013869,198.0658427399,207.0960362801,bmse000322.png,png,,,bmse000322.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000323,6581,1,PubChem,2'-Deoxycytidine,non-polymer,bmse000323,,,,,,,,,,,,,,,"InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m1/s1",,,,,,,,,,,,,no,yes,C9 H13 N3 O4,227.21722,227.0906059213,236.1207994615,230.0817106009,239.1119041411,bmse000323.png,png,,,bmse000323.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000324,6604,1,PubChem,3-hydroxybenzoic acid,non-polymer,bmse000324,,,,,,,,,,,,,,,"InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)",,,,,,,,,,,,,no,yes,C7 H6 O3,138.12074,138.0316940589,145.0551779235,138.0316940589,145.0551779235,bmse000324.png,png,,,bmse000324.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000325,6626,1,PubChem,2-ketobutyric acid,non-polymer,bmse000325,,,,,,,,,,,,,,,"InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)",,,,,,,,,,,,,no,no,C4 H6 O3,102.08864,102.0316940589,106.0451134101,102.0316940589,106.0451134101,bmse000325.png,png,,,bmse000325.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000326,6647,1,PubChem,"2,5-dihydroxybenzoic acid",non-polymer,bmse000326,,,,,,,,,,,,,,,"InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)",,,,,,,,,,,,,no,yes,C7 H6 O4,154.12014,154.026608681,161.0500925456,154.026608681,161.0500925456,bmse000326.png,png,,,bmse000326.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000327,6670,1,PubChem,"3,5-Diiodo-L-tyrosine",non-polymer,bmse000327,,,,,,,,,,,,,,,"InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1",,,,,,,,,,,,,no,yes,C9 H9 N O3 I2,432.9816,432.8671791604,441.8973727006,433.8642140536,442.8944075938,bmse000327.png,png,,,bmse000327.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000328,6692,1,PubChem,"3,4-Dihydroxybenzoic acid",non-polymer,bmse000328,,,,,,,,,,,,,,,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",,,,,,,,,,,,,no,yes,C7 H6 O4,154.12014,154.026608681,161.0500925456,154.026608681,161.0500925456,bmse000328.png,png,,,bmse000328.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000329,6714,1,PubChem,"3,4-Dihydroxyphenylacetic acid",non-polymer,bmse000329,,,,,,,,,,,,,,,"InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)",,,,,,,,,,,,,no,yes,C8 H8 O4,168.14672,168.0422587452,176.0690974476,168.0422587452,176.0690974476,bmse000329.png,png,,,bmse000329.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000330,6736,1,PubChem,2-Furoic acid,non-polymer,bmse000330,,,,,,,,,,,,,,,"InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",,,,,,,,,,,,,no,yes,C5 H4 O3,112.08346,112.0160439947,117.0328181837,112.0160439947,117.0328181837,bmse000330.png,png,,,bmse000330.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000331,6758,1,PubChem,3-(2-Hydroxyphenyl)propionic acid,non-polymer,bmse000331,,,,,,,,,,,,,,,"InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)",,,,,,,,,,,,,no,yes,C9 H10 O3,166.1739,166.0629941873,175.0931877275,166.0629941873,175.0931877275,bmse000331.png,png,,,bmse000331.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000332,6780,1,PubChem,2-Chlorobenzoic acid,non-polymer,bmse000332,,,,,,,,,,,,,,,"InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)",,,,,,,,,,,,,no,yes,C7 H5 O2 Cl,156.5664,155.9978071147,163.0212909793,155.9978071147,163.0212909793,bmse000332.png,png,,,bmse000332.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000333,6802,1,PubChem,3-Ureidopropionic acid,non-polymer,bmse000333,,,,,,,,,,,,,,,"InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)",,,,,,,,,,,,,no,no,C4 H8 N2 O3,132.11792,132.0534921335,136.0669114847,134.0475619199,138.0609812711,bmse000333.png,png,,,bmse000333.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000334,6824,1,PubChem,3-Methylcatechol,non-polymer,bmse000334,,,,,,,,,,,,,,,"InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3",,,,,,,,,,,,,no,yes,C7 H8 O2,124.13722,124.052429501,131.0759133656,124.052429501,131.0759133656,bmse000334.png,png,,,bmse000334.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000335,6847,1,PubChem,3-Hydroxy-3-methylglutaric acid,non-polymer,bmse000335,,,,,,,,,,,,,,,"InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)",,,,,,,,,,,,,no,no,C6 H10 O5,162.1406,162.0528234315,168.0729524583,162.0528234315,168.0729524583,bmse000335.png,png,,,bmse000335.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000336,6868,1,PubChem,"3,5-dichlorocatechol",non-polymer,bmse000336,,,,,,,,,,,,,,,"InChI=1S/C6H4Cl2O2/c7-3-1-4(8)6(10)5(9)2-3/h1-2,9-10H",,,,,,,,,,,,,no,yes,C6 H4 O2 Cl2,179.00076,177.9588347926,183.9789638194,177.9588347926,183.9789638194,bmse000336.png,png,,,bmse000336.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000337,6890,1,PubChem,3-Iodo_L-tyrosine,non-polymer,bmse000337,,,,,,,,,,,,,,,"InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1",,,,,,,,,,,,,no,yes,C9 H10 N O3 I,307.08507,306.9705361925,316.0007297327,307.9675710857,316.9977646259,bmse000337.png,png,,,bmse000337.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000338,6913,1,PubChem,2-Hydroxyisocaproic acid,non-polymer,bmse000338,,,,,,,,,,,,,,,"InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m1/s1",,,,,,,,,,,,,no,no,C6 H12 O3,132.15768,132.0786442515,138.0987732783,132.0786442515,138.0987732783,bmse000338.png,png,,,bmse000338.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000339,6935,1,PubChem,3-hydroxyphenylacetic acid,non-polymer,bmse000339,,,,,,,,,,,,,,,"InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",,,,,,,,,,,,,no,yes,C8 H8 O3,152.14732,152.0473441231,160.0741828255,152.0473441231,160.0741828255,bmse000339.png,png,,,bmse000339.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000340,6957,1,PubChem,gamma-Aminobutyric acid,non-polymer,bmse000340,,,,,,,,,,,,,,,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",,,,,,,,,,,,,no,no,C4 H9 N O2,103.11976,103.0633285383,107.0767478895,104.0603634315,108.0737827827,bmse000340.png,png,,,bmse000340.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000341,6978,1,PubChem,6-Hydroxynicotinic acid,non-polymer,bmse000341,,,,,,,,,,,,,,,"InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)",,,,,,,,,,,,,no,yes,C6 H5 N O3,139.1088,139.026943032,145.0470720588,140.0239779252,146.044106952,bmse000341.png,png,,,bmse000341.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000342,7000,1,PubChem,L-Dihydroorotic acid,non-polymer,bmse000342,,,,,,,,,,,,,,,"InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1",,,,,,,,,,,,,no,no,C5 H6 N2 O4,158.11214,158.0327566914,163.0495308804,160.0268264778,165.0436006668,bmse000342.png,png,,,bmse000342.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000343,7023,1,PubChem,vanillin,non-polymer,bmse000343,,,,,,,,,,,,,,,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",,,,,,,,,,,,,no,yes,C8 H8 O3,152.14732,152.0473441231,160.0741828255,152.0473441231,160.0741828255,bmse000343.png,png,,,bmse000343.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000344,7046,1,PubChem,4-Guanidinobutyric acid,non-polymer,bmse000344,,,,,,,,,,,,,,,"InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)",,,,,,,,,,,,,no,no,C5 H11 N3 O2,145.15974,145.0851266129,150.1019008019,148.0762312925,153.0930054815,bmse000344.png,png,,,bmse000344.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000345,7068,1,PubChem,Valeric acid,non-polymer,bmse000345,,,,,,,,,,,,,,,"InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)",,,,,,,,,,,,,no,no,C5 H10 O2,102.1317,102.0680795652,107.0848537542,102.0680795652,107.0848537542,bmse000345.png,png,,,bmse000345.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000346,7089,1,PubChem,Barbituric acid,non-polymer,bmse000346,,,,,,,,,,,,,,,"InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)",,,,,,,,,,,,,no,no,C4 H4 N2 O3,128.08616,128.0221920051,132.0356113563,130.0162617915,134.0296811427,bmse000346.png,png,,,bmse000346.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000347,7110,1,PubChem,trans-2-Hydroxycinnamic acid,non-polymer,bmse000347,,,,,,,,,,,,,,,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",,,,,,,,,,,,,no,yes,C9 H8 O3,164.15802,164.0473441231,173.0775376633,164.0473441231,173.0775376633,bmse000347.png,png,,,bmse000347.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000348,7129,1,,DL-3-aminoisobutyric acid,non-polymer,bmse000348,,,,,,,,,,,,,,,"InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1",,,,,,,,,,,,,,,C4 H9 N O2,103.11976,89.0602545331,93.0736738843,104.0603634315,108.0737827827,bmse000348.png,png,,,bmse000348.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000349,7144,1,PubChem,Adenosine-3'-monophosphate,non-polymer,bmse000349,,,,,,,,,,,,,,,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",,,,,,,,,,,,,no,yes,C10 H14 N5 O7 P,347.221221,347.0630843401,357.0966327181,352.0482588061,362.0818071841,bmse000349.png,png,,,bmse000349.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000350,7166,1,PubChem,m-Cresol,non-polymer,bmse000350,,,,,,,,,,,,,,,"InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3",,,,,,,,,,,,,no,yes,C7 H8 O,108.13782,108.0575148789,115.0809987435,108.0575148789,115.0809987435,bmse000350.png,png,,,bmse000350.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000351,7189,1,PubChem,Hexanoic acid,non-polymer,bmse000351,,,,,,,,,,,,,,,"InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)",,,,,,,,,,,,,no,no,C6 H12 O2,116.15828,116.0837296294,122.1038586562,116.0837296294,122.1038586562,bmse000351.png,png,,,bmse000351.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000352,7210,1,PubChem,DL-threo-beta-Methylaspartate,non-polymer,bmse000352,,,,,,,,,,,,,,,"InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3+/m0/s1",,,,,,,,,,,,,no,no,C5 H9 N O4,147.12926,147.0531577825,152.0699319715,148.0501926757,153.0669668647,bmse000352.png,png,,,bmse000352.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000353,7232,1,PubChem,Nepsilon-Acetyl-L-lysine,non-polymer,bmse000353,,,,,,,,,,,,,,,"InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1",,,,,,,,,,,,,no,no,C8 H16 N2 O3,188.22424,188.1160923903,196.1429310927,190.1101621767,198.1370008791,bmse000353.png,png,,,bmse000353.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000354,7255,1,PubChem,Pimelic acid,non-polymer,bmse000354,,,,,,,,,,,,,,,"InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)",,,,,,,,,,,,,no,no,C7 H12 O4,160.16778,160.0735588736,167.0970427382,160.0735588736,167.0970427382,bmse000354.png,png,,,bmse000354.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000355,7276,1,PubChem,4-methyl-5-thiazoleethanol,non-polymer,bmse000355,,,,,,,,,,,,,,,"InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3",,,,,,,,,,,,,no,yes,C6 H9 N O S,143.20676,143.0404846062,149.060613633,144.0375194994,150.0576485262,bmse000355.png,png,,,bmse000355.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000356,7298,1,PubChem,p-Anisic_acid,non-polymer,bmse000356,,,,,,,,,,,,,,,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",,,,,,,,,,,,,no,yes,C8 H8 O3,152.14732,152.0473441231,160.0741828255,152.0473441231,160.0741828255,bmse000356.png,png,,,bmse000356.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000357,7317,1,,pyrrole-2-carboxylic acid,non-polymer,bmse000357,,,,,,,,,,,,,,,"InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1",,,,,,,,,,,,,,,C20 H30 O2,302.451,302.2245802072,322.2916769632,302.2245802072,322.2916769632,bmse000357.png,png,,,bmse000357.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000358,7332,1,PubChem,chlorohydroquinone,non-polymer,bmse000358,,,,,,,,,,,,,,,"InChI=1S/C6H5ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H",,,,,,,,,,,,,no,yes,C6 H5 O2 Cl,144.5557,143.9978071147,150.0179361415,143.9978071147,150.0179361415,bmse000358.png,png,,,bmse000358.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000359,7351,1,,D-3-Phenyllactic acid,non-polymer,bmse000359,,,,,,,,,,,,,,,"InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1",,,,,,,,,,,,,,,C9 H10 O3,166.1739,166.0629941873,175.0931877275,166.0629941873,175.0931877275,bmse000359.png,png,,,bmse000359.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000360,7366,1,PubChem,2-chloroethanol,non-polymer,bmse000360,,,,,,,,,,,,,,,"InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2",,,,,,,,,,,,,no,no,C2 H5 O Cl,80.5135,80.0028924926,82.0096021682,80.0028924926,82.0096021682,bmse000360.png,png,,,bmse000360.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000361,7387,1,PubChem,(R)-2-hydroxybutyric acid,non-polymer,bmse000361,,,,,,,,,,,,,,,"InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1",,,,,,,,,,,,,no,no,C4 H8 O3,104.10452,104.0473441231,108.0607634743,104.0473441231,108.0607634743,bmse000361.png,png,,,bmse000361.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000362,7409,1,PubChem,3-butyn-1-ol,non-polymer,bmse000362,,,,,,,,,,,,,,,"InChI=1S/C4H6O/c1-2-3-4-5/h1,5H,3-4H2",,,,,,,,,,,,,no,no,C4 H6 O,70.08984,70.0418648147,74.0552841659,70.0418648147,74.0552841659,bmse000362.png,png,,,bmse000362.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000363,7430,1,PubChem,Propargyl alcohol,non-polymer,bmse000363,,,,,,,,,,,,,,,"InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2",,,,,,,,,,,,,no,no,C3 H4 O,56.06326,56.0262147505,59.0362792639,56.0262147505,59.0362792639,bmse000363.png,png,,,bmse000363.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000364,7451,1,PubChem,5-hydroxyindole-3-acetic acid,non-polymer,bmse000364,,,,,,,,,,,,,,,"InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)",,,,,,,,,,,,,no,yes,C10 H9 N O3,191.18336,191.0582431604,201.0917915384,192.0552780536,202.0888264316,bmse000364.png,png,,,bmse000364.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000365,7474,1,PubChem,arbutin,non-polymer,bmse000365,,,,,,,,,,,,,,,"InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1",,,,,,,,,,,,,no,yes,C12 H16 O7,272.25124,272.0896028683,284.1298609219,272.0896028683,284.1298609219,bmse000365.png,png,,,bmse000365.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000366,7493,1,,beta-carotene,non-polymer,bmse000366,,,,,,,,,,,,,,,"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+",,,,,,,,,,,,,,,C40 H56,536.87264,536.4382017976,576.5723953096,536.4382017976,576.5723953096,bmse000366.png,png,,,bmse000366.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000367,7508,1,PubChem,Chloroacetic Acid,non-polymer,bmse000367,,,,,,,,,,,,,,,"InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)",,,,,,,,,,,,,no,no,C2 H3 O2 Cl,94.49702,93.9821570505,95.9888667261,93.9821570505,95.9888667261,bmse000367.png,png,,,bmse000367.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000368,7529,1,PubChem,cis-3-chloroacrylic acid,non-polymer,bmse000368,,,,,,,,,,,,,,,"InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1-",,,,,,,,,,,,,no,no,C3 H3 O2 Cl,106.50772,105.9821570505,108.9922215639,105.9821570505,108.9922215639,bmse000368.png,png,,,bmse000368.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000369,7551,1,PubChem,cis-3-hexen-1-ol,non-polymer,bmse000369,,,,,,,,,,,,,,,"InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-",,,,,,,,,,,,,no,no,C6 H12 O,100.15888,100.0888150073,106.1089440341,100.0888150073,106.1089440341,bmse000369.png,png,,,bmse000369.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000370,7573,1,PubChem,decanoic acid,non-polymer,bmse000370,,,,,,,,,,,,,,,"InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)",,,,,,,,,,,,,no,no,C10 H20 O2,172.2646,172.1463298862,182.1798782642,172.1463298862,182.1798782642,bmse000370.png,png,,,bmse000370.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000371,7594,1,PubChem,diethanolamine,non-polymer,bmse000371,,,,,,,,,,,,,,,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",,,,,,,,,,,,,no,no,C4 H11 N O2,105.13564,105.0789786025,109.0923979537,106.0760134957,110.0894328469,bmse000371.png,png,,,bmse000371.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000372,7615,1,PubChem,epsilon-caprolactam,non-polymer,bmse000372,,,,,,,,,,,,,,,"InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)",,,,,,,,,,,,,no,no,C6 H11 N O,113.15764,113.0840639804,119.1041930072,114.0810988736,120.1012279004,bmse000372.png,png,,,bmse000372.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000373,7636,1,PubChem,isovaleric-acid,non-polymer,bmse000373,,,,,,,,,,,,,,,"InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)",,,,,,,,,,,,,no,no,C5 H10 O2,102.1317,102.0680795652,107.0848537542,102.0680795652,107.0848537542,bmse000373.png,png,,,bmse000373.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000374,7656,1,,lanosterol,non-polymer,bmse000374,,,,,,,,,,,,,,,"InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1",,,,,,,,,,,,,,,C30 H50 O,426.7174,426.3861662271,456.4868113611,426.3861662271,456.4868113611,bmse000374.png,png,,,bmse000374.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000375,7671,1,PubChem,L-menthone,non-polymer,bmse000375,,,,,,,,,,,,,,,"InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1",,,,,,,,,,,,,no,no,C10 H18 O,154.24932,154.1357651999,164.1693135779,154.1357651999,164.1693135779,bmse000375.png,png,,,bmse000375.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000376,7693,1,PubChem,N-carbamyl-L-glutamic acid,non-polymer,bmse000376,,,,,,,,,,,,,,,"InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1",,,,,,,,,,,,,no,no,C6 H10 N2 O5,190.154,190.0589714419,196.0791004687,192.0530412283,198.0731702551,bmse000376.png,png,,,bmse000376.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000377,7715,1,PubChem,Phenethylamine,non-polymer,bmse000377,,,,,,,,,,,,,,,"InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2",,,,,,,,,,,,,no,yes,C8 H11 N,121.17964,121.0891493583,129.1159880607,122.0861842515,130.1130229539,bmse000377.png,png,,,bmse000377.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000378,7737,1,PubChem,suberic acid,non-polymer,bmse000378,,,,,,,,,,,,,,,"InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)",,,,,,,,,,,,,no,no,C8 H14 O4,174.19436,174.0892089378,182.1160476402,174.0892089378,182.1160476402,bmse000378.png,png,,,bmse000378.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000379,7758,1,PubChem,triethanolamine,non-polymer,bmse000379,,,,,,,,,,,,,,,"InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2",,,,,,,,,,,,,no,no,C6 H15 N O3,149.1882,149.105193353,155.1253223798,150.1022282462,156.122357273,bmse000379.png,png,,,bmse000379.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000380,7779,1,PubChem,L-Cysteic acid,non-polymer,bmse000380,,,,,,,,,,,,,,,"InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1",,,,,,,,,,,,,no,no,C3 H7 N O5 S,169.15638,169.0044930304,172.0145575438,170.0015279236,173.011592437,bmse000380.png,png,,,bmse000380.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000381,7801,1,PubChem,(R)-(-)-Pantolactone,non-polymer,bmse000381,,,,,,,,,,,,,,,"InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m0/s1",,,,,,,,,,,,,no,no,C6 H10 O3,130.1418,130.0629941873,136.0831232141,130.0629941873,136.0831232141,bmse000381.png,png,,,bmse000381.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000382,7823,1,PubChem,N-Acetyl-L-glutamic acid,non-polymer,bmse000382,,,,,,,,,,,,,,,"InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1",,,,,,,,,,,,,no,no,C7 H11 N O5,189.16594,189.0637224688,196.0872063334,190.060757362,197.0842412266,bmse000382.png,png,,,bmse000382.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000383,7846,1,PubChem,4-Methyl-2-oxovaleric acid,non-polymer,bmse000383,,,,,,,,,,,,,,,"InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)",,,,,,,,,,,,,no,no,C6 H10 O3,130.1418,130.0629941873,136.0831232141,130.0629941873,136.0831232141,bmse000383.png,png,,,bmse000383.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000384,7868,1,PubChem,Guanidineacetic acid,non-polymer,bmse000384,,,,,,,,,,,,,,,"InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)",,,,,,,,,,,,,no,no,C3 H7 N3 O2,117.10658,117.0538264845,120.0638909979,120.0449311641,123.0549956775,bmse000384.png,png,,,bmse000384.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000385,7889,1,PubChem,Pyrocatechol,non-polymer,bmse000385,,,,,,,,,,,,,,,"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",,,,,,,,,,,,,no,yes,C6 H6 O2,110.11064,110.0367794368,116.0569084636,110.0367794368,116.0569084636,bmse000385.png,png,,,bmse000385.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000386,7909,1,,Malonic acid,non-polymer,bmse000386,,,,,,,,,,,,,,,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",,,,,,,,,,,,,,,C3 H4 O4,104.06146,104.0109586168,107.0210231302,104.0109586168,107.0210231302,bmse000386.png,png,,,bmse000386.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000387,7924,1,PubChem,Chlorogenic acid,non-polymer,bmse000387,,,,,,,,,,,,,,,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",,,,,,,,,,,,,no,yes,C16 H18 O9,354.30872,354.0950821767,370.1487595815,354.0950821767,370.1487595815,bmse000387.png,png,,,bmse000387.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000388,7947,1,PubChem,Cysteamine,non-polymer,bmse000388,,,,,,,,,,,,,,,"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",,,,,,,,,,,,,no,no,C2 H7 N S,77.14868,77.0299199199,79.0366295955,78.0269548131,80.0336644887,bmse000388.png,png,,,bmse000388.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000389,7968,1,PubChem,Gallic acid,non-polymer,bmse000389,,,,,,,,,,,,,,,"InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)",,,,,,,,,,,,,no,yes,C7 H6 O5,170.11954,170.0215233031,177.0450071677,170.0215233031,177.0450071677,bmse000389.png,png,,,bmse000389.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000390,7990,1,PubChem,DL-2-Aminobutyric acid,non-polymer,bmse000390,,,,,,,,,,,,,,,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1",,,,,,,,,,,,,no,no,C4 H9 N O2,103.11976,103.0633285383,107.0767478895,104.0603634315,108.0737827827,bmse000390.png,png,,,bmse000390.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000391,8012,1,PubChem,Phthalic acid,non-polymer,bmse000391,,,,,,,,,,,,,,,"InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)",,,,,,,,,,,,,no,yes,C8 H6 O4,166.13084,166.026608681,174.0534473834,166.026608681,174.0534473834,bmse000391.png,png,,,bmse000391.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000392,8035,1,PubChem,Acrylamide,non-polymer,bmse000392,,,,,,,,,,,,,,,"InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)",,,,,,,,,,,,,no,no,C3 H5 N O,71.0779,71.0371137878,74.0471783012,72.034148681,75.0442131944,bmse000392.png,png,,,bmse000392.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000393,8054,1,,oxalomalic acid,non-polymer,bmse000393,,,,,,,,,,,,,,,"InChI=1S/C6H6O8.Na/c7-2(5(11)12)1(4(9)10)3(8)6(13)14;/h1-2,7H,(H,9,10)(H,11,12)(H,13,14);/t1-,2-;/m1./s1",,,,,,,,,,,,,,,C6 H6 O8 Na,229.09681,228.9960368394,235.0161658662,228.9960368394,235.0161658662,bmse000393.png,png,,,bmse000393.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000394,8069,1,PubChem,6-Aminohexanoic acid,non-polymer,bmse000394,,,,,,,,,,,,,,,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",,,,,,,,,,,,,no,no,C6 H13 N O2,131.17292,131.0946286667,137.1147576935,132.0916635599,138.1117925867,bmse000394.png,png,,,bmse000394.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000395,8091,1,PubChem,4-Chlorophenylacetate,non-polymer,bmse000395,,,,,,,,,,,,,,,"InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",,,,,,,,,,,,,no,yes,C8 H7 O2 Cl,170.59298,170.0134571789,178.0402958813,170.0134571789,178.0402958813,bmse000395.png,png,,,bmse000395.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000396,8113,1,PubChem,alpha-((Methylamino)methyl)benzyl alcohol,non-polymer,bmse000396,,,,,,,,,,,,,,,"InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3/t9-/m0/s1",,,,,,,,,,,,,no,yes,C9 H13 N O,151.20562,151.0997140446,160.1299075848,152.0967489378,161.126942478,bmse000396.png,png,,,bmse000396.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000397,8136,1,PubChem,DL-Methionine sulfoxide,non-polymer,bmse000397,,,,,,,,,,,,,,,"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1",,,,,,,,,,,,,no,no,C5 H11 N O3 S,165.21074,165.0459639146,170.0627381036,166.0429988078,171.0597729968,bmse000397.png,png,,,bmse000397.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000398,8158,1,PubChem,Methylmalonic acid,non-polymer,bmse000398,,,,,,,,,,,,,,,"InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)",,,,,,,,,,,,,no,no,C4 H6 O4,118.08804,118.026608681,122.0400280322,118.026608681,122.0400280322,bmse000398.png,png,,,bmse000398.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000399,8180,1,PubChem,O-Phospho-L-serine,non-polymer,bmse000399,,,,,,,,,,,,,,,"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",,,,,,,,,,,,,no,no,C3 H8 N O6 P,185.072481,185.0089235046,188.018988018,186.0059583978,189.0160229112,bmse000399.png,png,,,bmse000399.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000400,8202,1,PubChem,Ethanesulfonic acid,non-polymer,bmse000400,,,,,,,,,,,,,,,"InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)/p-1",,,,,,,,,,,,,no,no,C2 H5 O3 S -,109.1243,108.9959397168,111.0026493924,108.9959397168,111.0026493924,bmse000400.png,png,,,bmse000400.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000401,8223,1,PubChem,"DL-alpha,epsilon-Diaminopimelic acid",non-polymer,bmse000401,,,,,,,,,,,,,,,"InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+",,,,,,,,,,,,,no,no,C7 H14 N2 O4,190.19706,190.0953569482,197.1188408128,192.0894267346,199.1129105992,bmse000401.png,png,,,bmse000401.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000402,8245,1,PubChem,Butyric acid,non-polymer,bmse000402,,,,,,,,,,,,,,,"InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)",,,,,,,,,,,,,no,no,C4 H8 O2,88.10512,88.052429501,92.0658488522,88.052429501,92.0658488522,bmse000402.png,png,,,bmse000402.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000403,8266,1,PubChem,Ala-Ala,non-polymer,bmse000403,,,,,,,,,,,,,,,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",,,,,,,,,,,,,no,no,C6 H12 N2 O3,160.17108,160.0847922619,166.1049212887,162.0788620483,168.0989910751,bmse000403.png,png,,,bmse000403.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000404,8289,1,PubChem,(-)-Norepinephrine,non-polymer,bmse000404,,,,,,,,,,,,,,,"InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1",,,,,,,,,,,,,no,yes,C8 H11 N O3,169.17784,169.0738932246,177.100731927,170.0709281178,178.0977668202,bmse000404.png,png,,,bmse000404.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000405,8311,1,PubChem,Cyclohexanone,non-polymer,bmse000405,,,,,,,,,,,,,,,InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,,,,,,,,,,,,,no,no,C6 H10 O,98.143,98.0731649431,104.0932939699,98.0731649431,104.0932939699,bmse000405.png,png,,,bmse000405.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000406,8332,1,PubChem,Glutaric acid,non-polymer,bmse000406,,,,,,,,,,,,,,,"InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)",,,,,,,,,,,,,no,no,C5 H8 O4,132.11462,132.0422587452,137.0590329342,132.0422587452,137.0590329342,bmse000406.png,png,,,bmse000406.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000407,8353,1,PubChem,Benzyl alcohol,non-polymer,bmse000407,,,,,,,,,,,,,,,"InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2",,,,,,,,,,,,,no,yes,C7 H8 O,108.13782,108.0575148789,115.0809987435,108.0575148789,115.0809987435,bmse000407.png,png,,,bmse000407.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000408,8375,1,PubChem,Hippuric acid,non-polymer,bmse000408,,,,,,,,,,,,,,,"InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)",,,,,,,,,,,,,no,yes,C9 H9 N O3,179.17266,179.0582431604,188.0884367006,180.0552780536,189.0854715938,bmse000408.png,png,,,bmse000408.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000409,8398,1,PubChem,dl-Indole-3-lactic acid,non-polymer,bmse000409,,,,,,,,,,,,,,,"InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m0/s1",,,,,,,,,,,,,no,yes,C11 H11 N O3,205.20994,205.0738932246,216.1107964404,206.0709281178,217.1078313336,bmse000409.png,png,,,bmse000409.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000410,8420,1,PubChem,Kynurenic acid,non-polymer,bmse000410,,,,,,,,,,,,,,,"InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)",,,,,,,,,,,,,no,yes,C10 H7 N O3,189.16748,189.0425930962,199.0761414742,190.0396279894,200.0731763674,bmse000410.png,png,,,bmse000410.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000411,8443,1,PubChem,L-Norleucine,non-polymer,bmse000411,,,,,,,,,,,,,,,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",,,,,,,,,,,,,no,no,C6 H13 N O2,131.17292,131.0946286667,137.1147576935,132.0916635599,138.1117925867,bmse000411.png,png,,,bmse000411.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000412,8465,1,PubChem,Dihydrocoumarin,non-polymer,bmse000412,,,,,,,,,,,,,,,"InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2",,,,,,,,,,,,,no,yes,C9 H8 O2,148.15862,148.052429501,157.0826230412,148.052429501,157.0826230412,bmse000412.png,png,,,bmse000412.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000413,8488,1,PubChem,Tropic acid,non-polymer,bmse000413,,,,,,,,,,,,,,,"InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1",,,,,,,,,,,,,no,yes,C9 H10 O3,166.1739,166.0629941873,175.0931877275,166.0629941873,175.0931877275,bmse000413.png,png,,,bmse000413.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000414,8510,1,PubChem,p-Toluic acid,non-polymer,bmse000414,,,,,,,,,,,,,,,"InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)",,,,,,,,,,,,,no,yes,C8 H8 O2,136.14792,136.052429501,144.0792682034,136.052429501,144.0792682034,bmse000414.png,png,,,bmse000414.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000415,8532,1,PubChem,Resorcinol,non-polymer,bmse000415,,,,,,,,,,,,,,,"InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H",,,,,,,,,,,,,no,yes,C6 H6 O2,110.11064,110.0367794368,116.0569084636,110.0367794368,116.0569084636,bmse000415.png,png,,,bmse000415.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000416,8554,1,PubChem,Acetylenedicarboxylic acid,non-polymer,bmse000416,,,,,,,,,,,,,,,"InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)",,,,,,,,,,,,,no,no,C4 H2 O4,114.05628,113.9953085526,118.0087279038,113.9953085526,118.0087279038,bmse000416.png,png,,,bmse000416.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000417,8572,1,PubChem,quinaldic acid,non-polymer,bmse000417,,,,,,,,,,,,,,,"InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)",,,,,,,,,,,,,no,yes,C10 H7 N O2,173.16808,173.0476784741,183.0812268521,174.0447133673,184.0782617453,bmse000417.png,png,,,bmse000417.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000418,8591,1,,Phosphonoacetic acid,non-polymer,bmse000418,,,,,,,,,,,,,,,"InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)",,,,,,,,,,,,,,,C2 H5 O5 P,140.031861,139.987459781,141.9941694566,139.987459781,141.9941694566,bmse000418.png,png,,,bmse000418.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000419,8606,1,,5-Aminovaleric acid,non-polymer,bmse000419,,,,,,,,,,,,,,,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",,,,,,,,,,,,,no,no,C5 H11 N O2,117.14634,103.0759045973,108.0926787863,118.0760134957,123.0927876847,bmse000419.png,png,,,bmse000419.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000420,8622,1,PubChem,4-Chlorocatechol,non-polymer,bmse000420,,,,,,,,,,,,,,,"InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H",,,,,,,,,,,,,no,yes,C6 H5 O2 Cl,144.5557,143.9978071147,150.0179361415,143.9978071147,150.0179361415,bmse000420.png,png,,,bmse000420.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000421,8645,1,PubChem,5-methylcytosine,non-polymer,bmse000421,,,,,,,,,,,,,,,"InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)",,,,,,,,,,,,,no,yes,C5 H7 N3 O,125.12858,125.0589118624,130.0756860514,128.050016542,133.066790731,bmse000421.png,png,,,bmse000421.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000422,8668,1,PubChem,4-Hydroxy-3-methoxycinnamaldehyde,non-polymer,bmse000422,,,,,,,,,,,,,,,"InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+",,,,,,,,,,,,,no,yes,C10 H10 O3,178.1846,178.0629941873,188.0965425653,178.0629941873,188.0965425653,bmse000422.png,png,,,bmse000422.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000423,8691,1,PubChem,N-acetyl-L-aspartic acid,non-polymer,bmse000423,,,,,,,,,,,,,,,"InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1",,,,,,,,,,,,,no,no,C6 H9 N O5,175.13936,175.0480724046,181.0682014314,176.0451072978,182.0652363246,bmse000423.png,png,,,bmse000423.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000424,8714,1,PubChem,Adipic acid,non-polymer,bmse000424,,,,,,,,,,,,,,,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",,,,,,,,,,,,,no,no,C6 H10 O4,146.1412,146.0579088094,152.0780378362,146.0579088094,152.0780378362,bmse000424.png,png,,,bmse000424.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000425,8735,1,PubChem,Dihydrouracil,non-polymer,bmse000425,,,,,,,,,,,,,,,"InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)",,,,,,,,,,,,,no,no,C4 H6 N2 O2,114.10264,114.0429274472,118.0563467984,116.0369972336,120.0504165848,bmse000425.png,png,,,bmse000425.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000426,8756,1,PubChem,Trimethylamine N-oxide,non-polymer,bmse000426,,,,,,,,,,,,,,,"InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3",,,,,,,,,,,,,no,no,C3 H9 N O,75.10966,75.0684139162,78.0784784296,76.0654488094,79.0755133228,bmse000426.png,png,,,bmse000426.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000427,8777,1,PubChem,phenylacetaldehyde,non-polymer,bmse000427,,,,,,,,,,,,,,,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",,,,,,,,,,,,,no,yes,C8 H8 O,120.14852,120.0575148789,128.0843535813,120.0575148789,128.0843535813,bmse000427.png,png,,,bmse000427.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000428,8792,1,PubChem,R-(-)-Citramalic acid,non-polymer,bmse000428,,,,,,,,,,,,,,,"InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1",,,,,,,,,,,,,no,no,C5 H8 O5,148.11402,148.0371733673,153.0539475563,148.0371733673,153.0539475563,bmse000428.png,png,,,bmse000428.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000429,8813,1,PubChem,DL-2-Aminoadipic acid,non-polymer,bmse000429,,,,,,,,,,,,,,,"InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1",,,,,,,,,,,,,no,no,C6 H11 N O4,161.15584,161.0688078467,167.0889368735,162.0658427399,168.0859717667,bmse000429.png,png,,,bmse000429.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000430,8836,1,PubChem,DL-homocysteine,non-polymer,bmse000430,,,,,,,,,,,,,,,"InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m1/s1",,,,,,,,,,,,,no,no,C4 H9 N O2 S,135.18476,135.0353992283,139.0488185795,136.0324341215,140.0458534727,bmse000430.png,png,,,bmse000430.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000431,8858,1,PubChem,Cyclohexanol,non-polymer,bmse000431,,,,,,,,,,,,,,,"InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2",,,,,,,,,,,,,no,no,C6 H12 O,100.15888,100.0888150073,106.1089440341,100.0888150073,106.1089440341,bmse000431.png,png,,,bmse000431.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000432,8880,1,PubChem,Pyridine,non-polymer,bmse000432,,,,,,,,,,,,,,,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,,,,,,,,,,,,,no,yes,C5 H5 N,79.0999,79.0421991657,84.0589733547,80.0392340589,85.0560082479,bmse000432.png,png,,,bmse000432.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000433,8902,1,PubChem,o-Cresol,non-polymer,bmse000433,,,,,,,,,,,,,,,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",,,,,,,,,,,,,no,yes,C7 H8 O,108.13782,108.0575148789,115.0809987435,108.0575148789,115.0809987435,bmse000433.png,png,,,bmse000433.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000434,8924,1,PubChem,Acetylcholine,non-polymer,bmse000434,,,,,,,,,,,,,,,"InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1",,,,,,,,,,,,,no,no,C7 H16 N O2 +,146.20744,146.118103763,153.1415876276,147.1151386562,154.1386225208,bmse000434.png,png,,,bmse000434.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000435,8945,1,PubChem,Glutaconic acid,non-polymer,bmse000435,,,,,,,,,,,,,,,"InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+",,,,,,,,,,,,,no,no,C5 H6 O4,130.09874,130.026608681,135.04338287,130.026608681,135.04338287,bmse000435.png,png,,,bmse000435.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000436,8967,1,PubChem,Guaiacol,non-polymer,bmse000436,,,,,,,,,,,,,,,"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3",,,,,,,,,,,,,no,yes,C7 H8 O2,124.13722,124.052429501,131.0759133656,124.052429501,131.0759133656,bmse000436.png,png,,,bmse000436.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000437,8989,1,PubChem,Allantoin,non-polymer,bmse000437,,,,,,,,,,,,,,,"InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m1/s1",,,,,,,,,,,,,no,no,C4 H6 N4 O3,158.11544,158.0439900797,162.0574094309,162.0321296525,166.0455490037,bmse000437.png,png,,,bmse000437.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000438,9011,1,PubChem,4-Chlorobenzoic acid,non-polymer,bmse000438,,,,,,,,,,,,,,,"InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",,,,,,,,,,,,,no,yes,C7 H5 O2 Cl,156.5664,155.9978071147,163.0212909793,155.9978071147,163.0212909793,bmse000438.png,png,,,bmse000438.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000439,9034,1,PubChem,Isobutyric acid,non-polymer,bmse000439,,,,,,,,,,,,,,,"InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)",,,,,,,,,,,,,no,no,C4 H8 O2,88.10512,88.052429501,92.0658488522,88.052429501,92.0658488522,bmse000439.png,png,,,bmse000439.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000440,9056,1,PubChem,D-Glucosaminic acid,non-polymer,bmse000440,,,,,,,,,,,,,,,"InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1",,,,,,,,,,,,,no,no,C6 H13 N O6,195.17052,195.0742871551,201.0944161819,196.0713220483,202.0914510751,bmse000440.png,png,,,bmse000440.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000441,9078,1,PubChem,4-Hydroxyphenylacetonitrile,non-polymer,bmse000441,,,,,,,,,,,,,,,"InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2",,,,,,,,,,,,,no,yes,C8 H7 N O,133.14728,133.052763852,141.0796025544,134.0497987452,142.0766374476,bmse000441.png,png,,,bmse000441.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000442,9100,1,PubChem,L-homocitrulline,non-polymer,bmse000442,,,,,,,,,,,,,,,"InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1",,,,,,,,,,,,,no,no,C7 H15 N3 O3,189.2123,189.1113413634,196.134825228,192.102446043,199.1259299076,bmse000442.png,png,,,bmse000442.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000443,9122,1,PubChem,5-(Hydroxymethyl)uracil,non-polymer,bmse000443,,,,,,,,,,,,,,,"InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)",,,,,,,,,,,,,no,yes,C5 H6 N2 O3,142.11274,142.0378420693,147.0546162583,144.0319118557,149.0486860447,bmse000443.png,png,,,bmse000443.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000444,9145,1,PubChem,4-hydroxy-3-methoxybenzyl alcohol,non-polymer,bmse000444,,,,,,,,,,,,,,,"InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3",,,,,,,,,,,,,no,yes,C8 H10 O3,154.1632,154.0629941873,162.0898328897,154.0629941873,162.0898328897,bmse000444.png,png,,,bmse000444.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000445,9164,1,PubChem,D-Panthenol,non-polymer,bmse000445,,,,,,,,,,,,,,,"InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1",,,,,,,,,,,,,no,no,C9 H19 N O4,205.25146,205.1314081035,214.1616016437,206.1284429967,215.1586365369,bmse000445.png,png,,,bmse000445.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000446,9186,1,PubChem,propanol,non-polymer,bmse000446,,,,,,,,,,,,,,,"InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",,,,,,,,,,,,,no,no,C3 H8 O,60.09502,60.0575148789,63.0675793923,60.0575148789,63.0675793923,bmse000446.png,png,,,bmse000446.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000447,9207,1,PubChem,butanol,non-polymer,bmse000447,,,,,,,,,,,,,,,"InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",,,,,,,,,,,,,no,no,C4 H10 O,74.1216,74.0731649431,78.0865842943,74.0731649431,78.0865842943,bmse000447.png,png,,,bmse000447.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000448,9228,1,PubChem,L-Histidinol,non-polymer,bmse000448,,,,,,,,,,,,,,,"InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1",,,,,,,,,,,,,no,yes,C6 H11 N3 O,141.17104,141.0902119908,147.1103410176,144.0813166704,150.1014456972,bmse000448.png,png,,,bmse000448.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000449,9251,1,PubChem,1-Methyl-L-histidine,non-polymer,bmse000449,,,,,,,,,,,,,,,"InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1",,,,,,,,,,,,,no,yes,C7 H11 N3 O2,169.18114,169.0851266129,176.1086104775,172.0762312925,179.0997151571,bmse000449.png,png,,,bmse000449.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000450,9274,1,PubChem,D-Methionine,non-polymer,bmse000450,,,,,,,,,,,,,,,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1",,,,,,,,,,,,,no,no,C5 H11 N O2 S,149.21134,149.0510492925,154.0678234815,150.0480841857,155.0648583747,bmse000450.png,png,,,bmse000450.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000451,9297,1,PubChem,Cyclohexylamine,non-polymer,bmse000451,,,,,,,,,,,,,,,"InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2",,,,,,,,,,,,,no,no,C6 H13 N,99.17412,99.1047994225,105.1249284493,100.1018343157,106.1219633425,bmse000451.png,png,,,bmse000451.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000452,9319,1,PubChem,Hypotaurine,non-polymer,bmse000452,,,,,,,,,,,,,,,"InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)",,,,,,,,,,,,,no,no,C2 H7 N O2 S,109.14748,109.0197491641,111.0264588397,110.0167840573,112.0234937329,bmse000452.png,png,,,bmse000452.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000453,9340,1,PubChem,Ureidosuccinic acid,non-polymer,bmse000453,,,,,,,,,,,,,,,"InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m1/s1",,,,,,,,,,,,,no,no,C5 H8 N2 O5,176.12742,176.0433213777,181.0600955667,178.0373911641,183.0541653531,bmse000453.png,png,,,bmse000453.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000454,9362,1,PubChem,purine,non-polymer,bmse000454,,,,,,,,,,,,,,,"InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)",,,,,,,,,,,,,no,yes,C5 H4 N4,120.11206,120.0435961492,125.0603703382,124.031735722,129.048509911,bmse000454.png,png,,,bmse000454.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000455,9384,1,PubChem,4-Hydroxyphenylacetic acid,non-polymer,bmse000455,,,,,,,,,,,,,,,"InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",,,,,,,,,,,,,no,yes,C8 H8 O3,152.14732,152.0473441231,160.0741828255,152.0473441231,160.0741828255,bmse000455.png,png,,,bmse000455.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000457,9407,1,PubChem,5-Hydroxy-L-tryptophan,non-polymer,bmse000457,,,,,,,,,,,,,,,"InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1",,,,,,,,,,,,,no,yes,C11 H12 N2 O3,220.22458,220.0847922619,231.1216954777,222.0788620483,233.1157652641,bmse000457.png,png,,,bmse000457.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000458,9430,1,PubChem,p-Cresol,non-polymer,bmse000458,,,,,,,,,,,,,,,"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",,,,,,,,,,,,,no,yes,C7 H8 O,108.13782,108.0575148789,115.0809987435,108.0575148789,115.0809987435,bmse000458.png,png,,,bmse000458.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000459,9453,1,PubChem,Ferulic acid,non-polymer,bmse000459,,,,,,,,,,,,,,,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",,,,,,,,,,,,,no,yes,C10 H10 O4,194.184,194.0579088094,204.0914571874,194.0579088094,204.0914571874,bmse000459.png,png,,,bmse000459.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000460,9476,1,PubChem,Maleamic acid,non-polymer,bmse000460,,,,,,,,,,,,,,,"InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1-",,,,,,,,,,,,,no,no,C4 H5 N O3,115.0874,115.026943032,119.0403623832,116.0239779252,120.0373972764,bmse000460.png,png,,,bmse000460.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000461,9498,1,PubChem,4-Chlorophenol,non-polymer,bmse000461,,,,,,,,,,,,,,,"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H",,,,,,,,,,,,,no,yes,C6 H5 O Cl,128.5563,128.0028924926,134.0230215194,128.0028924926,134.0230215194,bmse000461.png,png,,,bmse000461.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000462,9520,1,PubChem,4-Aminophenol,non-polymer,bmse000462,,,,,,,,,,,,,,,"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2",,,,,,,,,,,,,no,yes,C6 H7 N O,109.12588,109.052763852,115.0728928788,110.0497987452,116.069927772,bmse000462.png,png,,,bmse000462.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000463,9542,1,PubChem,trans-trans-Muconic acid,non-polymer,bmse000463,,,,,,,,,,,,,,,"InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1+,4-2+",,,,,,,,,,,,,no,no,C6 H6 O4,142.10944,142.026608681,148.0467377078,142.026608681,148.0467377078,bmse000463.png,png,,,bmse000463.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000464,9564,1,PubChem,Acetyl-L-carnitine,non-polymer,bmse000464,,,,,,,,,,,,,,,"InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1",,,,,,,,,,,,,no,no,C9 H17 N O4,203.23558,203.1157580393,212.1459515795,204.1127929325,213.1429864727,bmse000464.png,png,,,bmse000464.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000465,9586,1,PubChem,Phthalaldehydic acid,non-polymer,bmse000465,,,,,,,,,,,,,,,"InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)",,,,,,,,,,,,,no,yes,C8 H6 O3,150.13144,150.0316940589,158.0585327613,150.0316940589,158.0585327613,bmse000465.png,png,,,bmse000465.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000466,9608,1,PubChem,DL-beta-leucine,non-polymer,bmse000466,,,,,,,,,,,,,,,"InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1",,,,,,,,,,,,,no,no,C6 H13 N O2,131.17292,131.0946286667,137.1147576935,132.0916635599,138.1117925867,bmse000466.png,png,,,bmse000466.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000467,9630,1,PubChem,Acetaldehyde oxime mixture of syn and anti,non-polymer,bmse000467,,,,,,,,,,,,,,,"InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+",,,,,,,,,,,,,no,no,C2 H5 N O,59.0672,59.0371137878,61.0438234634,60.034148681,62.0408583566,bmse000467.png,png,,,bmse000467.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000468,9652,1,PubChem,4-Acetamidobutyric acid,non-polymer,bmse000468,,,,,,,,,,,,,,,"InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)",,,,,,,,,,,,,no,no,C6 H11 N O3,145.15644,145.0738932246,151.0940222514,146.0709281178,152.0910571446,bmse000468.png,png,,,bmse000468.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000469,9673,1,PubChem,"cis-1,2-cyclohexanediol",non-polymer,bmse000469,,,,,,,,,,,,,,,"InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6+",,,,,,,,,,,,,no,no,C6 H12 O2,116.15828,116.0837296294,122.1038586562,116.0837296294,122.1038586562,bmse000469.png,png,,,bmse000469.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000470,9695,1,PubChem,biuret,non-polymer,bmse000470,,,,,,,,,,,,,,,"InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)",,,,,,,,,,,,,no,no,C2 H5 N3 O2,103.08,103.0381764203,105.0448860959,106.0292810999,108.0359907755,bmse000470.png,png,,,bmse000470.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000471,9713,1,PubChem,Glyoxylic acid,non-polymer,bmse000471,GLV,,,,,,,,,,,,,,"InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)",,,,,,,,,,,,,no,no,C2 H2 O3,74.03548,74.0003939305,76.0071036061,74.0003939305,76.0071036061,bmse000471.png,png,,,bmse000471.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000472,9735,1,PubChem,17-alpha-hydroxyprogesterone,non-polymer,bmse000472,,,,,,,,,,,,,,,"InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1",,,,,,,,,,,,,no,no,C21 H30 O3,330.4611,330.2194948293,351.2899464231,330.2194948293,351.2899464231,bmse000472.png,png,,,bmse000472.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000473,9758,1,PubChem,3-(2-hydroxyethyl)indole,non-polymer,bmse000473,,,,,,,,,,,,,,,"InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2",,,,,,,,,,,,,no,yes,C10 H11 N O,161.20044,161.0840639804,171.1176123584,162.0810988736,172.1146472516,bmse000473.png,png,,,bmse000473.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000474,9781,1,PubChem,3-methylcrotonaldehyde,non-polymer,bmse000474,,,,,,,,,,,,,,,"InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3",,,,,,,,,,,,,no,no,C5 H8 O,84.11642,84.0575148789,89.0742890679,84.0575148789,89.0742890679,bmse000474.png,png,,,bmse000474.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000475,9802,1,PubChem,4-methylcatechol,non-polymer,bmse000475,,,,,,,,,,,,,,,"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3",,,,,,,,,,,,,no,yes,C7 H8 O2,124.13722,124.052429501,131.0759133656,124.052429501,131.0759133656,bmse000475.png,png,,,bmse000475.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000476,9825,1,PubChem,5-pregnen-3-beta-ol-20-one,non-polymer,bmse000476,,,,,,,,,,,,,,,"InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1",,,,,,,,,,,,,no,no,C21 H32 O2,316.47758,316.2402302714,337.3106818652,316.2402302714,337.3106818652,bmse000476.png,png,,,bmse000476.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000477,9848,1,PubChem,beta-sitosterol,non-polymer,bmse000477,,,,,,,,,,,,,,,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",,,,,,,,,,,,,no,no,C29 H50 O,414.7067,414.3861662271,443.4834565233,414.3861662271,443.4834565233,bmse000477.png,png,,,bmse000477.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000478,9867,1,,Lanosterol,non-polymer,bmse000478,,,,,,,,,,,,,,,"InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1",,,,,,,,,,,,,,,C30 H50 O,426.7174,426.3861662271,456.4868113611,426.3861662271,456.4868113611,bmse000478.png,png,,,bmse000478.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000479,9882,1,PubChem,N-acetyl-D-Phenyl alanine,non-polymer,bmse000479,,,,,,,,,,,,,,,"InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m1/s1",,,,,,,,,,,,,no,yes,C11 H13 N O3,207.22582,207.0895432888,218.1264465046,208.086578182,219.1234813978,bmse000479.png,png,,,bmse000479.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000480,9905,1,PubChem,Octane,non-polymer,bmse000480,,,,,,,,,,,,,,,"InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",,,,,,,,,,,,,no,no,C8 H18,114.22852,114.1408505778,122.1676892802,114.1408505778,122.1676892802,bmse000480.png,png,,,bmse000480.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000481,9927,1,PubChem,Phenyl Acetate,non-polymer,bmse000481,,,,,,,,,,,,,,,"InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3",,,,,,,,,,,,,no,yes,C8 H8 O2,136.14792,136.052429501,144.0792682034,136.052429501,144.0792682034,bmse000481.png,png,,,bmse000481.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000482,9949,1,PubChem,Progesterone,non-polymer,bmse000482,,,,,,,,,,,,,,,"InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1",,,,,,,,,,,,,no,no,C21 H30 O2,314.4617,314.2245802072,335.295031801,314.2245802072,335.295031801,bmse000482.png,png,,,bmse000482.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000483,9972,1,PubChem,R-(+)-2-Pyrrolidinone-5-carboxylate,non-polymer,bmse000483,,,,,,,,,,,,,,,"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1",,,,,,,,,,,,,no,no,C5 H7 N O3,129.11398,129.0425930962,134.0593672852,130.0396279894,135.0564021784,bmse000483.png,png,,,bmse000483.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000484,9994,1,PubChem,squalene,non-polymer,bmse000484,,,,,,,,,,,,,,,"InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+",,,,,,,,,,,,,no,no,C30 H50,410.718,410.391251605,440.491896739,410.391251605,440.491896739,bmse000484.png,png,,,bmse000484.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000485,10016,1,PubChem,Stearic Acid,non-polymer,bmse000485,,,,,,,,,,,,,,,"InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)",,,,,,,,,,,,,no,no,C18 H36 O2,284.47724,284.2715303998,302.3319174802,284.2715303998,302.3319174802,bmse000485.png,png,,,bmse000485.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000486,10037,1,PubChem,vanillic acid,non-polymer,bmse000486,,,,,,,,,,,,,,,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",,,,,,,,,,,,,no,yes,C8 H8 O4,168.14672,168.0422587452,176.0690974476,168.0422587452,176.0690974476,bmse000486.png,png,,,bmse000486.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000487,10060,1,PubChem,1-Hexadecanol,non-polymer,bmse000487,,,,,,,,,,,,,,,"InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3",,,,,,,,,,,,,no,no,C16 H34 O,242.44056,242.2609657135,258.3146431183,242.2609657135,258.3146431183,bmse000487.png,png,,,bmse000487.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000488,10081,1,PubChem,3-indoleacetonitrile,non-polymer,bmse000488,,,,,,,,,,,,,,,"InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2",,,,,,,,,,,,,no,yes,C10 H8 N2,156.18392,156.0687482672,166.1022966452,158.0628180536,168.0963664316,bmse000488.png,png,,,bmse000488.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000489,10104,1,PubChem,5-alpha-cholestan-3-one,non-polymer,bmse000489,,,,,,,,,,,,,,,"InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1",,,,,,,,,,,,,no,no,C27 H46 O,386.65354,386.3548660987,413.4454467193,386.3548660987,413.4454467193,bmse000489.png,png,,,bmse000489.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000490,10126,1,PubChem,"5-alpha-pregnane-3,20-dione(allo)",non-polymer,bmse000490,,,,,,,,,,,,,,,"InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1",,,,,,,,,,,,,no,no,C21 H32 O2,316.47758,316.2402302714,337.3106818652,316.2402302714,337.3106818652,bmse000490.png,png,,,bmse000490.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000491,10148,1,PubChem,alpha-pinene-oxide,non-polymer,bmse000491,,,,,,,,,,,,,,,"InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3/t6-,7-,8+,10-/m0/s1",,,,,,,,,,,,,no,no,C10 H16 O,152.23344,152.1201151357,162.1536635137,152.1201151357,162.1536635137,bmse000491.png,png,,,bmse000491.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000492,10168,1,,(+)alpha-tocopherol,non-polymer,bmse000492,,,,,,,,,,,,,,,"InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",,,,,,,,,,,,,,,C29 H50 O2,430.7061,430.3810808492,459.4783711454,430.3810808492,459.4783711454,bmse000492.png,png,,,bmse000492.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000493,10185,1,PubChem,Epsilon-caprolactone,non-polymer,bmse000493,,,,,,,,,,,,,,,InChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2,,,,,,,,,,,,,no,no,C6 H10 O2,114.1424,114.0680795652,120.088208592,114.0680795652,120.088208592,bmse000493.png,png,,,bmse000493.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000494,10206,1,PubChem,Ergosterol,non-polymer,bmse000494,,,,,,,,,,,,,,,"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1",,,,,,,,,,,,,no,no,C28 H44 O,396.64836,396.3392160345,424.4331514929,396.3392160345,424.4331514929,bmse000494.png,png,,,bmse000494.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000495,10229,1,PubChem,Fenchol,non-polymer,bmse000495,,,,,,,,,,,,,,,"InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m0/s1",,,,,,,,,,,,,no,no,C10 H18 O,154.24932,154.1357651999,164.1693135779,154.1357651999,164.1693135779,bmse000495.png,png,,,bmse000495.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000496,10251,1,PubChem,Indanone,non-polymer,bmse000496,,,,,,,,,,,,,,,"InChI=1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2",,,,,,,,,,,,,no,yes,C9 H8 O,132.15922,132.0575148789,141.0877084191,132.0575148789,141.0877084191,bmse000496.png,png,,,bmse000496.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000497,10275,1,PubChem,Linoleic Acid,non-polymer,bmse000497,,,,,,,,,,,,,,,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",,,,,,,,,,,,,no,no,C18 H32 O2,280.44548,280.2402302714,298.3006173518,280.2402302714,298.3006173518,bmse000497.png,png,,,bmse000497.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000498,10298,1,PubChem,"(1S,2S,5R)-(+)-neomenthol",non-polymer,bmse000498,,,,,,,,,,,,,,,"InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1",,,,,,,,,,,,,no,no,C10 H20 O,156.2652,156.1514152641,166.1849636421,156.1514152641,166.1849636421,bmse000498.png,png,,,bmse000498.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000499,10320,1,PubChem,Nonanoic Acid,non-polymer,bmse000499,,,,,,,,,,,,,,,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",,,,,,,,,,,,,no,no,C9 H18 O2,158.23802,158.130679822,167.1608733622,158.130679822,167.1608733622,bmse000499.png,png,,,bmse000499.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000500,10342,1,PubChem,(R)-(-)-Carvone,non-polymer,bmse000500,,,,,,,,,,,,,,,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1",,,,,,,,,,,,,no,no,C10 H14 O,150.21756,150.1044650715,160.1380134495,150.1044650715,160.1380134495,bmse000500.png,png,,,bmse000500.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000501,10365,1,PubChem,Retinyl palmitate,non-polymer,bmse000501,,,,,,,,,,,,,,,"InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+",,,,,,,,,,,,,no,no,C36 H60 O2,524.8604,524.4593311702,560.580105331,524.4593311702,560.580105331,bmse000501.png,png,,,bmse000501.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000502,10388,1,PubChem,Octanoic Acid,non-polymer,bmse000502,,,,,,,,,,,,,,,"InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)",,,,,,,,,,,,,no,no,C8 H16 O2,144.21144,144.1150297578,152.1418684602,144.1150297578,152.1418684602,bmse000502.png,png,,,bmse000502.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000503,10409,1,PubChem,p-cymene,non-polymer,bmse000503,,,,,,,,,,,,,,,"InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3",,,,,,,,,,,,,no,yes,C10 H14,134.21816,134.1095504494,144.1430988274,134.1095504494,144.1430988274,bmse000503.png,png,,,bmse000503.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000504,10431,1,PubChem,Terpinolene,non-polymer,bmse000504,,,,,,,,,,,,,,,"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3",,,,,,,,,,,,,no,no,C10 H16,136.23404,136.1252005136,146.1587488916,136.1252005136,146.1587488916,bmse000504.png,png,,,bmse000504.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000505,10451,1,,4-isopropylbenzyl alcohol,non-polymer,bmse000505,,,,,,,,,,,,,,,"InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3",,,,,,,,,,,,,,,C10 H14 O,150.21756,150.1044650715,160.1380134495,150.1044650715,160.1380134495,bmse000505.png,png,,,bmse000505.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000506,10466,1,PubChem,biphenyl,non-polymer,bmse000506,,,,,,,,,,,,,,,InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H,,,,,,,,,,,,,no,yes,C12 H10,154.2078,154.078250321,166.1185083746,154.078250321,166.1185083746,bmse000506.png,png,,,bmse000506.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000507,10488,1,PubChem,cholecalciferol,non-polymer,bmse000507,,,,,,,,,,,,,,,"InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1",,,,,,,,,,,,,no,no,C27 H44 O,384.63766,384.3392160345,411.4297966551,384.3392160345,411.4297966551,bmse000507.png,png,,,bmse000507.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000508,10511,1,PubChem,cuminaldehyde,non-polymer,bmse000508,,,,,,,,,,,,,,,"InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3",,,,,,,,,,,,,no,yes,C10 H12 O,148.20168,148.0888150073,158.1223633853,148.0888150073,158.1223633853,bmse000508.png,png,,,bmse000508.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000509,10533,1,PubChem,Dodecanoic acid,non-polymer,bmse000509,,,,,,,,,,,,,,,"InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)",,,,,,,,,,,,,no,no,C12 H24 O2,200.31776,200.1776300146,212.2178880682,200.1776300146,212.2178880682,bmse000509.png,png,,,bmse000509.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000510,10554,1,PubChem,ergocalciferol,non-polymer,bmse000510,,,,,,,,,,,,,,,"InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1",,,,,,,,,,,,,no,no,C28 H44 O,396.64836,396.3392160345,424.4331514929,396.3392160345,424.4331514929,bmse000510.png,png,,,bmse000510.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000511,10577,1,PubChem,quinidine,non-polymer,bmse000511,,,,,,,,,,,,,,,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1",,,,,,,,,,,,,no,yes,C20 H24 N2 O2,324.41676,324.183778025,344.250874781,326.1778478114,346.2449445674,bmse000511.png,png,,,bmse000511.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000512,10600,1,PubChem,cortexolone,non-polymer,bmse000512,,,,,,,,,,,,,,,"InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17-,19+,20+,21+/m1/s1",,,,,,,,,,,,,no,no,C21 H30 O4,346.4605,346.2144094514,367.2848610452,346.2144094514,367.2848610452,bmse000512.png,png,,,bmse000512.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000513,10623,1,PubChem,"1,4-cyclohexanedione",non-polymer,bmse000513,,,,,,,,,,,,,,,InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2,,,,,,,,,,,,,no,no,C6 H8 O2,112.12652,112.052429501,118.0725585278,112.052429501,118.0725585278,bmse000513.png,png,,,bmse000513.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000514,10644,1,PubChem,2-Indanone,non-polymer,bmse000514,,,,,,,,,,,,,,,"InChI=1S/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2",,,,,,,,,,,,,no,yes,C9 H8 O,132.15922,132.0575148789,141.0877084191,132.0575148789,141.0877084191,bmse000514.png,png,,,bmse000514.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000515,10666,1,PubChem,2-methylbenzyl alcohol,non-polymer,bmse000515,,,,,,,,,,,,,,,"InChI=1S/C8H10O/c1-7-4-2-3-5-8(7)6-9/h2-5,9H,6H2,1H3",,,,,,,,,,,,,no,yes,C8 H10 O,122.1644,122.0731649431,130.1000036455,122.0731649431,130.1000036455,bmse000515.png,png,,,bmse000515.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000516,10688,1,PubChem,3-methylindole,non-polymer,bmse000516,,,,,,,,,,,,,,,"InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3",,,,,,,,,,,,,no,yes,C9 H9 N,131.17446,131.0734992941,140.1036928343,132.0705341873,141.1007277275,bmse000516.png,png,,,bmse000516.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000517,10710,1,PubChem,"4,4-dichlorobenzophenone",non-polymer,bmse000517,,,,,,,,,,,,,,,InChI=1S/C13H8Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H,,,,,,,,,,,,,no,yes,C13 H8 O Cl2,251.10802,249.9952202989,263.0388331903,249.9952202989,263.0388331903,bmse000517.png,png,,,bmse000517.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000518,10733,1,PubChem,4-chloroacetophenone,non-polymer,bmse000518,,,,,,,,,,,,,,,"InChI=1S/C8H7ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3",,,,,,,,,,,,,no,yes,C8 H7 O Cl,154.59358,154.0185425568,162.0453812592,154.0185425568,162.0453812592,bmse000518.png,png,,,bmse000518.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000519,10756,1,PubChem,(+)-4-cholesten-3-one,non-polymer,bmse000519,,,,,,,,,,,,,,,"InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1",,,,,,,,,,,,,no,no,C27 H44 O,384.63766,384.3392160345,411.4297966551,384.3392160345,411.4297966551,bmse000519.png,png,,,bmse000519.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000520,10778,1,PubChem,4-methylbenzyl alcohol,non-polymer,bmse000520,,,,,,,,,,,,,,,"InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3",,,,,,,,,,,,,no,yes,C8 H10 O,122.1644,122.0731649431,130.1000036455,122.0731649431,130.1000036455,bmse000520.png,png,,,bmse000520.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000521,10800,1,PubChem,9-fluorenone,non-polymer,bmse000521,,,,,,,,,,,,,,,InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H,,,,,,,,,,,,,no,yes,C13 H8 O,180.20202,180.0575148789,193.1011277703,180.0575148789,193.1011277703,bmse000521.png,png,,,bmse000521.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000522,10823,1,PubChem,adrenosterone,non-polymer,bmse000522,,,,,,,,,,,,,,,"InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,17H,3-8,10H2,1-2H3/t13-,14-,17+,18-,19-/m0/s1",,,,,,,,,,,,,no,no,C19 H24 O3,300.39206,300.1725446367,319.2362865549,300.1725446367,319.2362865549,bmse000522.png,png,,,bmse000522.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000523,10845,1,PubChem,eucalyptol,non-polymer,bmse000523,,,,,,,,,,,,,,,"InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+",,,,,,,,,,,,,no,no,C10 H18 O,154.24932,154.1357651999,164.1693135779,154.1357651999,164.1693135779,bmse000523.png,png,,,bmse000523.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000524,10868,1,PubChem,fluorene,non-polymer,bmse000524,,,,,,,,,,,,,,,"InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2",,,,,,,,,,,,,no,yes,C13 H10,166.2185,166.078250321,179.1218632124,166.078250321,179.1218632124,bmse000524.png,png,,,bmse000524.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000525,10891,1,PubChem,jasmonic acid,non-polymer,bmse000525,,,,,,,,,,,,,,,"InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1",,,,,,,,,,,,,no,no,C12 H18 O3,210.26952,210.1255944441,222.1658524977,210.1255944441,222.1658524977,bmse000525.png,png,,,bmse000525.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000526,10913,1,PubChem,o-xylene,non-polymer,bmse000526,,,,,,,,,,,,,,,"InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3",,,,,,,,,,,,,no,yes,C8 H10,106.165,106.078250321,114.1050890234,106.078250321,114.1050890234,bmse000526.png,png,,,bmse000526.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000527,10936,1,PubChem,p-tolualdehyde,non-polymer,bmse000527,,,,,,,,,,,,,,,"InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3",,,,,,,,,,,,,no,yes,C8 H8 O,120.14852,120.0575148789,128.0843535813,120.0575148789,128.0843535813,bmse000527.png,png,,,bmse000527.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000528,10959,1,PubChem,stigmasterol,non-polymer,bmse000528,,,,,,,,,,,,,,,"InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1",,,,,,,,,,,,,no,no,C29 H48 O,412.69082,412.3705161629,441.4678064591,412.3705161629,441.4678064591,bmse000528.png,png,,,bmse000528.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000529,10981,1,PubChem,11-alpha-hydroxyprogesterone,non-polymer,bmse000529,,,,,,,,,,,,,,,"InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19+,20-,21+/m0/s1",,,,,,,,,,,,,no,no,C21 H30 O3,330.4611,330.2194948293,351.2899464231,330.2194948293,351.2899464231,bmse000529.png,png,,,bmse000529.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000530,11003,1,PubChem,"1,2,3,4-tetrahydronaphthalene",non-polymer,bmse000530,,,,,,,,,,,,,,,"InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2",,,,,,,,,,,,,no,yes,C10 H12,132.20228,132.0939003852,142.1274487632,132.0939003852,142.1274487632,bmse000530.png,png,,,bmse000530.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000531,11025,1,PubChem,1-methylnaphthalene,non-polymer,bmse000531,,,,,,,,,,,,,,,"InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3",,,,,,,,,,,,,no,yes,C11 H10,142.1971,142.078250321,153.1151535368,142.078250321,153.1151535368,bmse000531.png,png,,,bmse000531.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000532,11047,1,PubChem,1-naphthaldehyde,non-polymer,bmse000532,,,,,,,,,,,,,,,InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H,,,,,,,,,,,,,no,yes,C11 H8 O,156.18062,156.0575148789,167.0944180947,156.0575148789,167.0944180947,bmse000532.png,png,,,bmse000532.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000533,11069,1,PubChem,"(1R,2R,4R)-dihydrocarveol",non-polymer,bmse000533,,,,,,,,,,,,,,,"InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1",,,,,,,,,,,,,no,no,C10 H18 O,154.24932,154.1357651999,164.1693135779,154.1357651999,164.1693135779,bmse000533.png,png,,,bmse000533.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000534,11091,1,PubChem,(1R)-(-)-myrtenal,non-polymer,bmse000534,,,,,,,,,,,,,,,"InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3/t8-,9-/m1/s1",,,,,,,,,,,,,no,no,C10 H14 O,150.21756,150.1044650715,160.1380134495,150.1044650715,160.1380134495,bmse000534.png,png,,,bmse000534.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000535,11112,1,PubChem,21-hydroxyprogesterone,non-polymer,bmse000535,,,,,,,,,,,,,,,"InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1",,,,,,,,,,,,,no,no,C21 H30 O3,330.4611,330.2194948293,351.2899464231,330.2194948293,351.2899464231,bmse000535.png,png,,,bmse000535.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000536,11134,1,PubChem,2-hexenal,non-polymer,bmse000536,,,,,,,,,,,,,,,"InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+",,,,,,,,,,,,,no,no,C6 H10 O,98.143,98.0731649431,104.0932939699,98.0731649431,104.0932939699,bmse000536.png,png,,,bmse000536.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000537,11156,1,PubChem,2-methylnaphthalene,non-polymer,bmse000537,,,,,,,,,,,,,,,"InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3",,,,,,,,,,,,,no,yes,C11 H10,142.1971,142.078250321,153.1151535368,142.078250321,153.1151535368,bmse000537.png,png,,,bmse000537.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000538,11176,1,PubChem,3-hydroxy-2-methyl-4-pyrone,non-polymer,bmse000538,,,,,,,,,,,,,,,"InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3",,,,,,,,,,,,,no,yes,C6 H6 O3,126.11004,126.0316940589,132.0518230857,126.0316940589,132.0518230857,bmse000538.png,png,,,bmse000538.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000539,11196,1,PubChem,3-isochromanone,non-polymer,bmse000539,,,,,,,,,,,,,,,"InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2",,,,,,,,,,,,,no,yes,C9 H8 O2,148.15862,148.052429501,157.0826230412,148.052429501,157.0826230412,bmse000539.png,png,,,bmse000539.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000540,11216,1,PubChem,3-methylbenzyl alcohol,non-polymer,bmse000540,,,,,,,,,,,,,,,"InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3",,,,,,,,,,,,,no,yes,C8 H10 O,122.1644,122.0731649431,130.1000036455,122.0731649431,130.1000036455,bmse000540.png,png,,,bmse000540.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000541,11239,1,PubChem,5-alpha-cholestan-3-beta-ol,non-polymer,bmse000541,,,,,,,,,,,,,,,"InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1",,,,,,,,,,,,,no,no,C27 H48 O,388.66942,388.3705161629,415.4610967835,388.3705161629,415.4610967835,bmse000541.png,png,,,bmse000541.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000542,11261,1,PubChem,alpha-lipoic acid,non-polymer,bmse000542,,,,,,,,,,,,,,,"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1",,,,,,,,,,,,,no,no,C8 H14 O2 S2,206.32556,206.0435210736,214.070359776,206.0435210736,214.070359776,bmse000542.png,png,,,bmse000542.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000543,11283,1,PubChem,androsterone,non-polymer,bmse000543,,,,,,,,,,,,,,,"InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1",,,,,,,,,,,,,no,no,C19 H30 O2,290.4403,290.2245802072,309.2883221254,290.2245802072,309.2883221254,bmse000543.png,png,,,bmse000543.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000544,11306,1,PubChem,cholesteryl palmitate,non-polymer,bmse000544,,,,,,,,,,,,,,,"InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1",,,,,,,,,,,,,no,no,C43 H76 O2,625.06234,624.5845316838,667.7287897092,624.5845316838,667.7287897092,bmse000544.png,png,,,bmse000544.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000545,11329,1,PubChem,cyclohexane,non-polymer,bmse000545,,,,,,,,,,,,,,,InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2,,,,,,,,,,,,,no,no,C6 H12,84.15948,84.0939003852,90.114029412,84.0939003852,90.114029412,bmse000545.png,png,,,bmse000545.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000546,11353,BMET000546,BMRB,Cyclohexanecarboxylic acid,non-polymer,BMET000546,,,2019-09-20,,,,,,,21,9,,,,"InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)",,,,,,,,,,,,0,no,no,C7H12O2,128.16898,128.083729624,135.10721349,128.083729624,135.10721349,bmse000546.svg,SVG,,,bmse000546.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,101834,,,
chem_comp,chem_comp_1,bmse000547,11374,1,PubChem,delta-tocopherol,non-polymer,bmse000547,,,,,,,,,,,,,,,"InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1",,,,,,,,,,,,,no,yes,C27 H46 O2,402.65294,402.3497807208,429.4403613414,402.3497807208,429.4403613414,bmse000547.png,png,,,bmse000547.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000548,11396,1,PubChem,dibenzofuran,non-polymer,bmse000548,,,,,,,,,,,,,,,InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H,,,,,,,,,,,,,no,yes,C12 H8 O,168.19132,168.0575148789,180.0977729325,168.0575148789,180.0977729325,bmse000548.png,png,,,bmse000548.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000549,11418,1,PubChem,estrone,non-polymer,bmse000549,,,,,,,,,,,,,,,"InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1",,,,,,,,,,,,,no,no,C18 H22 O2,270.36608,270.1619799504,288.2223670308,270.1619799504,288.2223670308,bmse000549.png,png,,,bmse000549.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000550,11440,1,PubChem,ethyl heptanoate,non-polymer,bmse000550,,,,,,,,,,,,,,,"InChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3",,,,,,,,,,,,,no,no,C9 H18 O2,158.23802,158.130679822,167.1608733622,158.130679822,167.1608733622,bmse000550.png,png,,,bmse000550.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000551,11461,1,PubChem,methyl jasmonate,non-polymer,bmse000551,,,,,,,,,,,,,,,"InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4+/t10-,11-/m1/s1",,,,,,,,,,,,,no,no,C13 H20 O3,224.2961,224.1412445083,237.1848573997,224.1412445083,237.1848573997,bmse000551.png,png,,,bmse000551.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000552,11483,1,PubChem,m-tolualdehyde,non-polymer,bmse000552,,,,,,,,,,,,,,,"InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3",,,,,,,,,,,,,no,no,C8 H8 O,120.14852,120.0575148789,128.0843535813,120.0575148789,128.0843535813,bmse000552.png,png,,,bmse000552.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000553,11506,1,PubChem,m-toluic acid,non-polymer,bmse000553,,,,,,,,,,,,,,,"InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)",,,,,,,,,,,,,no,no,C8 H8 O2,136.14792,136.052429501,144.0792682034,136.052429501,144.0792682034,bmse000553.png,png,,,bmse000553.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000554,11529,1,PubChem,m-xylene,non-polymer,bmse000554,,,,,,,,,,,,,,,"InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3",,,,,,,,,,,,,no,yes,C8 H10,106.165,106.078250321,114.1050890234,106.078250321,114.1050890234,bmse000554.png,png,,,bmse000554.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000555,11551,1,PubChem,myrtenol,non-polymer,bmse000555,,,,,,,,,,,,,,,"InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3/t8-,9-/m1/s1",,,,,,,,,,,,,no,no,C10 H16 O,152.23344,152.1201151357,162.1536635137,152.1201151357,162.1536635137,bmse000555.png,png,,,bmse000555.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000556,11573,1,PubChem,o-tolualdehyde,non-polymer,bmse000556,,,,,,,,,,,,,,,"InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3",,,,,,,,,,,,,no,yes,C8 H8 O,120.14852,120.0575148789,128.0843535813,120.0575148789,128.0843535813,bmse000556.png,png,,,bmse000556.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000557,11596,1,PubChem,o-toluic acid,non-polymer,bmse000557,,,,,,,,,,,,,,,"InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)",,,,,,,,,,,,,no,yes,C8 H8 O2,136.14792,136.052429501,144.0792682034,136.052429501,144.0792682034,bmse000557.png,png,,,bmse000557.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000558,11619,1,PubChem,pentadecanoic acid,non-polymer,bmse000558,,,,,,,,,,,,,,,"InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)",,,,,,,,,,,,,no,no,C15 H30 O2,242.3975,242.2245802072,257.2749027742,242.2245802072,257.2749027742,bmse000558.png,png,,,bmse000558.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000559,11640,1,PubChem,(s)-(-)-perillyl alcohol,non-polymer,bmse000559,,,,,,,,,,,,,,,"InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1",,,,,,,,,,,,,no,no,C10 H16 O,152.23344,152.1201151357,162.1536635137,152.1201151357,162.1536635137,bmse000559.png,png,,,bmse000559.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000560,11662,1,PubChem,phenanthrene,non-polymer,bmse000560,,,,,,,,,,,,,,,InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H,,,,,,,,,,,,,no,yes,C14 H10,178.2292,178.078250321,192.1252180502,178.078250321,192.1252180502,bmse000560.png,png,,,bmse000560.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000561,11684,1,PubChem,pinocarveol,non-polymer,bmse000561,,,,,,,,,,,,,,,"InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3/t7-,8+,9+/m0/s1",,,,,,,,,,,,,no,no,C10 H16 O,152.23344,152.1201151357,162.1536635137,152.1201151357,162.1536635137,bmse000561.png,png,,,bmse000561.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000562,11706,1,PubChem,retinoic acid,non-polymer,bmse000562,,,,,,,,,,,,,,,"InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+",,,,,,,,,,,,,no,no,C20 H28 O2,300.43512,300.208930143,320.276026899,300.208930143,320.276026899,bmse000562.png,png,,,bmse000562.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000563,11728,1,PubChem,undecanoic acid,non-polymer,bmse000563,,,,,,,,,,,,,,,"InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)",,,,,,,,,,,,,no,no,C11 H22 O2,186.29118,186.1619799504,197.1988831662,186.1619799504,197.1988831662,bmse000563.png,png,,,bmse000563.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000564,11749,1,PubChem,9-hydroxyfluorene,non-polymer,bmse000564,,,,,,,,,,,,,,,"InChI=1S/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H",,,,,,,,,,,,,no,yes,C13 H10 O,182.2179,182.0731649431,195.1167778345,182.0731649431,195.1167778345,bmse000564.png,png,,,bmse000564.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000565,11771,1,PubChem,cis-5-dodecenoic acid,non-polymer,bmse000565,,,,,,,,,,,,,,,"InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7-8H,2-6,9-11H2,1H3,(H,13,14)/b8-7-",,,,,,,,,,,,,no,no,C12 H22 O2,198.30188,198.1619799504,210.202238004,198.1619799504,210.202238004,bmse000565.png,png,,,bmse000565.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000566,11793,1,PubChem,glyceryl tridecanoate,non-polymer,bmse000566,,,,,,,,,,,,,,,"InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3",,,,,,,,,,,,,no,no,C33 H62 O6,554.84178,554.4546397228,587.5653493702,554.4546397228,587.5653493702,bmse000566.png,png,,,bmse000566.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000567,11815,1,PubChem,tetrabromobisphenol A,non-polymer,bmse000567,,,,,,,,,,,,,,,"InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3",,,,,,,,,,,,,no,yes,C15 H12 O2 Br4,543.87058,539.7570800294,554.8074025964,539.7570800294,554.8074025964,bmse000567.png,png,,,bmse000567.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000568,11838,1,PubChem,"1,2-dichloroethane",non-polymer,bmse000568,,,,,,,,,,,,,,,InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2,,,,,,,,,,,,,no,no,C2 H4 Cl2,98.95916,97.9690055484,99.975715224,97.9690055484,99.975715224,bmse000568.png,png,,,bmse000568.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000569,11859,1,PubChem,"1,6-anhydro-beta-d-glucose",non-polymer,bmse000569,,,,,,,,,,,,,,,"InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1",,,,,,,,,,,,,no,no,C6 H10 O5,162.1406,162.0528234315,168.0729524583,162.0528234315,168.0729524583,bmse000569.png,png,,,bmse000569.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000570,11880,1,PubChem,(S)-(+)-2-hydroxy-3-methylbutyric acid,non-polymer,bmse000570,,,,,,,,,,,,,,,"InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m0/s1",,,,,,,,,,,,,no,no,C5 H10 O3,118.1311,118.0629941873,123.0797683763,118.0629941873,123.0797683763,bmse000570.png,png,,,bmse000570.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000571,11901,1,PubChem,2-hydroxyhexanoic acid,non-polymer,bmse000571,,,,,,,,,,,,,,,"InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m0/s1",,,,,,,,,,,,,no,no,C6 H12 O3,132.15768,132.0786442515,138.0987732783,132.0786442515,138.0987732783,bmse000571.png,png,,,bmse000571.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000572,11922,1,PubChem,2-hydroxyoctanoic acid,non-polymer,bmse000572,,,,,,,,,,,,,,,"InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m1/s1",,,,,,,,,,,,,no,no,C8 H16 O3,160.21084,160.1099443799,168.1367830823,160.1099443799,168.1367830823,bmse000572.png,png,,,bmse000572.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000573,11944,1,PubChem,3-hydroxymandelic acid,non-polymer,bmse000573,,,,,,,,,,,,,,,"InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m1/s1",,,,,,,,,,,,,no,yes,C8 H8 O4,168.14672,168.0422587452,176.0690974476,168.0422587452,176.0690974476,bmse000573.png,png,,,bmse000573.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000574,11966,1,PubChem,3-methyl-2-oxopentanoic acid,non-polymer,bmse000574,,,,,,,,,,,,,,,"InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m1/s1",,,,,,,,,,,,,no,no,C6 H10 O3,130.1418,130.0629941873,136.0831232141,130.0629941873,136.0831232141,bmse000574.png,png,,,bmse000574.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000575,11987,1,PubChem,3-methylglutaric acid,non-polymer,bmse000575,,,,,,,,,,,,,,,"InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)",,,,,,,,,,,,,no,no,C6 H10 O4,146.1412,146.0579088094,152.0780378362,146.0579088094,152.0780378362,bmse000575.png,png,,,bmse000575.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000576,12009,1,PubChem,acetosyringone,non-polymer,bmse000576,,,,,,,,,,,,,,,"InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3",,,,,,,,,,,,,no,yes,C10 H12 O4,196.19988,196.0735588736,206.1071072516,196.0735588736,206.1071072516,bmse000576.png,png,,,bmse000576.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000577,12032,1,PubChem,(-)-cotinine,non-polymer,bmse000577,,,,,,,,,,,,,,,"InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1",,,,,,,,,,,,,no,no,C10 H12 N2 O,176.21508,176.0949630177,186.1285113957,178.0890328041,188.1225811821,bmse000577.png,png,,,bmse000577.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000578,12054,1,PubChem,ethylmalonic acid,non-polymer,bmse000578,,,,,,,,,,,,,,,"InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)",,,,,,,,,,,,,no,no,C5 H8 O4,132.11462,132.0422587452,137.0590329342,132.0422587452,137.0590329342,bmse000578.png,png,,,bmse000578.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000579,12076,1,PubChem,monoethyl malonate,non-polymer,bmse000579,,,,,,,,,,,,,,,"InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)",,,,,,,,,,,,,no,no,C5 H8 O4,132.11462,132.0422587452,137.0590329342,132.0422587452,137.0590329342,bmse000579.png,png,,,bmse000579.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000580,12096,1,,mono-methyl glutarate,non-polymer,bmse000580,,,,,,,,,,,,,,,"InChI=1S/C6H10O4/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8)",,,,,,,,,,,,,,,C6 H10 O4,146.1412,146.0579088094,152.0780378362,146.0579088094,152.0780378362,bmse000580.png,png,,,bmse000580.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000581,12111,1,PubChem,3-methyl-2-butenoic acid,non-polymer,bmse000581,,,,,,,,,,,,,,,"InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)",,,,,,,,,,,,,no,no,C5 H8 O2,100.11582,100.052429501,105.06920369,100.052429501,105.06920369,bmse000581.png,png,,,bmse000581.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000582,12133,1,PubChem,4-Hydroxybenzaldehyde,non-polymer,bmse000582,,,,,,,,,,,,,,,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",,,,,,,,,,,,,no,yes,C7 H6 O2,122.12134,122.0367794368,129.0602633014,122.0367794368,129.0602633014,bmse000582.png,png,,,bmse000582.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000583,12156,1,PubChem,4-Hydroxy-benzoic acid,non-polymer,bmse000583,,,,,,,,,,,,,,,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",,,,,,,,,,,,,no,yes,C7 H6 O3,138.12074,138.0316940589,145.0551779235,138.0316940589,145.0551779235,bmse000583.png,png,,,bmse000583.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000584,12179,1,PubChem,acetovanillone,non-polymer,bmse000584,,,,,,,,,,,,,,,"InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3",,,,,,,,,,,,,no,yes,C9 H10 O3,166.1739,166.0629941873,175.0931877275,166.0629941873,175.0931877275,bmse000584.png,png,,,bmse000584.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000585,12202,1,PubChem,dihydroconiferyl alcohol,non-polymer,bmse000585,,,,,,,,,,,,,,,"InChI=1S/C10H14O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-5,7,11-12H,2-3,6H2,1H3",,,,,,,,,,,,,no,yes,C10 H14 O3,182.21636,182.0942943157,192.1278426937,182.0942943157,192.1278426937,bmse000585.png,png,,,bmse000585.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000586,12225,1,PubChem,dihydro-sinapyl alcohol,non-polymer,bmse000586,,,,,,,,,,,,,,,"InChI=1S/C11H16O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h6-7,12-13H,3-5H2,1-2H3",,,,,,,,,,,,,no,yes,C11 H16 O4,212.24234,212.104859002,223.1417622178,212.104859002,223.1417622178,bmse000586.png,png,,,bmse000586.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000587,12248,1,PubChem,Ferulic acid,non-polymer,bmse000587,,,,,,,,,,,,,,,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",,,,,,,,,,,,,no,yes,C10 H10 O4,194.184,194.0579088094,204.0914571874,194.0579088094,204.0914571874,bmse000587.png,png,,,bmse000587.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000588,12271,1,PubChem,gly-pro,non-polymer,bmse000588,,,,,,,,,,,,,,,"InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1",,,,,,,,,,,,,no,no,C7 H12 N2 O3,172.18178,172.0847922619,179.1082761265,174.0788620483,181.1023459129,bmse000588.png,png,,,bmse000588.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000589,12293,1,PubChem,methyl sinapate,non-polymer,bmse000589,,,,,,,,,,,,,,,"InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3/b5-4+",,,,,,,,,,,,,no,yes,C12 H14 O5,238.23656,238.0841235599,250.1243816135,238.0841235599,250.1243816135,bmse000589.png,png,,,bmse000589.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000590,12315,1,PubChem,palmitic acid,non-polymer,bmse000590,,,,,,,,,,,,,,,"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",,,,,,,,,,,,,no,no,C16 H32 O2,256.42408,256.2402302714,272.2939076762,256.2402302714,272.2939076762,bmse000590.png,png,,,bmse000590.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000591,12336,1,PubChem,p-coumaric acid,non-polymer,bmse000591,,,,,,,,,,,,,,,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",,,,,,,,,,,,,no,yes,C9 H8 O3,164.15802,164.0473441231,173.0775376633,164.0473441231,173.0775376633,bmse000591.png,png,,,bmse000591.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000592,12359,1,PubChem,p-coumaryl alcohol,non-polymer,bmse000592,,,,,,,,,,,,,,,"InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+",,,,,,,,,,,,,no,yes,C9 H10 O2,150.1745,150.0680795652,159.0982731054,150.0680795652,159.0982731054,bmse000592.png,png,,,bmse000592.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000593,12381,1,PubChem,p-hydroxyacetophenone,non-polymer,bmse000593,,,,,,,,,,,,,,,"InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3",,,,,,,,,,,,,no,yes,C8 H8 O2,136.14792,136.052429501,144.0792682034,136.052429501,144.0792682034,bmse000593.png,png,,,bmse000593.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000594,12404,1,PubChem,sinapinic acid,non-polymer,bmse000594,,,,,,,,,,,,,,,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",,,,,,,,,,,,,no,yes,C11 H12 O5,224.20998,224.0684734957,235.1053767115,224.0684734957,235.1053767115,bmse000594.png,png,,,bmse000594.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000595,12427,1,PubChem,syringaldehyde,non-polymer,bmse000595,,,,,,,,,,,,,,,"InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3",,,,,,,,,,,,,no,yes,C9 H10 O4,182.1733,182.0579088094,191.0881023496,182.0579088094,191.0881023496,bmse000595.png,png,,,bmse000595.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000596,12450,1,PubChem,trans-3-hexenedioic acid,non-polymer,bmse000596,,,,,,,,,,,,,,,"InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+",,,,,,,,,,,,,no,no,C6 H8 O4,144.12532,144.0422587452,150.062387772,144.0422587452,150.062387772,bmse000596.png,png,,,bmse000596.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000597,12472,1,PubChem,vanillin,non-polymer,bmse000597,,,,,,,,,,,,,,,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",,,,,,,,,,,,,no,yes,C8 H8 O3,152.14732,152.0473441231,160.0741828255,152.0473441231,160.0741828255,bmse000597.png,png,,,bmse000597.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000598,12495,1,PubChem,17-alpha-hydroxyprogesterone,non-polymer,bmse000598,,,,,,,,,,,,,,,"InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1",,,,,,,,,,,,,no,no,C21 H30 O3,330.4611,330.2194948293,351.2899464231,330.2194948293,351.2899464231,bmse000598.png,png,,,bmse000598.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000599,12518,1,PubChem,4-isopropylbenzyl alcohol,non-polymer,bmse000599,,,,,,,,,,,,,,,"InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3",,,,,,,,,,,,,no,yes,C10 H14 O,150.21756,150.1044650715,160.1380134495,150.1044650715,160.1380134495,bmse000599.png,png,,,bmse000599.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000647,13549,1,PubChem,metaldehyde,non-polymer,bmse000647,,,,,,,,,,,,,,,"InChI=1S/C2H4O/c1-2-3/h2H,1H3",,,,,,,,,,,,,no,no,C2 H4 O,44.05256,44.0262147505,46.0329244261,44.0262147505,46.0329244261,bmse000647.png,png,,,bmse000647.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000600,12539,1,PubChem,(+)alpha-tocopherol,non-polymer,bmse000600,,,,,,,,,,,,,,,"InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",,,,,,,,,,,,,no,yes,C29 H50 O2,430.7061,430.3810808492,459.4783711454,430.3810808492,459.4783711454,bmse000600.png,png,,,bmse000600.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000601,12560,1,PubChem,coniferaldehyde,non-polymer,bmse000601,,,,,,,,,,,,,,,"InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+",,,,,,,,,,,,,no,yes,C10 H10 O3,178.1846,178.0629941873,188.0965425653,178.0629941873,188.0965425653,bmse000601.png,png,,,bmse000601.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000602,12583,1,PubChem,coniferyl alcohol,non-polymer,bmse000602,,,,,,,,,,,,,,,"InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+",,,,,,,,,,,,,no,yes,C10 H12 O3,180.20048,180.0786442515,190.1121926295,180.0786442515,190.1121926295,bmse000602.png,png,,,bmse000602.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000603,12606,1,PubChem,cyclohexanecarboxylic acid,non-polymer,bmse000603,,,,,,,,,,,,,,,"InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)",,,,,,,,,,,,,no,no,C7 H12 O2,128.16898,128.0837296294,135.107213494,128.0837296294,135.107213494,bmse000603.png,png,,,bmse000603.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000604,12627,1,PubChem,Linoleic Acid,non-polymer,bmse000604,,,,,,,,,,,,,,,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",,,,,,,,,,,,,no,no,C18 H32 O2,280.44548,280.2402302714,298.3006173518,280.2402302714,298.3006173518,bmse000604.png,png,,,bmse000604.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000605,12649,1,PubChem,methyl 4-coumarate,non-polymer,bmse000605,,,,,,,,,,,,,,,"InChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3/b7-4+",,,,,,,,,,,,,no,yes,C10 H10 O3,178.1846,178.0629941873,188.0965425653,178.0629941873,188.0965425653,bmse000605.png,png,,,bmse000605.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000606,12672,1,PubChem,sinapaldehyde,non-polymer,bmse000606,,,,,,,,,,,,,,,"InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+",,,,,,,,,,,,,no,yes,C11 H12 O4,208.21058,208.0735588736,219.1104620894,208.0735588736,219.1104620894,bmse000606.png,png,,,bmse000606.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000607,12695,1,PubChem,syringic acid,non-polymer,bmse000607,,,,,,,,,,,,,,,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",,,,,,,,,,,,,no,yes,C9 H10 O5,198.1727,198.0528234315,207.0830169717,198.0528234315,207.0830169717,bmse000607.png,png,,,bmse000607.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000608,12718,1,PubChem,coniferin,non-polymer,bmse000608,,,,,,,,,,,,,,,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",,,,,,,,,,,,,no,yes,C16 H22 O8,342.34108,342.131467683,358.1851450878,342.131467683,358.1851450878,bmse000608.png,png,,,bmse000608.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000609,12739,1,PubChem,methyl ferulate,non-polymer,bmse000609,,,,,,,,,,,,,,,"InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4+",,,,,,,,,,,,,no,yes,C11 H12 O4,208.21058,208.0735588736,219.1104620894,208.0735588736,219.1104620894,bmse000609.png,png,,,bmse000609.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000610,12761,1,PubChem,n-acetylglycine,non-polymer,bmse000610,,,,,,,,,,,,,,,"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",,,,,,,,,,,,,no,no,C4 H7 N O3,117.10328,117.0425930962,121.0560124474,118.0396279894,122.0530473406,bmse000610.png,png,,,bmse000610.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000611,12781,1,PubChem,p-coumaraldehyde,non-polymer,bmse000611,,,,,,,,,,,,,,,"InChI=1S/C9H8O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-7,11H/b2-1+",,,,,,,,,,,,,no,yes,C9 H8 O2,148.15862,148.052429501,157.0826230412,148.052429501,157.0826230412,bmse000611.png,png,,,bmse000611.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000612,12803,1,PubChem,sinapyl alcohol,non-polymer,bmse000612,,,,,,,,,,,,,,,"InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+",,,,,,,,,,,,,no,yes,C11 H14 O4,210.22646,210.0892089378,221.1261121536,210.0892089378,221.1261121536,bmse000612.png,png,,,bmse000612.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000613,12824,1,PubChem,syringin,non-polymer,bmse000613,,,,,,,,,,,,,,,"InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1",,,,,,,,,,,,,no,yes,C17 H24 O9,372.36706,372.1420323693,389.1990646119,372.1420323693,389.1990646119,bmse000613.png,png,,,bmse000613.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000614,12845,1,PubChem,vanillic acid,non-polymer,bmse000614,,,,,,,,,,,,,,,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",,,,,,,,,,,,,no,yes,C8 H8 O4,168.14672,168.0422587452,176.0690974476,168.0422587452,176.0690974476,bmse000614.png,png,,,bmse000614.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000615,12867,1,PubChem,2-furoylglycine,non-polymer,bmse000615,,,,,,,,,,,,,,,"InChI=1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10)",,,,,,,,,,,,,no,yes,C7 H7 N O4,169.13478,169.0375077183,176.0609915829,170.0345426115,177.0580264761,bmse000615.png,png,,,bmse000615.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000616,12889,1,PubChem,2-octenoic acid,non-polymer,bmse000616,,,,,,,,,,,,,,,"InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+",,,,,,,,,,,,,no,no,C8 H14 O2,142.19556,142.0993796936,150.126218396,142.0993796936,150.126218396,bmse000616.png,png,,,bmse000616.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000617,12912,1,PubChem,2-phenylbutyric acid,non-polymer,bmse000617,,,,,,,,,,,,,,,"InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)/t9-/m0/s1",,,,,,,,,,,,,no,yes,C10 H12 O2,164.20108,164.0837296294,174.1172780074,164.0837296294,174.1172780074,bmse000617.png,png,,,bmse000617.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000618,12934,1,PubChem,3-hydroxy-4-methoxycinnamic acid,non-polymer,bmse000618,,,,,,,,,,,,,,,"InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",,,,,,,,,,,,,no,yes,C10 H10 O4,194.184,194.0579088094,204.0914571874,194.0579088094,204.0914571874,bmse000618.png,png,,,bmse000618.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000619,12957,1,PubChem,3-methyladipic acid,non-polymer,bmse000619,,,,,,,,,,,,,,,"InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/t5-/m1/s1",,,,,,,,,,,,,no,no,C7 H12 O4,160.16778,160.0735588736,167.0970427382,160.0735588736,167.0970427382,bmse000619.png,png,,,bmse000619.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000620,12980,1,PubChem,3-methylsalicylic acid,non-polymer,bmse000620,,,,,,,,,,,,,,,"InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)",,,,,,,,,,,,,no,yes,C8 H8 O3,152.14732,152.0473441231,160.0741828255,152.0473441231,160.0741828255,bmse000620.png,png,,,bmse000620.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000621,13003,1,PubChem,3-pyridine aldoxime,non-polymer,bmse000621,,,,,,,,,,,,,,,"InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H/b8-5+",,,,,,,,,,,,,no,yes,C6 H6 N2 O,122.12464,122.0480128251,128.0681418519,124.0420826115,130.0622116383,bmse000621.png,png,,,bmse000621.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000622,13025,1,PubChem,3-pyridinecarbonitrile,non-polymer,bmse000622,,,,,,,,,,,,,,,"InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H",,,,,,,,,,,,,no,yes,C6 H4 N2,104.10936,104.0374481388,110.0575771656,106.0315179252,112.051646952,bmse000622.png,png,,,bmse000622.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000623,13047,1,PubChem,4-hydroxybenzyl alcohol,non-polymer,bmse000623,,,,,,,,,,,,,,,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2",,,,,,,,,,,,,no,yes,C7 H8 O2,124.13722,124.052429501,131.0759133656,124.052429501,131.0759133656,bmse000623.png,png,,,bmse000623.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000624,13069,1,PubChem,4-methylsalicylic acid,non-polymer,bmse000624,,,,,,,,,,,,,,,"InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)",,,,,,,,,,,,,no,yes,C8 H8 O3,152.14732,152.0473441231,160.0741828255,152.0473441231,160.0741828255,bmse000624.png,png,,,bmse000624.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000625,13092,1,PubChem,4-methylvaleric acid,non-polymer,bmse000625,,,,,,,,,,,,,,,"InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)",,,,,,,,,,,,,no,no,C6 H12 O2,116.15828,116.0837296294,122.1038586562,116.0837296294,122.1038586562,bmse000625.png,png,,,bmse000625.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000626,13115,1,PubChem,5_methoxytryptamine,non-polymer,bmse000626,,,,,,,,,,,,,,,"InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3",,,,,,,,,,,,,no,yes,C11 H14 N2 O,190.24166,190.1106130819,201.1475162977,192.1046828683,203.1415860841,bmse000626.png,png,,,bmse000626.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000627,13138,1,PubChem,bilirubin,non-polymer,bmse000627,,,,,,,,,,,,,,,"InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-",,,,,,,,,,,,,no,yes,C33 H36 N4 O6,584.66214,584.263484909,617.3741945564,588.2516244818,621.3623341292,bmse000627.png,png,,,bmse000627.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000628,13161,1,PubChem,cis-fenpropimorph,non-polymer,bmse000628,,,,,,,,,,,,,,,"InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15-,16-,17+/m0/s1",,,,,,,,,,,,,no,yes,C20 H33 N O,303.48212,303.2562146866,323.3233114426,304.2532495798,324.3203463358,bmse000628.png,png,,,bmse000628.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000629,13184,1,PubChem,L-4-hydroxyphenylglycine,non-polymer,bmse000629,,,,,,,,,,,,,,,"InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1",,,,,,,,,,,,,no,yes,C8 H9 N O3,167.16196,167.0582431604,175.0850818628,168.0552780536,176.082116756,bmse000629.png,png,,,bmse000629.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000630,13207,1,PubChem,N-cyclohexylformamide,non-polymer,bmse000630,,,,,,,,,,,,,,,"InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)",,,,,,,,,,,,,no,no,C7 H13 N O,127.18422,127.0997140446,134.1231979092,128.0967489378,135.1202328024,bmse000630.png,png,,,bmse000630.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000631,13230,1,PubChem,O-phospho-DL-threonine,non-polymer,bmse000631,,,,,,,,,,,,,,,"InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1",,,,,,,,,,,,,no,no,C4 H10 N O6 P,199.099061,199.0245735688,203.03799292,200.021608462,204.0350278132,bmse000631.png,png,,,bmse000631.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000632,13252,1,PubChem,sulfoacetic acid,non-polymer,bmse000632,,,,,,,,,,,,,,,"InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)",,,,,,,,,,,,,no,no,C2 H4 O5 S,140.11516,139.9779439289,141.9846536045,139.9779439289,141.9846536045,bmse000632.png,png,,,bmse000632.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000633,13273,1,PubChem,tetrachloroethylene,non-polymer,bmse000633,,,,,,,,,,,,,,,InChI=1S/C2Cl4/c3-1(4)2(5)6,,,,,,,,,,,,,no,no,C2 Cl4,165.8334,163.87541084,165.8821205156,163.87541084,165.8821205156,bmse000633.png,png,,,bmse000633.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000634,13290,1,PubChem,"4,4-DDT",non-polymer,bmse000634,,,,,,,,,,,,,,,"InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H",,,,,,,,,,,,,no,yes,C14 H9 Cl5,354.48626,351.9146888389,365.9616565681,351.9146888389,365.9616565681,bmse000634.png,png,,,bmse000634.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000635,13309,1,,4-chlorophenoxyacetic acid,non-polymer,bmse000635,,,,,,,,,,,,,,,"InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",,,,,,,,,,,,,,,C8 H7 O3 Cl,186.59238,186.008371801,194.0352105034,186.008371801,194.0352105034,bmse000635.png,png,,,bmse000635.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000636,13322,1,,phenylacetylglycine,non-polymer,bmse000636,,,,,,,,,,,,,,,"InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)",,,,,,,,,,,,,,,C10 H11 N O3,193.19924,179.0708192194,189.1043675974,194.0709281178,204.1044764958,bmse000636.png,png,,,bmse000636.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000637,13335,1,,phosphonoacetic acid,non-polymer,bmse000637,,,,,,,,,,,,,,,"InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)",,,,,,,,,,,,,,,C2 H5 O5 P,140.031861,139.987459781,141.9941694566,139.987459781,141.9941694566,bmse000637.png,png,,,bmse000637.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000638,13350,1,PubChem,(S)-(-)-perillaldehyde,non-polymer,bmse000638,,,,,,,,,,,,,,,"InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3/t10-/m1/s1",,,,,,,,,,,,,no,no,C10 H14 O,150.21756,150.1044650715,160.1380134495,150.1044650715,160.1380134495,bmse000638.png,png,,,bmse000638.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000639,13372,1,PubChem,1-methylnicotinamide,non-polymer,bmse000639,,,,,,,,,,,,,,,"InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1",,,,,,,,,,,,,no,no,C7 H9 N2 O +,137.15916,137.0714879214,144.094971786,139.0655577078,146.0890415724,bmse000639.png,png,,,bmse000639.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000640,13394,1,PubChem,"2,4,5-trichlorophenoxyacetic acid",non-polymer,bmse000640,,,,,,,,,,,,,,,"InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)",,,,,,,,,,,,,no,yes,C8 H5 O3 Cl3,255.4825,253.9304271568,261.9572658592,253.9304271568,261.9572658592,bmse000640.png,png,,,bmse000640.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000641,13416,1,PubChem,3-ureidopropionic acid,non-polymer,bmse000641,,,,,,,,,,,,,,,"InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)",,,,,,,,,,,,,no,no,C4 H8 N2 O3,132.11792,132.0534921335,136.0669114847,134.0475619199,138.0609812711,bmse000641.png,png,,,bmse000641.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000642,13438,1,PubChem,beta-Estradiol,non-polymer,bmse000642,,,,,,,,,,,,,,,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1",,,,,,,,,,,,,no,yes,C18 H24 O2,272.38196,272.1776300146,290.238017095,272.1776300146,290.238017095,bmse000642.png,png,,,bmse000642.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000643,13460,1,PubChem,elaidic acid,non-polymer,bmse000643,,,,,,,,,,,,,,,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+",,,,,,,,,,,,,no,no,C18 H34 O2,282.46136,282.2558803356,300.316267416,282.2558803356,300.316267416,bmse000643.png,png,,,bmse000643.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000644,13482,1,PubChem,glycodesoxycholic acid,non-polymer,bmse000644,,,,,,,,,,,,,,,"InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1",,,,,,,,,,,,,no,no,C26 H43 N O5,449.62332,449.314123496,475.4013492788,450.3111583892,476.398384172,bmse000644.png,png,,,bmse000644.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000645,13504,1,PubChem,indole-3-carboxaldehyde,non-polymer,bmse000645,,,,,,,,,,,,,,,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",,,,,,,,,,,,,no,yes,C9 H7 N O,145.15798,145.052763852,154.0829573922,146.0497987452,155.0799922854,bmse000645.png,png,,,bmse000645.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000646,13527,1,PubChem,indole-3-pyruvic acid,non-polymer,bmse000646,,,,,,,,,,,,,,,"InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)",,,,,,,,,,,,,no,yes,C11 H9 N O3,203.19406,203.0582431604,214.0951463762,204.0552780536,215.0921812694,bmse000646.png,png,,,bmse000646.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000648,13570,1,PubChem,rosmarinic acid,non-polymer,bmse000648,,,,,,,,,,,,,,,"InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1",,,,,,,,,,,,,no,yes,C18 H16 O8,360.31484,360.0845174904,378.1449045708,360.0845174904,378.1449045708,bmse000648.png,png,,,bmse000648.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000649,13592,1,PubChem,atropine,non-polymer,bmse000649,,,,,,,,,,,,,,,"InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15-,16-/m0/s1",,,,,,,,,,,,,no,yes,C17 H23 N O3,289.36942,289.1677936098,306.2248258524,290.164828503,307.2218607456,bmse000649.png,png,,,bmse000649.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000650,13614,1,PubChem,cholic acid,non-polymer,bmse000650,,,,,,,,,,,,,,,"InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1",,,,,,,,,,,,,no,no,C24 H40 O5,408.5714,408.2875743945,432.3680905017,408.2875743945,432.3680905017,bmse000650.png,png,,,bmse000650.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000651,13636,1,PubChem,glycocholic acid,non-polymer,bmse000651,,,,,,,,,,,,,,,"InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1",,,,,,,,,,,,,no,no,C26 H43 N O6,465.62272,465.3090381181,491.3962639009,466.3060730113,492.3932987941,bmse000651.png,png,,,bmse000651.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000652,13659,1,PubChem,lactulose,non-polymer,bmse000652,,,,,,,,,,,,,,,"InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12+/m1/s1",,,,,,,,,,,,,no,no,C12 H22 O11,342.29648,342.1162115493,354.1564696029,342.1162115493,354.1564696029,bmse000652.png,png,,,bmse000652.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000653,13681,1,PubChem,"O,O-diethyl thiophosphate",non-polymer,bmse000653,,,,,,,,,,,,,,,"InChI=1S/C4H11O3PS.K/c1-3-6-8(5,9)7-4-2;/h3-4H2,1-2H3,(H,5,9);/q;+1/p-1",,,,,,,,,,,,,no,no,C4 H10 O3 P S K,208.257461,207.9725332873,211.9859526385,207.9725332873,211.9859526385,bmse000653.png,png,,,bmse000653.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000654,13702,1,PubChem,2-methylglutaric acid,non-polymer,bmse000654,,,,,,,,,,,,,,,"InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1",,,,,,,,,,,,,no,no,C6 H10 O4,146.1412,146.0579088094,152.0780378362,146.0579088094,152.0780378362,bmse000654.png,png,,,bmse000654.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000655,13725,1,PubChem,"cis-1,2-dihydronaphthalene-1,2-diol",non-polymer,bmse000655,,,,,,,,,,,,,,,"InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m0/s1",,,,,,,,,,,,,no,yes,C10 H10 O2,162.1852,162.0680795652,172.1016279432,162.0680795652,172.1016279432,bmse000655.png,png,,,bmse000655.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000656,13748,1,PubChem,cyanamide,non-polymer,bmse000656,,,,,,,,,,,,,,,InChI=1S/CH2N2/c2-1-3/h2H2,,,,,,,,,,,,,no,no,C H2 N2,42.03998,42.0217980746,43.0251529124,44.015867861,45.0192226988,bmse000656.png,png,,,bmse000656.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000657,13766,1,PubChem,N-cyclohexylsulfamic acid,non-polymer,bmse000657,,,,,,,,,,,,,,,"InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)",,,,,,,,,,,,,no,no,C6 H13 N O3 S,179.23732,179.0616139788,185.0817430056,180.058648872,186.0787778988,bmse000657.png,png,,,bmse000657.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000658,13788,1,PubChem,phenylacetylglycine,non-polymer,bmse000658,,,,,,,,,,,,,,,"InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)",,,,,,,,,,,,,no,yes,C10 H11 N O3,193.19924,193.0738932246,203.1074416026,194.0709281178,204.1044764958,bmse000658.png,png,,,bmse000658.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000659,13811,1,PubChem,2-phenylethanol,non-polymer,bmse000659,,,,,,,,,,,,,,,"InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2",,,,,,,,,,,,,no,yes,C8 H10 O,122.1644,122.0731649431,130.1000036455,122.0731649431,130.1000036455,bmse000659.png,png,,,bmse000659.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000660,13833,1,PubChem,phosphonoacetic acid,non-polymer,bmse000660,,,,,,,,,,,,,,,"InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)",,,,,,,,,,,,,no,no,C2 H5 O5 P,140.031861,139.987459781,141.9941694566,139.987459781,141.9941694566,bmse000660.png,png,,,bmse000660.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000661,13854,1,PubChem,"2,5-dichlorohydroquinone",non-polymer,bmse000661,,,,,,,,,,,,,,,"InChI=1S/C6H4Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,9-10H",,,,,,,,,,,,,no,no,C6 H4 O2 Cl2,179.00076,177.9588347926,183.9789638194,177.9588347926,183.9789638194,bmse000661.png,png,,,bmse000661.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000662,13876,1,PubChem,4-isopropylbenzoic acid,non-polymer,bmse000662,,,,,,,,,,,,,,,"InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)",,,,,,,,,,,,,no,yes,C10 H12 O2,164.20108,164.0837296294,174.1172780074,164.0837296294,174.1172780074,bmse000662.png,png,,,bmse000662.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000663,13899,1,PubChem,cortisone,non-polymer,bmse000663,,,,,,,,,,,,,,,"InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1",,,,,,,,,,,,,no,no,C21 H28 O5,360.44402,360.1936740093,381.2641256031,360.1936740093,381.2641256031,bmse000663.png,png,,,bmse000663.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000664,13922,1,PubChem,erythromycin,non-polymer,bmse000664,,,,,,,,,,,,,,,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29-,30-,31+,32-,34-,35-,36-,37-/m1/s1",,,,,,,,,,,,,no,no,C37 H67 N O13,733.92678,733.4612412432,770.5853702418,734.4582761364,771.582405135,bmse000664.png,png,,,bmse000664.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000665,13943,1,PubChem,trans_dehydroandrosterone,non-polymer,bmse000665,,,,,,,,,,,,,,,"InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1",,,,,,,,,,,,,no,no,C19 H28 O2,288.42442,288.208930143,307.2726720612,288.208930143,307.2726720612,bmse000665.png,png,,,bmse000665.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000666,13964,1,PubChem,carbazole,non-polymer,bmse000666,,,,,,,,,,,,,,,"InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H",,,,,,,,,,,,,no,yes,C12 H9 N,167.20656,167.0734992941,179.1137573477,168.0705341873,180.1107922409,bmse000666.png,png,,,bmse000666.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000667,13985,1,PubChem,alpha_terpineol,non-polymer,bmse000667,,,,,,,,,,,,,,,"InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1",,,,,,,,,,,,,no,no,C10 H18 O,154.24932,154.1357651999,164.1693135779,154.1357651999,164.1693135779,bmse000667.png,png,,,bmse000667.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000668,14006,1,PubChem,benzamide,non-polymer,bmse000668,,,,,,,,,,,,,,,"InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)",,,,,,,,,,,,,no,yes,C7 H7 N O,121.13658,121.052763852,128.0762477166,122.0497987452,129.0732826098,bmse000668.png,png,,,bmse000668.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000669,14027,1,PubChem,corticosterone,non-polymer,bmse000669,,,,,,,,,,,,,,,"InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1",,,,,,,,,,,,,no,no,C21 H30 O4,346.4605,346.2144094514,367.2848610452,346.2144094514,367.2848610452,bmse000669.png,png,,,bmse000669.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000670,14049,1,PubChem,p-hydroxyacetophenone,non-polymer,bmse000670,,,,,,,,,,,,,,,"InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3",,,,,,,,,,,,,no,yes,C8 H8 O2,136.14792,136.052429501,144.0792682034,136.052429501,144.0792682034,bmse000670.png,png,,,bmse000670.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000671,14070,1,PubChem,"2,2-bis(4-chlorophenyl)ethanol",non-polymer,bmse000671,,,,,,,,,,,,,,,"InChI=1S/C14H12Cl2O/c15-12-5-1-10(2-6-12)14(9-17)11-3-7-13(16)8-4-11/h1-8,14,17H,9H2",,,,,,,,,,,,,no,yes,C14 H12 O Cl2,267.15048,266.0265204273,280.0734881565,266.0265204273,280.0734881565,bmse000671.png,png,,,bmse000671.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000672,14092,1,PubChem,"2,4-Dichlorobenzoic acid",non-polymer,bmse000672,,,,,,,,,,,,,,,"InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)",,,,,,,,,,,,,no,yes,C7 H4 O2 Cl2,191.01146,189.9588347926,196.9823186572,189.9588347926,196.9823186572,bmse000672.png,png,,,bmse000672.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000673,14113,1,PubChem,"2,5-dichlorophenol",non-polymer,bmse000673,,,,,,,,,,,,,,,"InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H",,,,,,,,,,,,,no,yes,C6 H4 O Cl2,163.00136,161.9639201705,167.9840491973,161.9639201705,167.9840491973,bmse000673.png,png,,,bmse000673.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000674,14135,1,PubChem,"2,6-dichlorophenol",non-polymer,bmse000674,,,,,,,,,,,,,,,"InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H",,,,,,,,,,,,,no,yes,C6 H4 O Cl2,163.00136,161.9639201705,167.9840491973,161.9639201705,167.9840491973,bmse000674.png,png,,,bmse000674.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000675,14156,1,PubChem,hydrocinnamic acid,non-polymer,bmse000675,,,,,,,,,,,,,,,"InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)",,,,,,,,,,,,,no,yes,C9 H10 O2,150.1745,150.0680795652,159.0982731054,150.0680795652,159.0982731054,bmse000675.png,png,,,bmse000675.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000676,14177,1,PubChem,nitrobenzene,non-polymer,bmse000676,,,,,,,,,,,,,,,InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,,,,,,,,,,,,,no,yes,C6 H5 N O2,123.1094,123.0320284099,129.0521574367,124.0290633031,130.0491923299,bmse000676.png,png,,,bmse000676.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000677,14198,1,PubChem,salicylaldehyde,non-polymer,bmse000677,,,,,,,,,,,,,,,"InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H",,,,,,,,,,,,,no,yes,C7 H6 O2,122.12134,122.0367794368,129.0602633014,122.0367794368,129.0602633014,bmse000677.png,png,,,bmse000677.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000678,14219,1,PubChem,"2,4,6-trichlorophenol",non-polymer,bmse000678,,,,,,,,,,,,,,,"InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H",,,,,,,,,,,,,no,yes,C6 H3 O Cl3,197.44642,195.9249478484,201.9450768752,195.9249478484,201.9450768752,bmse000678.png,png,,,bmse000678.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000679,14240,1,PubChem,2-naphthaldehyde,non-polymer,bmse000679,,,,,,,,,,,,,,,InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H,,,,,,,,,,,,,no,yes,C11 H8 O,156.18062,156.0575148789,167.0944180947,156.0575148789,167.0944180947,bmse000679.png,png,,,bmse000679.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000680,14261,1,PubChem,"3,4-dihydroxyhydrocinnamate",non-polymer,bmse000680,,,,,,,,,,,,,,,"InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)",,,,,,,,,,,,,no,yes,C9 H10 O4,182.1733,182.0579088094,191.0881023496,182.0579088094,191.0881023496,bmse000680.png,png,,,bmse000680.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000681,14283,1,PubChem,4-ethylphenol,non-polymer,bmse000681,,,,,,,,,,,,,,,"InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3",,,,,,,,,,,,,no,yes,C8 H10 O,122.1644,122.0731649431,130.1000036455,122.0731649431,130.1000036455,bmse000681.png,png,,,bmse000681.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000682,14305,1,PubChem,homoveratric acid,non-polymer,bmse000682,,,,,,,,,,,,,,,"InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)",,,,,,,,,,,,,no,yes,C10 H12 O4,196.19988,196.0735588736,206.1071072516,196.0735588736,206.1071072516,bmse000682.png,png,,,bmse000682.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000683,14326,1,PubChem,2-naphthalenemethanol,non-polymer,bmse000683,,,,,,,,,,,,,,,"InChI=1S/C11H10O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8H2",,,,,,,,,,,,,no,yes,C11 H10 O,158.1965,158.0731649431,169.1100681589,158.0731649431,169.1100681589,bmse000683.png,png,,,bmse000683.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000684,14348,1,PubChem,"DL-3,4-dihydroxymandelic acid",non-polymer,bmse000684,,,,,,,,,,,,,,,"InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)/t7-/m1/s1",,,,,,,,,,,,,no,yes,C8 H8 O5,184.14612,184.0371733673,192.0640120697,184.0371733673,192.0640120697,bmse000684.png,png,,,bmse000684.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000685,14369,1,PubChem,indole-3-pyruvic acid,non-polymer,bmse000685,,,,,,,,,,,,,,,"InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)",,,,,,,,,,,,,no,yes,C11 H9 N O3,203.19406,203.0582431604,214.0951463762,204.0552780536,215.0921812694,bmse000685.png,png,,,bmse000685.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000686,14389,1,PubChem,lithocholic acid,non-polymer,bmse000686,,,,,,,,,,,,,,,"InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1",,,,,,,,,,,,,no,no,C24 H40 O3,376.5726,376.2977451503,400.3782612575,376.2977451503,400.3782612575,bmse000686.png,png,,,bmse000686.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000687,14410,1,PubChem,N-(3-indolylacetyl)-L-alanine,non-polymer,bmse000687,,,,,,,,,,,,,,,"InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)/t8-/m0/s1",,,,,,,,,,,,,no,yes,C13 H14 N2 O3,246.26186,246.1004423261,259.1440552175,248.0945121125,261.1381250039,bmse000687.png,png,,,bmse000687.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000688,14431,1,PubChem,"1,4-dihydroxy-2-naphthanoic acid",non-polymer,bmse000688,,,,,,,,,,,,,,,"InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)",,,,,,,,,,,,,no,yes,C11 H8 O4,204.17882,204.0422587452,215.079161961,204.0422587452,215.079161961,bmse000688.png,png,,,bmse000688.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000689,14451,1,PubChem,1-hydroxy-2-naphthoic acid,non-polymer,bmse000689,,,,,,,,,,,,,,,"InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)",,,,,,,,,,,,,no,yes,C11 H8 O3,188.17942,188.0473441231,199.0842473389,188.0473441231,199.0842473389,bmse000689.png,png,,,bmse000689.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000690,14472,1,PubChem,1_naphthalenemethanol,non-polymer,bmse000690,,,,,,,,,,,,,,,"InChI=1S/C11H10O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2",,,,,,,,,,,,,no,yes,C11 H10 O,158.1965,158.0731649431,169.1100681589,158.0731649431,169.1100681589,bmse000690.png,png,,,bmse000690.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000691,14492,1,PubChem,"2,4-dichlorophenol",non-polymer,bmse000691,,,,,,,,,,,,,,,"InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H",,,,,,,,,,,,,no,yes,C6 H4 O Cl2,163.00136,161.9639201705,167.9840491973,161.9639201705,167.9840491973,bmse000691.png,png,,,bmse000691.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000692,14512,1,PubChem,2-amino-3-methoxybenzoic acid,non-polymer,bmse000692,,,,,,,,,,,,,,,"InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)",,,,,,,,,,,,,no,yes,C8 H9 N O3,167.16196,167.0582431604,175.0850818628,168.0552780536,176.082116756,bmse000692.png,png,,,bmse000692.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000693,14532,1,PubChem,2-naphthoic acid,non-polymer,bmse000693,,,,,,,,,,,,,,,"InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)",,,,,,,,,,,,,no,yes,C11 H8 O2,172.18002,172.052429501,183.0893327168,172.052429501,183.0893327168,bmse000693.png,png,,,bmse000693.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000694,14552,1,PubChem,5-methoxy-3-indoleacetic acid,non-polymer,bmse000694,,,,,,,,,,,,,,,"InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)",,,,,,,,,,,,,no,yes,C11 H11 N O3,205.20994,205.0738932246,216.1107964404,206.0709281178,217.1078313336,bmse000694.png,png,,,bmse000694.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000695,14573,1,PubChem,benzylsuccinic acid,non-polymer,bmse000695,,,,,,,,,,,,,,,"InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m0/s1",,,,,,,,,,,,,no,yes,C11 H12 O4,208.21058,208.0735588736,219.1104620894,208.0735588736,219.1104620894,bmse000695.png,png,,,bmse000695.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000696,14595,1,PubChem,indole-3-acetamide,non-polymer,bmse000696,,,,,,,,,,,,,,,"InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)",,,,,,,,,,,,,no,yes,C10 H10 N2 O,174.1992,174.0793129535,184.1128613315,176.0733827399,186.1069311179,bmse000696.png,png,,,bmse000696.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000697,14616,1,PubChem,pentachlorophenol,non-polymer,bmse000697,,,,,,,,,,,,,,,InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H,,,,,,,,,,,,,no,yes,C6 H O Cl5,266.33654,263.8470032042,269.867132231,263.8470032042,269.867132231,bmse000697.png,png,,,bmse000697.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000698,14633,1,PubChem,(S)-(-)-perillic acid,non-polymer,bmse000698,,,,,,,,,,,,,,,"InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/t8-/m1/s1",,,,,,,,,,,,,no,no,C10 H14 O2,166.21696,166.0993796936,176.1329280716,166.0993796936,176.1329280716,bmse000698.png,png,,,bmse000698.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000699,14655,1,PubChem,thiamine monophosphate,non-polymer,bmse000699,,,,,,,,,,,,,,,"InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1",,,,,,,,,,,,,no,yes,C12 H18 N4 O4 P S +,345.334481,345.078637287,357.1188953406,349.0667768598,361.1070349134,bmse000699.png,png,,,bmse000699.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000700,14677,1,PubChem,16-hydroxyhexadecanoic acid,non-polymer,bmse000700,,,,,,,,,,,,,,,"InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)",,,,,,,,,,,,,no,no,C16 H32 O3,272.42348,272.2351448935,288.2888222983,272.2351448935,288.2888222983,bmse000700.png,png,,,bmse000700.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000701,14697,1,PubChem,4-phenylbutyric acid,non-polymer,bmse000701,,,,,,,,,,,,,,,"InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)",,,,,,,,,,,,,no,yes,C10 H12 O2,164.20108,164.0837296294,174.1172780074,164.0837296294,174.1172780074,bmse000701.png,png,,,bmse000701.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000702,14719,1,PubChem,hyodeoxycholic acid,non-polymer,bmse000702,,,,,,,,,,,,,,,"InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20-,21+,23-,24-/m1/s1",,,,,,,,,,,,,no,no,C24 H40 O4,392.572,392.2926597724,416.3731758796,392.2926597724,416.3731758796,bmse000702.png,png,,,bmse000702.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000703,14740,1,PubChem,4-hydroxy-3-methoxymandelic acid,non-polymer,bmse000703,,,,,,,,,,,,,,,"InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m1/s1",,,,,,,,,,,,,no,yes,C9 H10 O5,198.1727,198.0528234315,207.0830169717,198.0528234315,207.0830169717,bmse000703.png,png,,,bmse000703.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000704,14761,1,PubChem,chalcone,non-polymer,bmse000704,,,,,,,,,,,,,,,InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+,,,,,,,,,,,,,no,yes,C15 H12 O,208.25518,208.0888150073,223.1391375743,208.0888150073,223.1391375743,bmse000704.png,png,,,bmse000704.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000705,14782,1,PubChem,cis-aconitic acid,non-polymer,bmse000705,,,,,,,,,,,,,,,"InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-",,,,,,,,,,,,,no,no,C6 H6 O6,174.10824,174.0164379252,180.036566952,174.0164379252,180.036566952,bmse000705.png,png,,,bmse000705.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000706,14803,1,PubChem,L-cysteinesulfinic acid,non-polymer,bmse000706,CSD,,,,,,,,,,,,,,"InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1",,,,,,,,,,,,,no,no,C3 H7 N O4 S,153.15698,153.0095784083,156.0196429217,154.0066133015,157.0166778149,bmse000706.png,png,,,bmse000706.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000707,14824,1,PubChem,N-acetyl-histidine,non-polymer,bmse000707,,,,,,,,,,,,,,,"InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1",,,,,,,,,,,,,no,yes,C8 H11 N3 O3,197.19124,197.080041235,205.1068799374,200.0711459146,208.097984617,bmse000707.png,png,,,bmse000707.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000708,14845,1,PubChem,nicotinuric acid,non-polymer,bmse000708,,,,,,,,,,,,,,,"InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)",,,,,,,,,,,,,no,yes,C8 H8 N2 O3,180.16072,180.0534921335,188.0803308359,182.0475619199,190.0744006223,bmse000708.png,png,,,bmse000708.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000709,14866,1,PubChem,"N,N-dimethylformamide",non-polymer,bmse000709,,,,,,,,,,,,,,,"InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3",,,,,,,,,,,,,no,no,C3 H7 N O,73.09378,73.052763852,76.0628283654,74.0497987452,77.0598632586,bmse000709.png,png,,,bmse000709.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000710,14884,1,,O-acetyl-L-serine,non-polymer,bmse000710,,,,,,,,,,,,,,,"InChI=1S/C5H9NO4.ClH/c1-3(7)10-2-4(6)5(8)9;/h4H,2,6H2,1H3,(H,8,9);1H/t4-;/m0./s1",,,,,,,,,,,,,,,C5 H10 N O4 Cl,183.5902,169.0267615194,174.0435357084,184.0268704178,189.0436446068,bmse000710.png,png,,,bmse000710.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000711,14898,1,PubChem,L-Arginine,non-polymer,bmse000711,,,,,,,,,,,,,,,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",,,,,,,,,,,,,no,no,C6 H14 N4 O2,174.20096,174.1116757144,180.1318047412,178.0998152872,184.119944314,bmse000711.png,png,,,bmse000711.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000712,14918,1,PubChem,"2,3-dideoxycytidine",non-polymer,bmse000712,,,,,,,,,,,,,,,"InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1",,,,,,,,,,,,,no,yes,C9 H13 N3 O3,211.21782,211.0956912992,220.1258848394,214.0867959788,223.116989519,bmse000712.png,png,,,bmse000712.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000713,14938,1,PubChem,2-amino-3-phosphonopropionic acid,non-polymer,bmse000713,,,,,,,,,,,,,,,"InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",,,,,,,,,,,,,no,no,C3 H8 N O5 P,169.073081,169.0140088825,172.0240733959,170.0110437757,173.0211082891,bmse000713.png,png,,,bmse000713.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000714,14958,1,PubChem,2-ethylpiperidine,non-polymer,bmse000714,,,,,,,,,,,,,,,"InChI=1S/C7H15N/c1-2-7-5-3-4-6-8-7/h7-8H,2-6H2,1H3/t7-/m1/s1",,,,,,,,,,,,,no,no,C7 H15 N,113.2007,113.1204494867,120.1439333513,114.1174843799,121.1409682445,bmse000714.png,png,,,bmse000714.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000715,14978,1,PubChem,2-hydroxyphenylacetic acid,non-polymer,bmse000715,,,,,,,,,,,,,,,"InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",,,,,,,,,,,,,no,yes,C8 H8 O3,152.14732,152.0473441231,160.0741828255,152.0473441231,160.0741828255,bmse000715.png,png,,,bmse000715.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000716,14998,1,PubChem,8-anilino-1-naphthalenesulfonic acid,non-polymer,bmse000716,,,,,,,,,,,,,,,"InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)",,,,,,,,,,,,,no,yes,C16 H13 N O3 S,299.34432,299.0616139788,315.1152913836,300.058648872,316.1123262768,bmse000716.png,png,,,bmse000716.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000717,15017,1,PubChem,cetyl-trimethyl-ammonium,non-polymer,bmse000717,16A,,,,,,,,,,,,,,"InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1",,,,,,,,,,,,,no,no,C19 H42 N +,284.54348,284.3317253534,303.3954672716,285.3287602466,304.3925021648,bmse000717.png,png,,,bmse000717.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000718,15035,1,PubChem,"cis-1,3-dichloropropene",non-polymer,bmse000718,,,,,,,,,,,,,,,"InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1-",,,,,,,,,,,,,no,no,C3 H4 Cl2,110.96986,109.9690055484,112.9790700618,109.9690055484,112.9790700618,bmse000718.png,png,,,bmse000718.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000719,15055,1,PubChem,decamethonium,non-polymer,bmse000719,,,,,,,,,,,,,,,"InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2",,,,,,,,,,,,,no,no,C16 H38 N2 +2,258.48632,258.3034992302,274.357176635,260.2975690166,276.3512464214,bmse000719.png,png,,,bmse000719.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000720,15074,1,PubChem,dioctyl sulfosuccinate,non-polymer,bmse000720,,,,,,,,,,,,,,,"InChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)",,,,,,,,,,,,,no,no,C20 H38 O7 S,422.57652,422.2338242645,442.3009210205,422.2338242645,442.3009210205,bmse000720.png,png,,,bmse000720.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000721,15095,1,PubChem,diphenylacetic acid,non-polymer,bmse000721,,,,,,,,,,,,,,,"InChI=1S/C14H12O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,15,16)",,,,,,,,,,,,,no,yes,C14 H12 O2,212.24388,212.0837296294,226.1306973586,212.0837296294,226.1306973586,bmse000721.png,png,,,bmse000721.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000722,15116,1,PubChem,epichlorohydrin,non-polymer,bmse000722,,,,,,,,,,,,,,,"InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/t3-/m1/s1",,,,,,,,,,,,,no,no,C3 H5 O Cl,92.5242,92.0028924926,95.012957006,92.0028924926,95.012957006,bmse000722.png,png,,,bmse000722.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000723,15137,1,PubChem,N-(2-furoyl)glycine methyl ester,non-polymer,bmse000723,,,,,,,,,,,,,,,"InChI=1S/C8H9NO4/c1-12-7(10)5-9-8(11)6-3-2-4-13-6/h2-4H,5H2,1H3,(H,9,11)",,,,,,,,,,,,,no,yes,C8 H9 N O4,183.16136,183.0531577825,191.0799964849,184.0501926757,192.0770313781,bmse000723.png,png,,,bmse000723.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000724,15158,1,PubChem,o-fluoroaniline,non-polymer,bmse000724,,,,,,,,,,,,,,,"InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",,,,,,,,,,,,,no,yes,C6 H6 N F,111.1169432,111.0484273978,117.0685564246,112.045462291,118.0655913178,bmse000724.png,png,,,bmse000724.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000725,15179,1,PubChem,sec-butylbenzene,non-polymer,bmse000725,,,,,,,,,,,,,,,"InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m0/s1",,,,,,,,,,,,,no,yes,C10 H14,134.21816,134.1095504494,144.1430988274,134.1095504494,144.1430988274,bmse000725.png,png,,,bmse000725.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000726,15200,1,PubChem,sulfanilic acid,non-polymer,bmse000726,,,,,,,,,,,,,,,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",,,,,,,,,,,,,no,yes,C6 H7 N O3 S,173.18968,173.0146637862,179.034792813,174.0116986794,180.0318277062,bmse000726.png,png,,,bmse000726.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000727,15221,1,PubChem,"trans-2,3-dimethylacrylic acid",non-polymer,bmse000727,,,,,,,,,,,,,,,"InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+",,,,,,,,,,,,,no,no,C5 H8 O2,100.11582,100.052429501,105.06920369,100.052429501,105.06920369,bmse000727.png,png,,,bmse000727.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000728,15242,1,PubChem,1-amino-1-cyclohexanecarboxylic acid,non-polymer,bmse000728,,,,,,,,,,,,,,,"InChI=1S/C7H13NO2/c8-7(6(9)10)4-2-1-3-5-7/h1-5,8H2,(H,9,10)",,,,,,,,,,,,,no,no,C7 H13 N O2,143.18362,143.0946286667,150.1181125313,144.0916635599,151.1151474245,bmse000728.png,png,,,bmse000728.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000729,15262,1,PubChem,"2,3-difluorobenzyl alcohol",non-polymer,bmse000729,,,,,,,,,,,,,,,"InChI=1S/C7H6F2O/c8-6-3-1-2-5(4-10)7(6)9/h1-3,10H,4H2",,,,,,,,,,,,,no,yes,C7 H6 O F2,144.1187464,144.0386712147,151.0621550793,144.0386712147,151.0621550793,bmse000729.png,png,,,bmse000729.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000730,15283,1,PubChem,"2,2-dimethylsuccinic acid",non-polymer,bmse000730,,,,,,,,,,,,,,,"InChI=1S/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)",,,,,,,,,,,,,no,no,C6 H10 O4,146.1412,146.0579088094,152.0780378362,146.0579088094,152.0780378362,bmse000730.png,png,,,bmse000730.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000731,15303,1,PubChem,3-deazauridine,non-polymer,bmse000731,,,,,,,,,,,,,,,"InChI=1S/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-2,6,8-10,12,15-16H,3-4H2/t6-,8-,9-,10-/m1/s1",,,,,,,,,,,,,no,yes,C10 H13 N O6,243.21332,243.0742871551,253.1078355331,244.0713220483,254.1048704263,bmse000731.png,png,,,bmse000731.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000732,15324,1,PubChem,6-ethylmercaptopurine,non-polymer,bmse000732,,,,,,,,,,,,,,,"InChI=1S/C7H8N4S/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11)",,,,,,,,,,,,,no,yes,C7 H8 N4 S,180.23022,180.0469669676,187.0704508322,184.0351065404,191.058590405,bmse000732.png,png,,,bmse000732.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000733,15346,1,PubChem,apocholic acid,non-polymer,bmse000733,,,,,,,,,,,,,,,"InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-16,18,20-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,18-,20+,21+,23+,24-/m1/s1",,,,,,,,,,,,,no,no,C24 H38 O4,390.55612,390.2770097082,414.3575258154,390.2770097082,414.3575258154,bmse000733.png,png,,,bmse000733.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000734,15367,1,PubChem,bis(2-butoxyethyl)phthalate,non-polymer,bmse000734,,,,,,,,,,,,,,,"InChI=1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3",,,,,,,,,,,,,no,yes,C20 H30 O6,366.4486,366.2042386956,386.2713354516,366.2042386956,386.2713354516,bmse000734.png,png,,,bmse000734.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000735,15388,1,PubChem,digoxigenin,non-polymer,bmse000735,DOG,,,,,,,,,,,,,,"InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1",,,,,,,,,,,,,no,no,C23 H34 O5,390.51306,390.2406242019,413.3177854713,390.2406242019,413.3177854713,bmse000735.png,png,,,bmse000735.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000736,15410,1,PubChem,3-methylphenylacetate,non-polymer,bmse000736,,,,,,,,,,,,,,,"InChI=1S/C9H10O2/c1-7-4-3-5-9(6-7)11-8(2)10/h3-6H,1-2H3",,,,,,,,,,,,,no,yes,C9 H10 O2,150.1745,150.0680795652,159.0982731054,150.0680795652,159.0982731054,bmse000736.png,png,,,bmse000736.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000737,15424,1,PubChem,myristic acid,non-polymer,bmse000737,,,,,,,,,,,,,,,"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",,,,,,,,,,,,,no,no,C14 H28 O2,228.37092,228.208930143,242.2558978722,228.208930143,242.2558978722,bmse000737.png,png,,,bmse000737.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000738,15444,1,PubChem,N-methylurea,non-polymer,bmse000738,,,,,,,,,,,,,,,"InChI=1S/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5)",,,,,,,,,,,,,no,no,C2 H6 N2 O,74.08184,74.0480128251,76.0547225007,76.0420826115,78.0487922871,bmse000738.png,png,,,bmse000738.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000739,15463,1,PubChem,p-fluorobenzoic acid,non-polymer,bmse000739,,,,,,,,,,,,,,,"InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",,,,,,,,,,,,,no,yes,C7 H5 O2 F,140.1118032,140.0273576047,147.0508414693,140.0273576047,147.0508414693,bmse000739.png,png,,,bmse000739.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000840,17177,1,,rhodanine,non-polymer,bmse000840,,,,,,,,,,,,,,,"InChI=1S/C3H3NOS2/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)",,,,,,,,,,,,,no,yes,C3 H3 N O S2,133.19202,132.9656051036,135.975669617,133.9626399968,136.9727045102,bmse000840.png,png,,,bmse000840.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000740,15483,1,PubChem,D-pinitol,non-polymer,bmse000740,,,,,,,,,,,,,,,"InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5+,6-,7-",,,,,,,,,,,,,no,no,C7 H14 O6,194.18246,194.079038182,201.1025220466,194.079038182,201.1025220466,bmse000740.png,png,,,bmse000740.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000741,15505,1,PubChem,N-methyl-L-aspartic acid,non-polymer,bmse000741,,,,,,,,,,,,,,,"InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",,,,,,,,,,,,,no,no,C5 H9 N O4,147.12926,147.0531577825,152.0699319715,148.0501926757,153.0669668647,bmse000741.png,png,,,bmse000741.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000742,15526,1,PubChem,phenoxyacetic acid,non-polymer,bmse000742,,,,,,,,,,,,,,,"InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",,,,,,,,,,,,,no,yes,C8 H8 O3,152.14732,152.0473441231,160.0741828255,152.0473441231,160.0741828255,bmse000742.png,png,,,bmse000742.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000743,15547,1,PubChem,phenylglyoxylic acid,non-polymer,bmse000743,,,,,,,,,,,,,,,"InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)",,,,,,,,,,,,,no,yes,C8 H6 O3,150.13144,150.0316940589,158.0585327613,150.0316940589,158.0585327613,bmse000743.png,png,,,bmse000743.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000744,15569,1,PubChem,Histamine,non-polymer,bmse000744,,,,,,,,,,,,,,,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",,,,,,,,,,,,,no,yes,C5 H9 N3,111.14506,111.0796473045,116.0964214935,114.0707519841,119.0875261731,bmse000744.png,png,,,bmse000744.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000745,15589,1,PubChem,Homoarginine,non-polymer,bmse000745,,,,,,,,,,,,,,,"InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1",,,,,,,,,,,,,no,no,C7 H16 N4 O2,188.22754,188.1273257786,195.1508096432,192.1154653514,199.138949216,bmse000745.png,png,,,bmse000745.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000746,15609,1,PubChem,Mesaconic acid,non-polymer,bmse000746,,,,,,,,,,,,,,,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+",,,,,,,,,,,,,no,no,C5 H6 O4,130.09874,130.026608681,135.04338287,130.026608681,135.04338287,bmse000746.png,png,,,bmse000746.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000747,15627,1,,Metrizamide,non-polymer,bmse000747,,,,,,,,,,,,,,,"InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7-,13-,15-,16-,18+/m1/s1",,,,,,,,,,,,,,,C18 H22 N3 O8 I3,789.09599,746.844871683,764.9052587634,791.8451983782,809.9055854586,bmse000747.png,png,,,bmse000747.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000748,15641,1,PubChem,Parabanic acid,non-polymer,bmse000748,,,,,,,,,,,,,,,"InChI=1S/C3H2N2O3/c6-1-2(7)5-3(8)4-1/h(H2,4,5,6,7,8)",,,,,,,,,,,,,no,yes,C3 H2 N2 O3,114.05958,114.0065419409,117.0166064543,116.0006117273,119.0106762407,bmse000748.png,png,,,bmse000748.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000749,15657,1,PubChem,21-Hydroxypregnenolone,non-polymer,bmse000749,,,,,,,,,,,,,,,"InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3/t14-,15-,16+,17-,18+,20-,21+/m1/s1",,,,,,,,,,,,,no,no,C21 H32 O3,332.47698,332.2351448935,353.3055964873,332.2351448935,353.3055964873,bmse000749.png,png,,,bmse000749.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000750,15677,1,PubChem,2-Hydroxyethyl salicylate,non-polymer,bmse000750,,,,,,,,,,,,,,,"InChI=1S/C9H10O4/c10-5-6-13-9(12)7-3-1-2-4-8(7)11/h1-4,10-11H,5-6H2",,,,,,,,,,,,,no,yes,C9 H10 O4,182.1733,182.0579088094,191.0881023496,182.0579088094,191.0881023496,bmse000750.png,png,,,bmse000750.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000751,15697,1,PubChem,khellin,non-polymer,bmse000751,,,,,,,,,,,,,,,"InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3",,,,,,,,,,,,,no,no,C14 H12 O5,260.24208,260.0684734957,274.1154412249,260.0684734957,274.1154412249,bmse000751.png,png,,,bmse000751.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000752,15718,1,PubChem,Phenylmethanesulfonyl fluoride,non-polymer,bmse000752,,,,,,,,,,,,,,,"InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2",,,,,,,,,,,,,no,yes,C7 H7 O2 F S,174.1926832,174.0150783589,181.0385622235,174.0150783589,181.0385622235,bmse000752.png,png,,,bmse000752.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000753,15738,1,PubChem,Polyoxyethylene 23 lauryl ether,non-polymer,bmse000753,,,,,,,,,,,,,,,"InChI=1S/C14H30O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h15H,2-14H2,1H3",,,,,,,,,,,,,no,no,C14 H30 O2,230.3868,230.2245802072,244.2715479364,230.2245802072,244.2715479364,bmse000753.png,png,,,bmse000753.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000754,15756,1,PubChem,Precocene 1,non-polymer,bmse000754,,,,,,,,,,,,,,,"InChI=1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3",,,,,,,,,,,,,no,yes,C12 H14 O2,190.23836,190.0993796936,202.1396377472,190.0993796936,202.1396377472,bmse000754.png,png,,,bmse000754.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000755,15777,1,PubChem,Procyclidine,non-polymer,bmse000755,,,,,,,,,,,,,,,"InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2/t19-/m1/s1",,,,,,,,,,,,,no,yes,C19 H29 N O,287.43966,287.2249145582,306.2886564764,288.2219494514,307.2856913696,bmse000755.png,png,,,bmse000755.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000756,15797,1,PubChem,3-Nitrofluoranthene,non-polymer,bmse000756,,,,,,,,,,,,,,,InChI=1S/C16H9NO2/c18-17(19)15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H,,,,,,,,,,,,,no,yes,C16 H9 N O2,247.24816,247.0633285383,263.1170059431,248.0603634315,264.1140408363,bmse000756.png,png,,,bmse000756.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000757,15817,1,PubChem,serotonin,non-polymer,bmse000757,,,,,,,,,,,,,,,"InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2",,,,,,,,,,,,,no,yes,C10 H12 N2 O,176.21508,176.0949630177,186.1285113957,178.0890328041,188.1225811821,bmse000757.png,png,,,bmse000757.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000758,15838,1,PubChem,5-Methoxypsoralen,non-polymer,bmse000758,,,,,,,,,,,,,,,"InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3",,,,,,,,,,,,,no,yes,C12 H8 O4,216.18952,216.0422587452,228.0825167988,216.0422587452,228.0825167988,bmse000758.png,png,,,bmse000758.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000759,15859,1,PubChem,5-methyluridine,non-polymer,bmse000759,,,,,,,,,,,,,,,"InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1",,,,,,,,,,,,,no,yes,C10 H14 N2 O6,258.22796,258.0851861924,268.1187345704,260.0792559788,270.1128043568,bmse000759.png,png,,,bmse000759.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000760,15878,1,,Homoarginine,non-polymer,bmse000760,,,,,,,,,,,,,,,"InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1",,,,,,,,,,,,,,,C7 H16 N4 O2,188.22754,132.1150297578,139.1385136224,192.1154653514,199.138949216,bmse000760.png,png,,,bmse000760.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000761,15890,1,,Mesaconic acid,non-polymer,bmse000761,,,,,,,,,,,,,,,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+",,,,,,,,,,,,,,,C5 H6 O4,130.09874,130.026608681,135.04338287,130.026608681,135.04338287,bmse000761.png,png,,,bmse000761.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000762,15903,1,PubChem,neostigmine,non-polymer,bmse000762,,,,,,,,,,,,,,,"InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1",,,,,,,,,,,,,no,yes,C12 H19 N2 O2 +,223.29146,223.1446528645,235.1849109181,225.1387226509,237.1789807045,bmse000762.png,png,,,bmse000762.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000791,16379,1,PubChem,D-(+)-Glucose - supplemental proton data,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1",,,,,,,,,,,,,no,no,C6 H12 O6,180.1558800000,180.063388118,186.083517145,180.063388118,186.083517145,bmse000791.png,png,,,bmse000791.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000763,15924,1,PubChem,nonactin,non-polymer,bmse000763,,,,,,,,,,,,,,,"InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-",,,,,,,,,,,,,no,no,C40 H64 O12,736.92896,736.4397775196,776.5739710316,736.4397775196,776.5739710316,bmse000763.png,png,,,bmse000763.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000764,15945,1,PubChem,Nonadecane,non-polymer,bmse000764,,,,,,,,,,,,,,,"InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3",,,,,,,,,,,,,no,no,C19 H40,268.5209,268.313001284,287.3767432022,268.313001284,287.3767432022,bmse000764.png,png,,,bmse000764.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000765,15964,1,PubChem,octamethylcyclotetrasiloxane,non-polymer,bmse000765,,,,,,,,,,,,,,,"InChI=1S/C8H24O4Si4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1-8H3",,,,,,,,,,,,,no,no,C8 H24 O4 Si4,296.61576,296.0751653896,304.102004092,296.0751653896,304.102004092,bmse000765.png,png,,,bmse000765.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000766,15983,1,PubChem,orthanilic acid,non-polymer,bmse000766,,,,,,,,,,,,,,,"InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",,,,,,,,,,,,,no,yes,C6 H7 N O3 S,173.18968,173.0146637862,179.034792813,174.0116986794,180.0318277062,bmse000766.png,png,,,bmse000766.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000767,16001,1,,Propiolic acid,non-polymer,bmse000767,,,,,,,,,,,,,,,"InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)",,,,,,,,,,,,,no,no,C3 H2 O2,70.04678,70.0054793084,73.0155438218,70.0054793084,73.0155438218,bmse000767.png,png,,,bmse000767.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000768,16014,1,PubChem,saligenin,non-polymer,bmse000768,,,,,,,,,,,,,,,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2",,,,,,,,,,,,,no,yes,C7 H8 O2,124.13722,124.052429501,131.0759133656,124.052429501,131.0759133656,bmse000768.png,png,,,bmse000768.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000769,16035,1,PubChem,alpha-Lipoamide,non-polymer,bmse000769,,,,,,,,,,,,,,,"InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)/t7-/m0/s1",,,,,,,,,,,,,no,no,C8 H15 N O S2,205.3408,205.0595054888,213.0863441912,206.056540382,214.0833790844,bmse000769.png,png,,,bmse000769.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000770,16054,1,PubChem,Phenyl beta-D-glucoside,non-polymer,bmse000770,,,,,,,,,,,,,,,"InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12-/m1/s1",,,,,,,,,,,,,no,yes,C12 H16 O6,256.25184,256.0946882462,268.1349462998,256.0946882462,268.1349462998,bmse000770.png,png,,,bmse000770.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000771,16073,1,PubChem,Pyromellitic acid,non-polymer,bmse000771,,,,,,,,,,,,,,,"InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",,,,,,,,,,,,,no,yes,C10 H6 O8,254.14984,254.0062671694,264.0398155474,254.0062671694,264.0398155474,bmse000771.png,png,,,bmse000771.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000772,16092,1,PubChem,Salicylhydroxamic Acid,non-polymer,bmse000772,,,,,,,,,,,,,,,"InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)",,,,,,,,,,,,,no,yes,C7 H7 N O3,153.13538,153.0425930962,160.0660769608,154.0396279894,161.063111854,bmse000772.png,png,,,bmse000772.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000773,16111,1,PubChem,triethylenetetramine,non-polymer,bmse000773,,,,,,,,,,,,,,,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",,,,,,,,,,,,,no,no,C6 H18 N4,146.23392,146.1531465986,152.1732756254,150.1412861714,156.1614151982,bmse000773.png,png,,,bmse000773.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000774,16129,1,PubChem,Trimethyl Phosphate,non-polymer,bmse000774,,,,,,,,,,,,,,,"InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3",,,,,,,,,,,,,no,no,C3 H9 O4 P,140.074921,140.0238452873,143.0339098007,140.0238452873,143.0339098007,bmse000774.png,png,,,bmse000774.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000775,16147,1,PubChem,3-Methoxybenzamide,non-polymer,bmse000775,,,,,,,,,,,,,,,"InChI=1S/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10)",,,,,,,,,,,,,no,yes,C8 H9 N O2,151.16256,151.0633285383,159.0901672407,152.0603634315,160.0872021339,bmse000775.png,png,,,bmse000775.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000776,16167,1,PubChem,L-Anserine,non-polymer,bmse000776,,,,,,,,,,,,,,,"InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1",,,,,,,,,,,,,no,yes,C10 H16 N4 O3,240.25904,240.1222404007,250.1557887787,244.1103799735,254.1439283515,bmse000776.png,png,,,bmse000776.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000777,16188,1,PubChem,Tributyl Phosphate,non-polymer,bmse000777,,,,,,,,,,,,,,,"InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3",,,,,,,,,,,,,no,no,C12 H27 O4 P,266.314141,266.1646958651,278.2049539187,266.1646958651,278.2049539187,bmse000777.png,png,,,bmse000777.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000778,16207,1,PubChem,gamma-terpinene,non-polymer,bmse000778,,,,,,,,,,,,,,,"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3",,,,,,,,,,,,,no,no,C10 H16,136.23404,136.1252005136,146.1587488916,136.1252005136,146.1587488916,bmse000778.png,png,,,bmse000778.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000779,16227,1,PubChem,Metoclopramide,non-polymer,bmse000779,,,,,,,,,,,,,,,"InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)",,,,,,,,,,,,,no,yes,C14 H22 N3 O2 Cl,299.79638,299.140054676,313.1870224052,302.1311593556,316.1781270848,bmse000779.png,png,,,bmse000779.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000780,16246,1,PubChem,Tetramethylammonium,non-polymer,bmse000780,,,,,,,,,,,,,,,"InChI=1S/C4H12N/c1-5(2,3)4/h1-4H3/q+1",,,,,,,,,,,,,no,no,C4 H12 N +,74.14478,74.0969743904,78.1103937416,75.0940092836,79.1074286348,bmse000780.png,png,,,bmse000780.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000781,16264,1,PubChem,thioacetamide,non-polymer,bmse000781,,,,,,,,,,,,,,,"InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)",,,,,,,,,,,,,no,no,C2 H5 N S,75.1328,75.0142698557,77.0209795313,76.0113047489,78.0180144245,bmse000781.png,png,,,bmse000781.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000786,16282,1,PubChem,cacodylic acid,non-polymer,bmse000786,CAD,,,,,,,,,,,,,,"InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)",,,,,,,,,,,,,no,no,C2 H7 O2 As,137.99738,137.9662008689,139.9729105445,137.9662008689,139.9729105445,bmse000786.png,png,,,bmse000786.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000787,16303,1,PubChem,MES,non-polymer,bmse000787,MES,,,,,,,,,,,,,,"InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)",,,,,,,,,,,,,no,no,C6 H13 N O4 S,195.23672,195.0565286009,201.0766576277,196.0535634941,202.0736925209,bmse000787.png,png,,,bmse000787.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000788,16324,1,PubChem,MOPS,non-polymer,bmse000788,MPO,,,,,,,,,,,,,,"InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)",,,,,,,,,,,,,no,no,C7 H15 N O4 S,209.2633,209.0721786651,216.0956625297,210.0692135583,217.0926974229,bmse000788.png,png,,,bmse000788.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000789,16345,1,PubChem,Creatinine - supplemental proton data,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",,,,,,,,,,,,,no,no,C4 H7 N3 O,113.1178800000,113.058911862,117.072331214,116.050016542,120.0634358932,bmse000789.png,png,,,bmse000789.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000790,16362,1,PubChem,Imidazole - supplemental proton data,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",,,,,,,,,,,,,no,yes,C3 H4 N2,68.0772600000,68.0374481388,71.0475126522,70.0315179252,73.0415824386,bmse000790.png,png,,,bmse000790.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000792,16396,1,PubChem,HEPES - supplemental proton data,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)",,,,,,,,,,,,,no,no,C8 H18 N2 O4 S,238.3045200000,238.098727767,246.125566469,240.092797553,248.1196362554,bmse000792.png,png,,,bmse000792.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000793,16411,1,PubChem,"1,4-D-xylobiose",non-polymer,bmse000793,,,,,,,,,,,,,,,"InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+/m1/s1",,,,,,,,,,,,,no,no,C10 H18 O9,282.24452,282.0950821767,292.1286305547,282.0950821767,292.1286305547,bmse000793.png,png,,,bmse000793.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000794,16430,1,PubChem,3-carboxypropyl-trimethyl-ammonium,non-polymer,bmse000794,,,,,,,,,,,,,,,"InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1",,,,,,,,,,,,,no,no,C7 H16 N O2 +,146.20744,146.118103763,153.1415876276,147.1151386562,154.1386225208,bmse000794.png,png,,,bmse000794.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000795,16448,1,PubChem,DSS,non-polymer,bmse000795,,,,,,,,,,,,,,,"InChI=1S/C6H16O3SSi.Na/c1-11(2,3)6-4-5-10(7,8)9;/h4-6H2,1-3H3,(H,7,8,9);/q;+1/p-1",,,,,,,,,,,,,no,no,C6 H15 O3 Na Si S,218.32177,218.0408862405,224.0610152673,218.0408862405,224.0610152673,bmse000795.png,png,,,bmse000795.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000796,16466,1,PubChem,"1,3-Diaminopropane",non-polymer,,,,,,,,,,,,,,,,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,,,,,,,,,,,,,no,no,C3 H10 N2,74.1249000000,74.0843983314,77.0944628448,76.0784681178,79.0885326312,bmse000796.png,png,,,bmse000796.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000797,16480,1,PubChem,D-(+)-Glucose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1",,,,,,,,,,,,,no,no,C6 H12 O6,180.1558800000,180.063388118,186.083517145,180.063388118,186.083517145,bmse000797.png,png,,,bmse000797.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000798,16494,1,PubChem,D-(+)-Maltose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1",,,,,,,,,,,,,no,no,C12 H22 O11,342.2964800000,342.116211549,354.156469603,342.116211549,354.156469603,bmse000798.png,png,,,bmse000798.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000799,16508,1,PubChem,D-Psicose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m1/s1",,,,,,,,,,,,,no,no,C6 H12 O6,180.1558800000,180.063388118,186.083517145,180.063388118,186.083517145,bmse000799.png,png,,,bmse000799.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000800,16522,1,PubChem,L-Citrulline,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1",,,,,,,,,,,,,no,no,C6 H13 N3 O3,175.1857200000,175.095691299,181.115820326,178.086795979,184.1069250056,bmse000800.png,png,,,bmse000800.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000801,16536,1,PubChem,alpha-Ketoglutaric acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)",,,,,,,,,,,,,no,no,C5 H6 O5,146.0981400000,146.021523303,151.038297492,146.021523303,151.038297492,bmse000801.png,png,,,bmse000801.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000802,16550,1,PubChem,L-(-) Arabitol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1",,,,,,,,,,,,,no,no,C5 H12 O5,152.1457800000,152.068473496,157.085247685,152.068473496,157.085247685,bmse000802.png,png,,,bmse000802.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000803,16564,1,PubChem,D-Sorbitol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1",,,,,,,,,,,,,no,no,C6 H14 O6,182.1717600000,182.079038182,188.099167209,182.079038182,188.099167209,bmse000803.png,png,,,bmse000803.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000804,16578,1,PubChem,Sucrose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",,,,,,,,,,,,,no,no,C12 H22 O11,342.2964800000,342.116211549,354.156469603,342.116211549,354.156469603,bmse000804.png,png,,,bmse000804.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000805,16592,1,PubChem,Taurine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",,,,,,,,,,,,,no,no,C2 H7 N O3 S,125.1468800000,125.014663786,127.021373462,126.011698679,128.018408355,bmse000805.png,png,,,bmse000805.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000806,16606,1,PubChem,"L(-)-Glutathione, oxidized",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1",,,,,,,,,,,,,no,no,C20 H32 N6 O12 S2,612.6310800000,612.151961904,632.21905866,618.134171263,638.2012680188,bmse000806.png,png,,,bmse000806.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000807,16620,1,PubChem,Glycerol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2",,,,,,,,,,,,,no,no,C3 H8 O3,92.0938200000,92.0473441231,95.0574086365,92.0473441231,95.0574086365,bmse000807.png,png,,,bmse000807.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000808,16634,1,PubChem,D-Allose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1",,,,,,,,,,,,,no,no,C6 H12 O6,180.1558800000,180.063388118,186.083517145,180.063388118,186.083517145,bmse000808.png,png,,,bmse000808.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000809,16648,1,PubChem,L-Serine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",,,,,,,,,,,,,no,no,C3 H7 N O3,105.0925800000,105.042593096,108.05265761,106.039627989,109.0496925028,bmse000809.png,png,,,bmse000809.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000810,16662,1,PubChem,L-Threonine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",,,,,,,,,,,,,no,no,C4 H9 N O3,119.1191600000,119.05824316,123.071662512,120.055278054,124.0686974048,bmse000810.png,png,,,bmse000810.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000811,16676,1,PubChem,L-Valine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",,,,,,,,,,,,,no,no,C5 H11 N O2,117.1463400000,117.078978603,122.095752792,118.076013496,123.0927876847,bmse000811.png,png,,,bmse000811.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000812,16690,1,PubChem,Agmatine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)",,,,,,,,,,,,,no,no,C5 H14 N4,130.1914600000,130.12184647,135.138620659,134.109986043,139.126760232,bmse000812.png,png,,,bmse000812.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000813,16704,1,PubChem,Lactose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1",,,,,,,,,,,,,no,no,C12 H22 O11,342.2964800000,342.116211549,354.156469603,342.116211549,354.156469603,bmse000813.png,png,,,bmse000813.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000814,16718,1,PubChem,"Putrescine (1,4 diaminobutane)",non-polymer,,,,,,,,,,,,,,,,InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,,,,,,,,,,,,,no,no,C4 H12 N2,88.1514800000,88.1000483956,92.1134677468,90.094118182,94.1075375332,bmse000814.png,png,,,bmse000814.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000815,16732,1,PubChem,D-Trehalose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",,,,,,,,,,,,,no,no,C12 H22 O11,342.2964800000,342.116211549,354.156469603,342.116211549,354.156469603,bmse000815.png,png,,,bmse000815.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000816,16746,1,PubChem,Uridine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",,,,,,,,,,,,,no,yes,C9 H12 N2 O6,244.2013800000,244.069536128,253.099729668,246.063605915,255.0937994548,bmse000816.png,png,,,bmse000816.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000817,16760,1,PubChem,Acetic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",,,,,,,,,,,,,no,no,C2 H4 O2,60.0519600000,60.0211293726,62.0278390482,60.0211293726,62.0278390482,bmse000817.png,png,,,bmse000817.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000818,16774,1,PubChem,L-(+) Lactic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1",,,,,,,,,,,,,no,no,C3 H6 O3,90.0779400000,90.0316940589,93.0417585723,90.0316940589,93.0417585723,bmse000818.png,png,,,bmse000818.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000819,16788,1,PubChem,Isethionic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)",,,,,,,,,,,,,no,no,C2 H6 O4 S,126.1316400000,125.998679371,128.005389047,125.998679371,128.005389047,bmse000819.png,png,,,bmse000819.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000820,16802,1,PubChem,gamma-Aminobutyric acid,non-polymer,bmse000340,,,,,,,,,,,,,,,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",,,,,,,,,,,,,no,no,C4 H9 N O2,103.11976,103.0633285383,107.0767478895,104.0603634315,108.0737827827,bmse000820.png,png,,,bmse000820.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000821,16816,1,PubChem,R-(+)-2-Pyrrolidinone-5-carboxylate,non-polymer,bmse000483,,,,,,,,,,,,,,,"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1",,,,,,,,,,,,,no,no,C5 H7 N O3,129.11398,129.0425930962,134.0593672852,130.0396279894,135.0564021784,bmse000821.png,png,,,bmse000821.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000822,16830,1,PubChem,cacodylic acid,non-polymer,bmse000786,CAD,,,,,,,,,,,,,,"InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)",,,,,,,,,,,,,no,no,C2 H7 O2 As,137.99738,137.9662008689,139.9729105445,137.9662008689,139.9729105445,bmse000822.png,png,,,bmse000822.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000823,16844,1,PubChem,"1,4-D-xylobiose",non-polymer,bmse000793,,,,,,,,,,,,,,,"InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+/m1/s1",,,,,,,,,,,,,no,no,C10 H18 O9,282.24452,282.0950821767,292.1286305547,282.0950821767,292.1286305547,bmse000823.png,png,,,bmse000823.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000824,16858,1,,2'-Deoxyguanosine 5'-monophosphate,non-polymer,bmse000824,,,,,,,,,,,,,,,"InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1",,,,,,,,,,,,,no,yes,C10 H14 N5 O7 P,347.221221,347.0630843401,357.0966327181,352.0482588061,362.0818071841,bmse000824.png,png,,,bmse000824.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000825,16884,1,,acetamide,non-polymer,bmse000825,,,,,,,,,,,,,,,"InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)",,,,,,,,,,,,,no,no,C2 H5 N O,59.0672,59.0371137878,61.0438234634,60.034148681,62.0408583566,bmse000825.png,png,,,bmse000825.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000826,16902,1,,acetonitrile,non-polymer,bmse000826,,,,,,,,,,,,,,,InChI=1S/C2H3N/c1-2-3/h1H3,,,,,,,,,,,,,no,no,C2 H3 N,41.05192,41.0265491015,43.0332587771,42.0235839947,44.0302936703,bmse000826.png,png,,,bmse000826.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000827,16920,1,,DL-2-Aminocaprylic acid,non-polymer,bmse000827,,,,,,,,,,,,,,,"InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/t7-/m1/s1",,,,,,,,,,,,,no,no,C8 H17 N O2,159.22608,159.1259287951,167.1527674975,160.1229636883,168.1498023907,bmse000827.png,png,,,bmse000827.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000828,16939,1,,DL-3-Aminoisobutyric acid,non-polymer,bmse000828,,,,,,,,,,,,,,,"InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1",,,,,,,,,,,,,no,no,C4 H9 N O2,103.11976,103.0633285383,107.0767478895,104.0603634315,108.0737827827,bmse000828.png,png,,,bmse000828.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000829,16958,1,,IPTG,non-polymer,bmse000829,,,,,,,,,,,,,,,"InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6-,7+,8+,9-/m0/s1",,,,,,,,,,,,,no,no,C9 H18 O5 S,238.30122,238.0874943783,247.1176879185,238.0874943783,247.1176879185,bmse000829.png,png,,,bmse000829.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000830,16978,1,,N-alpha-Acetyl-L-lysine,non-polymer,bmse000830,,,,,,,,,,,,,,,"InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1",,,,,,,,,,,,,no,no,C8 H16 N2 O3,188.22424,188.1160923903,196.1429310927,190.1101621767,198.1370008791,bmse000830.png,png,,,bmse000830.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000831,16998,1,,"1,2,4-Benzenetriol",non-polymer,bmse000831,,,,,,,,,,,,,,,"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H",,,,,,,,,,,,,no,yes,C6 H6 O3,126.11004,126.0316940589,132.0518230857,126.0316940589,132.0518230857,bmse000831.png,png,,,bmse000831.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000832,17018,1,,beta-carotene,non-polymer,bmse000832,,,,,,,,,,,,,,,"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+",,,,,,,,,,,,,no,no,C40 H56,536.87264,536.4382017976,576.5723953096,536.4382017976,576.5723953096,bmse000832.png,png,,,bmse000832.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000833,17037,1,,deoxycholic acid,non-polymer,bmse000833,,,,,,,,,,,,,,,"InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1",,,,,,,,,,,,,no,no,C24 H40 O4,392.572,392.2926597724,416.3731758796,392.2926597724,416.3731758796,bmse000833.png,png,,,bmse000833.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000834,17058,1,,p-xylene,non-polymer,bmse000834,,,,,,,,,,,,,,,"InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3",,,,,,,,,,,,,no,yes,C8 H10,106.165,106.078250321,114.1050890234,106.078250321,114.1050890234,bmse000834.png,png,,,bmse000834.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000835,17077,1,,Atrazine,non-polymer,bmse000835,,,,,,,,,,,,,,,"InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)",,,,,,,,,,,,,no,yes,C8 H14 N5 Cl,215.68326,215.0937731854,223.1206118878,220.0789476514,228.1057863538,bmse000835.png,png,,,bmse000835.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000836,17099,1,,Iodoquinol,non-polymer,bmse000836,,,,,,,,,,,,,,,"InChI=1S/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",,,,,,,,,,,,,no,yes,C9 H5 N O I2,396.95104,396.8460497878,405.876243328,397.843084681,406.8732782212,bmse000836.png,png,,,bmse000836.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000837,17116,1,,"cis-1,2-Cyclohexanediol",non-polymer,bmse000837,,,,,,,,,,,,,,,"InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6+",,,,,,,,,,,,,no,no,C6 H12 O2,116.15828,116.0837296294,122.1038586562,116.0837296294,122.1038586562,bmse000837.png,png,,,bmse000837.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000838,17135,1,,N-(3-Indolylacetyl)-DL-aspartic acid,non-polymer,bmse000838,,,,,,,,,,,,,,,"InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m1/s1",,,,,,,,,,,,,no,yes,C14 H14 N2 O5,290.27136,290.0902715703,304.1372392995,292.0843413567,306.1313090859,bmse000838.png,png,,,bmse000838.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000839,17155,1,,(+)-Pulegone,non-polymer,bmse000839,,,,,,,,,,,,,,,"InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1",,,,,,,,,,,,,no,no,C10 H16 O,152.23344,152.1201151357,162.1536635137,152.1201151357,162.1536635137,bmse000839.png,png,,,bmse000839.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000841,17195,1,,"1,2,4-Trichlorobenzene",non-polymer,bmse000841,,,,,,,,,,,,,,,InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H,,,,,,,,,,,,,no,yes,C6 H3 Cl3,181.44702,179.9300332263,185.9501622531,179.9300332263,185.9501622531,bmse000841.png,png,,,bmse000841.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000842,17214,1,,3-Furoic acid,non-polymer,bmse000842,,,,,,,,,,,,,,,"InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)",,,,,,,,,,,,,no,yes,C5 H4 O3,112.08346,112.0160439947,117.0328181837,112.0160439947,117.0328181837,bmse000842.png,png,,,bmse000842.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000843,17233,1,,3-Methylsalicylaldehyde,non-polymer,bmse000843,,,,,,,,,,,,,,,"InChI=1S/C8H8O2/c1-6-3-2-4-7(5-9)8(6)10/h2-5,10H,1H3",,,,,,,,,,,,,no,yes,C8 H8 O2,136.14792,136.052429501,144.0792682034,136.052429501,144.0792682034,bmse000843.png,png,,,bmse000843.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000844,17253,1,,Isoprene,non-polymer,bmse000844,,,,,,,,,,,,,,,"InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",,,,,,,,,,,,,no,no,C5 H8,68.11702,68.0626002568,73.0793744458,68.0626002568,73.0793744458,bmse000844.png,png,,,bmse000844.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000845,17273,1,,"4,4'-DDD",non-polymer,bmse000845,,,,,,,,,,,,,,,"InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H",,,,,,,,,,,,,no,yes,C14 H10 Cl4,320.0412,317.953661161,332.0006288902,317.953661161,332.0006288902,bmse000845.png,png,,,bmse000845.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000846,17293,1,,Phthalic acid diethyl ester,non-polymer,bmse000846,,,,,,,,,,,,,,,"InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3",,,,,,,,,,,,,no,yes,C12 H14 O4,222.23716,222.0892089378,234.1294669914,222.0892089378,234.1294669914,bmse000846.png,png,,,bmse000846.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000847,17315,1,,undecanedioic acid,non-polymer,bmse000847,,,,,,,,,,,,,,,"InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15)",,,,,,,,,,,,,no,no,C11 H20 O4,216.2741,216.1361591304,227.1730623462,216.1361591304,227.1730623462,bmse000847.png,png,,,bmse000847.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000848,17333,1,,2-Thiophenecarboxylic acid,non-polymer,bmse000848,,,,,,,,,,,,,,,"InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",,,,,,,,,,,,,no,yes,C5 H4 O2 S,128.14906,127.9932000626,133.0099742516,127.9932000626,133.0099742516,bmse000848.png,png,,,bmse000848.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000849,17351,1,,Cholesteryl stearate,non-polymer,bmse000849,,,,,,,,,,,,,,,"InChI=1S/C45H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h26,35-36,38-42H,7-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1",,,,,,,,,,,,,no,no,C45 H80 O2,653.1155,652.6158318122,697.7667995132,652.6158318122,697.7667995132,bmse000849.png,png,,,bmse000849.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000850,17371,1,,D-Sphingosine,non-polymer,bmse000850,,,,,,,,,,,,,,,"InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1",,,,,,,,,,,,,no,no,C18 H37 N O2,299.49188,299.2824294371,317.3428165175,300.2794643303,318.3398514107,bmse000850.png,png,,,bmse000850.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000851,17390,1,,octanal,non-polymer,bmse000851,,,,,,,,,,,,,,,"InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3",,,,,,,,,,,,,no,no,C8 H16 O,128.21204,128.1201151357,136.1469538381,128.1201151357,136.1469538381,bmse000851.png,png,,,bmse000851.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000852,17409,1,,Petroselinic acid,non-polymer,bmse000852,,,,,,,,,,,,,,,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-",,,,,,,,,,,,,no,no,C18 H34 O2,282.46136,282.2558803356,300.316267416,282.2558803356,300.316267416,bmse000852.png,png,,,bmse000852.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000853,17429,1,,Protoveratrine,non-polymer,bmse000853,,,,,,,,,,,,,,,"InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/t19-,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,38+,39+,40-,41+/m0/s1",,,,,,,,,,,,,no,no,C41 H63 N O14,793.93722,793.4248557369,834.5624040867,794.4218906301,835.5594389799,bmse000853.png,png,,,bmse000853.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000854,17444,1,PubChem,ATP,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",,,,,,,,,,,,,no,yes,C10 H16 N5 O13 P3,507.1810230000,506.995745157,517.029293535,511.980919623,522.0144680009,bmse000854.png,png,,,bmse000854.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000855,17459,1,PubChem,D-(+)-Glucose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1",,,,,,,,,,,,,no,no,C6 H12 O6,180.1558800000,180.063388118,186.083517145,180.063388118,186.083517145,bmse000855.png,png,,,bmse000855.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000856,17474,1,PubChem,Glycerol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2",,,,,,,,,,,,,no,no,C3 H8 O3,92.0938200000,92.0473441231,95.0574086365,92.0473441231,95.0574086365,bmse000856.png,png,,,bmse000856.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000857,17489,1,PubChem,Acetic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",,,,,,,,,,,,,no,no,C2 H4 O2,60.0519600000,60.0211293726,62.0278390482,60.0211293726,62.0278390482,bmse000857.png,png,,,bmse000857.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000858,17504,1,PubChem,L-Citrulline,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1",,,,,,,,,,,,,no,no,C6 H13 N3 O3,175.1857200000,175.095691299,181.115820326,178.086795979,184.1069250056,bmse000858.png,png,,,bmse000858.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000859,17519,1,PubChem,L-Threonine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",,,,,,,,,,,,,no,no,C4 H9 N O3,119.1191600000,119.05824316,123.071662512,120.055278054,124.0686974048,bmse000859.png,png,,,bmse000859.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000860,17534,1,PubChem,L-Valine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",,,,,,,,,,,,,no,no,C5 H11 N O2,117.1463400000,117.078978603,122.095752792,118.076013496,123.0927876847,bmse000860.png,png,,,bmse000860.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000861,17549,1,PubChem,Adenine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",,,,,,,,,,,,,no,yes,C5 H5 N5,135.1267000000,135.054495186,140.071269376,140.039669652,145.0564438415,bmse000861.png,png,,,bmse000861.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000862,17565,1,PubChem,"Putrescine (1,4 diaminobutane)",non-polymer,,,,,,,,,,,,,,,,InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,,,,,,,,,,,,,no,no,C4 H12 N2,88.1514800000,88.1000483956,92.1134677468,90.094118182,94.1075375332,bmse000862.png,png,,,bmse000862.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000863,17580,1,PubChem,Taurine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",,,,,,,,,,,,,no,no,C2 H7 N O3 S,125.1468800000,125.014663786,127.021373462,126.011698679,128.018408355,bmse000863.png,png,,,bmse000863.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000864,17594,1,PubChem,Uridine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",,,,,,,,,,,,,no,yes,C9 H12 N2 O6,244.2013800000,244.069536128,253.099729668,246.063605915,255.0937994548,bmse000864.png,png,,,bmse000864.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000865,17609,1,PubChem,D-(-)-Tagatose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1",,,,,,,,,,,,,no,no,C6 H12 O6,180.1558800000,180.063388118,186.083517145,180.063388118,186.083517145,bmse000865.png,png,,,bmse000865.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000866,17624,1,PubChem,L-Isoleucine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",,,,,,,,,,,,,no,no,C6 H13 N O2,131.1729200000,131.094628667,137.114757693,132.09166356,138.1117925867,bmse000866.png,png,,,bmse000866.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000867,17639,1,PubChem,L-Serine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",,,,,,,,,,,,,no,no,C3 H7 N O3,105.0925800000,105.042593096,108.05265761,106.039627989,109.0496925028,bmse000867.png,png,,,bmse000867.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000868,17654,1,PubChem,L-Tryptophan,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",,,,,,,,,,,,,no,yes,C11 H12 N2 O2,204.2251800000,204.08987764,215.126780856,206.083947426,217.120850642,bmse000868.png,png,,,bmse000868.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000869,17669,1,PubChem,L-(-) Arabitol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1",,,,,,,,,,,,,no,no,C5 H12 O5,152.1457800000,152.068473496,157.085247685,152.068473496,157.085247685,bmse000869.png,png,,,bmse000869.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000870,17684,1,PubChem,Tyramine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",,,,,,,,,,,,,no,yes,C8 H11 N O,137.1790400000,137.08406398,145.110902683,138.081098874,146.107937576,bmse000870.png,png,,,bmse000870.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000871,17699,1,PubChem,gamma-Aminobutyric acid,non-polymer,bmse000340,,,,,,,,,,,,,,,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",,,,,,,,,,,,,no,no,C4 H9 N O2,103.11976,103.0633285383,107.0767478895,104.0603634315,108.0737827827,bmse000871.png,png,,,bmse000871.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000872,17714,1,PubChem,"1,3-Diaminopropane",non-polymer,,,,,,,,,,,,,,,,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,,,,,,,,,,,,,no,no,C3 H10 N2,74.1249000000,74.0843983314,77.0944628448,76.0784681178,79.0885326312,bmse000872.png,png,,,bmse000872.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000873,17729,1,PubChem,AMP,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",,,,,,,,,,,,,no,yes,C10 H14 N5 O7 P,347.2212210000,347.06308434,357.096632718,352.048258806,362.0818071841,bmse000873.png,png,,,bmse000873.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000874,17743,1,PubChem,D-(+)-Mannose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1",,,,,,,,,,,,,no,no,C6 H12 O6,180.1558800000,180.063388118,186.083517145,180.063388118,186.083517145,bmse000874.png,png,,,bmse000874.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000875,17757,1,PubChem,L-Aspartic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",,,,,,,,,,,,,no,no,C4 H7 N O4,133.1026800000,133.037507718,137.05092707,134.034542612,138.0479619627,bmse000875.png,png,,,bmse000875.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000876,17772,1,PubChem,D-Trehalose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",,,,,,,,,,,,,no,no,C12 H22 O11,342.2964800000,342.116211549,354.156469603,342.116211549,354.156469603,bmse000876.png,png,,,bmse000876.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000877,17787,1,PubChem,HEPES,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)",,,,,,,,,,,,,no,no,C8 H18 N2 O4 S,238.3045200000,238.098727767,246.125566469,240.092797553,248.1196362554,bmse000877.png,png,,,bmse000877.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000878,17802,1,PubChem,R-(+)-2-Pyrrolidinone-5-carboxylate,non-polymer,bmse000483,,,,,,,,,,,,,,,"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1",,,,,,,,,,,,,no,no,C5 H7 N O3,129.11398,129.0425930962,134.0593672852,130.0396279894,135.0564021784,bmse000878.png,png,,,bmse000878.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000879,17817,1,,2'-Deoxyguanosine 5'-monophosphate,non-polymer,bmse000824,,,,,,,,,,,,,,,"InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1",,,,,,,,,,,,,no,yes,C10 H14 N5 O7 P,347.221221,347.0630843401,357.0966327181,352.0482588061,362.0818071841,bmse000879.png,png,,,bmse000879.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000880,17833,1,,undecanedioic acid,non-polymer,bmse000847,,,,,,,,,,,,,,,"InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15)",,,,,,,,,,,,,no,no,C11 H20 O4,216.2741,216.1361591304,227.1730623462,216.1361591304,227.1730623462,bmse000880.png,png,,,bmse000880.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000881,17847,1,,"5,6-Dimethylbenzimidazole",non-polymer,bmse000881,,,,,,,,,,,,,,,"InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)",,,,,,,,,,,,,no,yes,C9 H10 N2,146.1891,146.0843983314,155.1145918716,148.0784681178,157.108661658,bmse000881.png,png,,,bmse000881.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000882,17861,1,PubChem,D-(+)-Mannose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1",,,,,,,,,,,,,no,no,C6 H12 O6,180.1558800000,180.063388118,186.083517145,180.063388118,186.083517145,bmse000882.png,png,,,bmse000882.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000883,17875,1,PubChem,D-(-)-Tagatose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1",,,,,,,,,,,,,no,no,C6 H12 O6,180.1558800000,180.063388118,186.083517145,180.063388118,186.083517145,bmse000883.png,png,,,bmse000883.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000884,17889,1,PubChem,L-Isoleucine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",,,,,,,,,,,,,no,no,C6 H13 N O2,131.1729200000,131.094628667,137.114757693,132.09166356,138.1117925867,bmse000884.png,png,,,bmse000884.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000885,17903,1,PubChem,L-Serine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",,,,,,,,,,,,,no,no,C3 H7 N O3,105.0925800000,105.042593096,108.05265761,106.039627989,109.0496925028,bmse000885.png,png,,,bmse000885.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000886,17917,1,PubChem,Adonitol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+",,,,,,,,,,,,,no,no,C5 H12 O5,152.1457800000,152.068473496,157.085247685,152.068473496,157.085247685,bmse000886.png,png,,,bmse000886.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000887,17931,1,PubChem,4-Aminobenzoic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",,,,,,,,,,,,,no,yes,C7 H7 N O2,137.1359800000,137.047678474,144.071162339,138.044713367,145.0681972319,bmse000887.png,png,,,bmse000887.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000888,17945,1,PubChem,Inosine,non-polymer,bmse000098,,,,,,,,,,,,,,,"InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1",,,,,,,,,,,,,no,yes,C10 H12 N4 O5,268.22608,268.0807695165,278.1143178945,272.0689090893,282.1024574673,bmse000888.png,png,,,bmse000888.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000889,17959,1,PubChem,D-Cellobiose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1",,,,,,,,,,,,,no,no,C12 H22 O11,342.2964800000,342.116211549,354.156469603,342.116211549,354.156469603,bmse000889.png,png,,,bmse000889.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000890,17973,1,PubChem,HEPES,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)",,,,,,,,,,,,,no,no,C8 H18 N2 O4 S,238.3045200000,238.098727767,246.125566469,240.092797553,248.1196362554,bmse000890.png,png,,,bmse000890.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000891,17987,1,PubChem,Tyramine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",,,,,,,,,,,,,no,yes,C8 H11 N O,137.1790400000,137.08406398,145.110902683,138.081098874,146.107937576,bmse000891.png,png,,,bmse000891.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000892,18001,1,PubChem,MES,non-polymer,bmse000787,MES,,,,,,,,,,,,,,"InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)",,,,,,,,,,,,,no,no,C6 H13 N O4 S,195.23672,195.0565286009,201.0766576277,196.0535634941,202.0736925209,bmse000892.png,png,,,bmse000892.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000893,18015,1,PubChem,MOPS,non-polymer,bmse000788,MPO,,,,,,,,,,,,,,"InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)",,,,,,,,,,,,,no,no,C7 H15 N O4 S,209.2633,209.0721786651,216.0956625297,210.0692135583,217.0926974229,bmse000893.png,png,,,bmse000893.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000894,18029,1,PubChem,3-carboxypropyl-trimethyl-ammonium,non-polymer,bmse000794,,,,,,,,,,,,,,,"InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1",,,,,,,,,,,,,no,no,C7 H16 N O2 +,146.20744,146.118103763,153.1415876276,147.1151386562,154.1386225208,bmse000894.png,png,,,bmse000894.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000895,18043,1,,acetamide,non-polymer,bmse000825,,,,,,,,,,,,,,,"InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)",,,,,,,,,,,,,no,no,C2 H5 N O,59.0672,59.0371137878,61.0438234634,60.034148681,62.0408583566,bmse000895.png,png,,,bmse000895.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000896,18057,1,,acetonitrile,non-polymer,bmse000826,,,,,,,,,,,,,,,InChI=1S/C2H3N/c1-2-3/h1H3,,,,,,,,,,,,,no,no,C2 H3 N,41.05192,41.0265491015,43.0332587771,42.0235839947,44.0302936703,bmse000896.png,png,,,bmse000896.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000897,18071,1,PubChem,D-Ornithine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1",,,,,,,,,,,,,no,no,C5 H12 N2 O2,132.1609800000,132.08987764,137.106651829,134.083947426,139.1007216152,bmse000897.png,png,,,bmse000897.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000898,18086,1,PubChem,D-(+)-Xylose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1",,,,,,,,,,,,,no,no,C5 H10 O5,150.1299000000,150.052823432,155.069597621,150.052823432,155.069597621,bmse000898.png,png,,,bmse000898.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000899,18101,1,PubChem,L-Arginine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",,,,,,,,,,,,,no,no,C6 H14 N4 O2,174.2009600000,174.111675714,180.131804741,178.099815287,184.119944314,bmse000899.png,png,,,bmse000899.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000900,18115,1,PubChem,L-Phenylalanine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",,,,,,,,,,,,,no,yes,C9 H11 N O2,165.1891400000,165.078978603,174.109172143,166.076013496,175.1062070359,bmse000900.png,png,,,bmse000900.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000901,18129,1,BMRB,myo-Inositol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-",,,,,,,,,,,,,no,no,C6 H12 O6,180.1558800000,180.063388118,186.083517145,180.063388118,186.083517145,bmse000901.png,png,,,bmse000901.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000902,18143,1,PubChem,D-(-)-Fructose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m1/s1",,,,,,,,,,,,,no,no,C6 H12 O6,180.1558800000,180.063388118,186.083517145,180.063388118,186.083517145,bmse000902.png,png,,,bmse000902.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000903,18157,1,PubChem,D-(+)-Sorbose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1",,,,,,,,,,,,,no,no,C6 H12 O6,180.1558800000,180.063388118,186.083517145,180.063388118,186.083517145,bmse000903.png,png,,,bmse000903.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000904,18172,1,PubChem,Malic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1",,,,,,,,,,,,,no,no,C4 H6 O5,134.0874400000,134.021523303,138.034942654,134.021523303,138.034942654,bmse000904.png,png,,,bmse000904.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000905,18186,1,PubChem,3-Hydroxybutyrate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1",,,,,,,,,,,,,no,no,C4 H8 O3,104.1045200000,104.047344123,108.060763474,104.047344123,108.060763474,bmse000905.png,png,,,bmse000905.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000906,18201,1,PubChem,"L(-)-Glutathione, oxidized",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1",,,,,,,,,,,,,no,no,C20 H32 N6 O12 S2,612.6310800000,612.151961904,632.21905866,618.134171263,638.2012680188,bmse000906.png,png,,,bmse000906.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000907,18216,1,,6-Chloropurine riboside,non-polymer,bmse000907,,,,,,,,,,,,,,,"InChI=1S/C10H11ClN4O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2/t4-,6-,7-,10-/m1/s1",,,,,,,,,,,,,no,yes,C10 H11 N4 O4 Cl,286.67174,286.0468825723,296.0804309503,290.0350221451,300.0685705231,bmse000907.png,png,,,bmse000907.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000908,18231,1,,Chenodeoxycholic acid,non-polymer,bmse000908,,,,,,,,,,,,,,,"InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1",,,,,,,,,,,,,no,no,C24 H40 O4,392.572,392.2926597724,416.3731758796,392.2926597724,416.3731758796,bmse000908.png,png,,,bmse000908.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000909,18251,1,,Dopamine,non-polymer,bmse000909,,,,,,,,,,,,,,,"InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2",,,,,,,,,,,,,no,yes,C8 H11 N O2,153.17844,153.0789786025,161.1058173049,154.0760134957,162.1028521981,bmse000909.png,png,,,bmse000909.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000910,18270,1,,2-alpha-Mannobiose,non-polymer,bmse000910,,,,,,,,,,,,,,,"InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11-,12-/m1/s1",,,,,,,,,,,,,no,no,C12 H22 O11,342.29648,342.1162115493,354.1564696029,342.1162115493,354.1564696029,bmse000910.png,png,,,bmse000910.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000911,18289,1,,tetrahydrobiopterin,non-polymer,bmse000911,,,,,,,,,,,,,,,"InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1",,,,,,,,,,,,,no,yes,C9 H15 N5 O3,241.2471,241.1174893738,250.147682914,246.1026638398,255.13285738,bmse000911.png,png,,,bmse000911.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000912,18308,1,PubChem,L-Asparagine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",,,,,,,,,,,,,no,no,C4 H8 N2 O3,132.1179200000,132.053492133,136.066911485,134.04756192,138.0609812711,bmse000912.png,png,,,bmse000912.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000913,18322,1,PubChem,L-Glutamic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",,,,,,,,,,,,,no,no,C5 H9 N O4,147.1292600000,147.053157782,152.069931972,148.050192676,153.0669668647,bmse000913.png,png,,,bmse000913.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000914,18336,1,PubChem,L-Lysine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",,,,,,,,,,,,,no,no,C6 H14 N2 O2,146.1875600000,146.105527704,152.125656731,148.09959749,154.1197265172,bmse000914.png,png,,,bmse000914.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000915,18350,1,PubChem,L-Methionine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",,,,,,,,,,,,,no,no,C5 H11 N O2 S,149.2113400000,149.051049293,154.067823481,150.048084186,155.0648583747,bmse000915.png,png,,,bmse000915.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000916,18364,1,PubChem,4-Aminobenzoic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",,,,,,,,,,,,,no,yes,C7 H7 N O2,137.1359800000,137.047678474,144.071162339,138.044713367,145.0681972319,bmse000916.png,png,,,bmse000916.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000917,18378,1,PubChem,Anthranilic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",,,,,,,,,,,,,no,yes,C7 H7 N O2,137.1359800000,137.047678474,144.071162339,138.044713367,145.0681972319,bmse000917.png,png,,,bmse000917.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000918,18392,1,PubChem,Sucrose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",,,,,,,,,,,,,no,no,C12 H22 O11,342.2964800000,342.116211549,354.156469603,342.116211549,354.156469603,bmse000918.png,png,,,bmse000918.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000919,18406,1,PubChem,L-Arginine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",,,,,,,,,,,,,no,no,C6 H14 N4 O2,174.2009600000,174.111675714,180.131804741,178.099815287,184.119944314,bmse000919.png,png,,,bmse000919.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000920,18420,1,PubChem,L-Leucine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",,,,,,,,,,,,,no,no,C6 H13 N O2,131.1729200000,131.094628667,137.114757693,132.09166356,138.1117925867,bmse000920.png,png,,,bmse000920.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000921,18434,1,PubChem,L-Phenylalanine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",,,,,,,,,,,,,no,yes,C9 H11 N O2,165.1891400000,165.078978603,174.109172143,166.076013496,175.1062070359,bmse000921.png,png,,,bmse000921.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000922,18448,1,BMRB,myo-Inositol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-",,,,,,,,,,,,,no,no,C6 H12 O6,180.1558800000,180.063388118,186.083517145,180.063388118,186.083517145,bmse000922.png,png,,,bmse000922.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000923,18462,1,,L-Thyroxine,non-polymer,bmse000923,,,,,,,,,,,,,,,"InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1",,,,,,,,,,,,,no,yes,C15 H11 N O4 I4,776.87002,776.6866798467,791.7370024137,777.6837147399,792.7340373069,bmse000923.png,png,,,bmse000923.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000924,18482,1,,Miconazole,non-polymer,bmse000924,,,,,,,,,,,,,,,"InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2/t18-/m0/s1",,,,,,,,,,,,,no,yes,C18 H14 N2 O Cl4,416.12856,413.9860239219,432.0464110023,415.9800937083,434.0404807887,bmse000924.png,png,,,bmse000924.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000925,18502,1,,nitrosobenzene,non-polymer,bmse000925,,,,,,,,,,,,,,,InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H,,,,,,,,,,,,,no,yes,C6 H5 N O,107.11,107.0371137878,113.0572428146,108.034148681,114.0542777078,bmse000925.png,png,,,bmse000925.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000926,18521,1,,Palmitoleic acid,non-polymer,bmse000926,,,,,,,,,,,,,,,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-",,,,,,,,,,,,,no,no,C16 H30 O2,254.4082,254.2245802072,270.278257612,254.2245802072,270.278257612,bmse000926.png,png,,,bmse000926.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000927,18540,1,,Taurocholic acid,non-polymer,bmse000927,,,,,,,,,,,,,,,"InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1",,,,,,,,,,,,,no,no,C26 H45 N O7 S,515.703,515.2916734944,541.3788992772,516.2887083876,542.3759341704,bmse000927.png,png,,,bmse000927.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000928,18559,1,,thiram,non-polymer,bmse000928,,,,,,,,,,,,,,,InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3,,,,,,,,,,,,,no,np,C6 H12 N2 S4,240.43288,239.9883311556,246.0084601824,241.982400942,248.0025299688,bmse000928.png,png,,,bmse000928.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000929,18577,1,,3-Methoxytyramine,non-polymer,bmse000929,,,,,,,,,,,,,,,"InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3",,,,,,,,,,,,,no,yes,C9 H13 N O2,167.20502,167.0946286667,176.1248222069,168.0916635599,177.1218571001,bmse000929.png,png,,,bmse000929.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000930,18596,1,,4-Pyridoxic acid,non-polymer,bmse000930,,,,,,,,,,,,,,,"InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)",,,,,,,,,,,,,no,yes,C8 H9 N O4,183.16136,183.0531577825,191.0799964849,184.0501926757,192.0770313781,bmse000930.png,png,,,bmse000930.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000931,18616,1,,Argininosuccinic acid,non-polymer,bmse000931,,,,,,,,,,,,,,,"InChI=1S/C10H19N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6,13-14H,1-4,11-12H2,(H,15,16)(H,17,18)(H,19,20)/t5-,6-/m0/s1",,,,,,,,,,,,,no,no,C10 H18 N4 O6,290.27312,290.1226343312,300.1561827092,294.110773904,304.144322282,bmse000931.png,png,,,bmse000931.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000932,18635,1,,3-Phosphono-DL-alanine,non-polymer,bmse000932,,,,,,,,,,,,,,,"InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",,,,,,,,,,,,,no,no,C3 H8 N O5 P,169.073081,169.0140088825,172.0240733959,170.0110437757,173.0211082891,bmse000932.png,png,,,bmse000932.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000933,18654,1,,dopamine,non-polymer,bmse000933,,,,,,,,,,,,,,,"InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2",,,,,,,,,,,,,no,yes,C8 H11 N O2,153.17844,153.0789786025,161.1058173049,154.0760134957,162.1028521981,bmse000933.png,png,,,bmse000933.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000934,18675,1,PubChem,"2,3-Diphospho-D-glyceric acid",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1",,,,,,,,,,,,,no,no,C3 H8 O10 P2,266.0371420000,265.959269498,268.969334011,265.959269498,268.969334011,bmse000934.png,png,,,bmse000934.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000935,18690,1,PubChem,ADP,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",,,,,,,,,,,,,no,yes,C10 H15 N5 O10 P2,427.2011220000,427.029414749,437.062963127,432.014589215,442.0481375925,bmse000935.png,png,,,bmse000935.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000936,18704,1,PubChem,Agmatine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)",,,,,,,,,,,,,no,no,C5 H14 N4,130.1914600000,130.12184647,135.138620659,134.109986043,139.126760232,bmse000936.png,png,,,bmse000936.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000937,18719,1,PubChem,alpha-Ketoglutaric acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)",,,,,,,,,,,,,no,no,C5 H6 O5,146.0981400000,146.021523303,151.038297492,146.021523303,151.038297492,bmse000937.png,png,,,bmse000937.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000938,18734,1,PubChem,Lactose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1",,,,,,,,,,,,,no,no,C12 H22 O11,342.2964800000,342.116211549,354.156469603,342.116211549,354.156469603,bmse000938.png,png,,,bmse000938.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000939,18749,1,PubChem,D-Cellobiose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1",,,,,,,,,,,,,no,no,C12 H22 O11,342.2964800000,342.116211549,354.156469603,342.116211549,354.156469603,bmse000939.png,png,,,bmse000939.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000940,18764,1,PubChem,Uracil,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",,,,,,,,,,,,,no,yes,C4 H4 N2 O2,112.0867600000,112.027277383,116.040696734,114.021347169,118.0347665206,bmse000940.png,png,,,bmse000940.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000941,18779,1,,Boric acid,non-polymer,bmse000941,,,,,,,,,,,,,,,InChI=1S/BH3O3/c2-1(3)4/h2-4H,,,,,,,,,,,,,no,no,H3 B O3,61.83302,62.0175244626,62.0175244626,62.0175244626,62.0175244626,bmse000941.png,png,,,bmse000941.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000942,18792,1,,2'-Deoxyinosine,non-polymer,bmse000942,,,,,,,,,,,,,,,"InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1",,,,,,,,,,,,,no,yes,C10 H12 N4 O4,252.22668,252.0858548944,262.1194032724,256.0739944672,266.1075428452,bmse000942.png,png,,,bmse000942.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000943,18812,1,,5-Methoxy-DL-tryptophan,non-polymer,bmse000943,,,,,,,,,,,,,,,"InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1",,,,,,,,,,,,,no,yes,C12 H14 N2 O3,234.25116,234.1004423261,246.1407003797,236.0945121125,248.1347701661,bmse000943.png,png,,,bmse000943.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000944,18831,1,,Ethyl acetoacetate,non-polymer,bmse000944,,,,,,,,,,,,,,,"InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3",,,,,,,,,,,,,no,no,C6 H10 O3,130.1418,130.0629941873,136.0831232141,130.0629941873,136.0831232141,bmse000944.png,png,,,bmse000944.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000945,18850,1,,Flavone,non-polymer,bmse000945,,,,,,,,,,,,,,,InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,,,,,,,,,,,,,no,yes,C15 H10 O2,222.2387,222.0680795652,237.1184021322,222.0680795652,237.1184021322,bmse000945.png,png,,,bmse000945.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000946,18869,1,PubChem,D-(+)-Maltose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1",,,,,,,,,,,,,no,no,C12 H22 O11,342.2964800000,342.116211549,354.156469603,342.116211549,354.156469603,bmse000946.png,png,,,bmse000946.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000947,18884,1,PubChem,L-Proline,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",,,,,,,,,,,,,no,no,C5 H9 N O2,115.1304600000,115.063328538,120.080102727,116.060363431,121.0771376205,bmse000947.png,png,,,bmse000947.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000948,18899,1,PubChem,Betaine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3",,,,,,,,,,,,,no,no,C5 H11 N O2,117.1463400000,117.078978603,122.095752792,118.076013496,123.0927876847,bmse000948.png,png,,,bmse000948.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000949,18914,1,PubChem,D-Carnitine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1",,,,,,,,,,,,,no,no,C7 H16 N O3 +,162.20684,162.1130183851,169.1365022497,163.1100532783,170.1335371429,bmse000949.png,png,,,bmse000949.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000950,18929,1,PubChem,Creatine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)",,,,,,,,,,,,,no,no,C4 H9 N3 O2,131.1331600000,131.069476549,135.0828959,134.060581228,138.0740005795,bmse000950.png,png,,,bmse000950.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000951,18944,1,PubChem,Spermidine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2",,,,,,,,,,,,,no,no,C7 H19 N3,145.2458600000,145.157897625,152.18138149,148.149002305,155.1724861697,bmse000951.png,png,,,bmse000951.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000952,18959,1,PubChem,L-Glutathione reduced,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1",,,,,,,,,,,,,no,no,C10 H17 N3 O6 S,307.3234800000,307.083805984,317.117354362,310.074910664,320.1084590415,bmse000952.png,png,,,bmse000952.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000953,18974,1,PubChem,Choline,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1",,,,,,,,,,,,,no,no,C5 H14 N O +,104.1702114201,104.1075390767,109.1243132657,105.10402539,110.1213481589,bmse000953.png,png,,,bmse000953.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000954,18989,1,PubChem,"2,3-Diphospho-D-glyceric acid",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1",,,,,,,,,,,,,no,no,C3 H8 O10 P2,266.0371420000,265.959269498,268.969334011,265.959269498,268.969334011,bmse000954.png,png,,,bmse000954.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000955,19003,1,PubChem,Spermidine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2",,,,,,,,,,,,,no,no,C7 H19 N3,145.2458600000,145.157897625,152.18138149,148.149002305,155.1724861697,bmse000955.png,png,,,bmse000955.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000956,19017,1,PubChem,L-Glutathione reduced,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1",,,,,,,,,,,,,no,no,C10 H17 N3 O6 S,307.3234800000,307.083805984,317.117354362,310.074910664,320.1084590415,bmse000956.png,png,,,bmse000956.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000957,19031,1,,5-Aminovaleric acid,non-polymer,bmse000419,,,,,,,,,,,,,,,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",,,,,,,,,,,,,no,no,C5 H11 N O2,117.14634,103.0759045973,108.0926787863,118.0760134957,123.0927876847,bmse000957.png,png,,,bmse000957.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000958,19045,1,,3-Methoxytyramine,non-polymer,bmse000929,,,,,,,,,,,,,,,"InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3",,,,,,,,,,,,,no,yes,C9 H13 N O2,167.20502,167.0946286667,176.1248222069,168.0916635599,177.1218571001,bmse000958.png,png,,,bmse000958.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000959,19059,1,,Argininosuccinic acid,non-polymer,bmse000931,,,,,,,,,,,,,,,"InChI=1S/C10H19N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6,13-14H,1-4,11-12H2,(H,15,16)(H,17,18)(H,19,20)/t5-,6-/m0/s1",,,,,,,,,,,,,no,no,C10 H18 N4 O6,290.27312,290.1226343312,300.1561827092,294.110773904,304.144322282,bmse000959.png,png,,,bmse000959.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000960,19073,1,,3-Acetylphenylboronic acid,non-polymer,bmse000960,,,,,,,,,,,,,,,"InChI=1S/C8H9BO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5,11-12H,1H3",,,,,,,,,,,,,no,yes,C8 H9 B O3,163.96626,164.0644746552,172.0913133576,164.0644746552,172.0913133576,bmse000960.png,png,,,bmse000960.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000961,19092,1,,cholesteryl sulfate,non-polymer,bmse000961,,,,,,,,,,,,,,,"InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1",,,,,,,,,,,,,no,no,C27 H46 O4 S,466.71674,466.311680655,493.4022612756,466.311680655,493.4022612756,bmse000961.png,png,,,bmse000961.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000962,19112,1,,Gentisaldehyde,non-polymer,bmse000962,,,,,,,,,,,,,,,"InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H",,,,,,,,,,,,,no,yes,C7 H6 O3,138.12074,138.0316940589,145.0551779235,138.0316940589,145.0551779235,bmse000962.png,png,,,bmse000962.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000963,19132,1,,(+)-Limonene oxide,non-polymer,bmse000963,,,,,,,,,,,,,,,"InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1",,,,,,,,,,,,,no,no,C10 H16 O,152.23344,152.1201151357,162.1536635137,152.1201151357,162.1536635137,bmse000963.png,png,,,bmse000963.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000964,19151,1,,Ocimene,non-polymer,bmse000964,,,,,,,,,,,,,,,"InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+",,,,,,,,,,,,,no,no,C10 H16,136.23404,136.1252005136,146.1587488916,136.1252005136,146.1587488916,bmse000964.png,png,,,bmse000964.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000965,19170,1,PubChem,D-Psicose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m1/s1",,,,,,,,,,,,,no,no,C6 H12 O6,180.1558800000,180.063388118,186.083517145,180.063388118,186.083517145,bmse000965.png,png,,,bmse000965.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000966,19185,1,PubChem,trans 4 Hydroxy-L-proline,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",,,,,,,,,,,,,no,no,C5 H9 N O3,131.1298600000,131.05824316,136.075017349,132.055278054,137.0720522426,bmse000966.png,png,,,bmse000966.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000967,19200,1,PubChem,beta-Alanine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",,,,,,,,,,,,,no,no,C3 H7 N O2,89.0931800000,89.0476784741,92.0577429875,90.0447133673,93.0547778807,bmse000967.png,png,,,bmse000967.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000968,19215,1,PubChem,Succinic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",,,,,,,,,,,,,no,no,C4 H6 O4,118.0880400000,118.026608681,122.040028032,118.026608681,122.040028032,bmse000968.png,png,,,bmse000968.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000969,19229,1,PubChem,Cytidine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",,,,,,,,,,,,,no,yes,C9 H13 N3 O5,243.2166200000,243.085520543,252.115714084,246.076625223,255.1068187632,bmse000969.png,png,,,bmse000969.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000970,19244,1,,1-Octanol,non-polymer,bmse000970,,,,,,,,,,,,,,,"InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3",,,,,,,,,,,,,no,no,C8 H18 O,130.22792,130.1357651999,138.1626039023,130.1357651999,138.1626039023,bmse000970.png,png,,,bmse000970.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000971,19265,1,,3-Morpholinopropylamine,non-polymer,bmse000971,,,,,,,,,,,,,,,InChI=1S/C7H16N2O/c8-2-1-3-9-4-6-10-7-5-9/h1-8H2,,,,,,,,,,,,,no,no,C7 H16 N2 O,144.21474,144.1262631461,151.1497470107,146.1203329325,153.1438167971,bmse000971.png,png,,,bmse000971.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000972,19285,1,,Butyraldehyde,non-polymer,bmse000972,,,,,,,,,,,,,,,"InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3",,,,,,,,,,,,,no,no,C4 H8 O,72.10572,72.0575148789,76.0709342301,72.0575148789,76.0709342301,bmse000972.png,png,,,bmse000972.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000973,19306,1,,Ethyl 4-aminobutyrate,non-polymer,bmse000973,,,,,,,,,,,,,,,"InChI=1S/C6H13NO2/c1-2-9-6(8)4-3-5-7/h2-5,7H2,1H3",,,,,,,,,,,,,no,no,C6 H13 N O2,131.17292,131.0946286667,137.1147576935,132.0916635599,138.1117925867,bmse000973.png,png,,,bmse000973.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000974,19326,1,,Tropine,non-polymer,bmse000974,,,,,,,,,,,,,,,"InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8-",,,,,,,,,,,,,no,no,C8 H15 N O,141.2108,141.1153641088,149.1422028112,142.112399002,150.1392377044,bmse000974.png,png,,,bmse000974.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000975,19348,1,PubChem,L-Cysteine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",,,,,,,,,,,,,no,no,C3 H7 N O2 S,121.1581800000,121.019749164,124.029813677,122.016784057,125.0268485707,bmse000975.png,png,,,bmse000975.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000976,19363,1,PubChem,L-Histidine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",,,,,,,,,,,,,no,yes,C6 H9 N3 O2,155.1545600000,155.069476549,161.089605576,158.060581228,164.0807102551,bmse000976.png,png,,,bmse000976.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000977,19377,1,PubChem,Glycine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",,,,,,,,,,,,,no,no,C2 H5 N O2,75.0666000000,75.0320284099,77.0387380855,76.0290633031,78.0357729787,bmse000977.png,png,,,bmse000977.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000978,19392,1,PubChem,Inosine,non-polymer,bmse000098,,,,,,,,,,,,,,,"InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1",,,,,,,,,,,,,no,yes,C10 H12 N4 O5,268.22608,268.0807695165,278.1143178945,272.0689090893,282.1024574673,bmse000978.png,png,,,bmse000978.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000979,19407,1,PubChem,L-(+) Lactic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1",,,,,,,,,,,,,no,no,C3 H6 O3,90.0779400000,90.0316940589,93.0417585723,90.0316940589,93.0417585723,bmse000979.png,png,,,bmse000979.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000980,19422,1,,1-Octanol,non-polymer,bmse000970,,,,,,,,,,,,,,,"InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3",,,,,,,,,,,,,no,no,C8 H18 O,130.22792,130.1357651999,138.1626039023,130.1357651999,138.1626039023,bmse000980.png,png,,,bmse000980.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000981,19436,1,,3-Morpholinopropylamine,non-polymer,bmse000971,,,,,,,,,,,,,,,InChI=1S/C7H16N2O/c8-2-1-3-9-4-6-10-7-5-9/h1-8H2,,,,,,,,,,,,,no,no,C7 H16 N2 O,144.21474,144.1262631461,151.1497470107,146.1203329325,153.1438167971,bmse000981.png,png,,,bmse000981.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000982,19451,1,,2-Isopropylmalic acid,non-polymer,bmse000982,,,,,,,,,,,,,,,"InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m0/s1",,,,,,,,,,,,,no,yes,C7 H12 O5,176.16718,176.0684734957,183.0919573603,176.0684734957,183.0919573603,bmse000982.png,png,,,bmse000982.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000983,19471,1,,O-Acetyl-L-serine,non-polymer,bmse000983,,,,,,,,,,,,,,,"InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1",,,,,,,,,,,,,no,no,C5 H9 N O4,147.12926,147.0531577825,152.0699319715,148.0501926757,153.0669668647,bmse000983.png,png,,,bmse000983.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000984,19490,1,,2-Amino-6-chloropurine,non-polymer,bmse000984,,,,,,,,,,,,,,,"InChI=1S/C5H4ClN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)",,,,,,,,,,,,,no,yes,C5 H4 N5 Cl,169.57176,169.0155228644,174.0322970534,174.0006973304,179.0174715194,bmse000984.png,png,,,bmse000984.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000985,19510,1,,6-Hydroxyflavanone,non-polymer,bmse000985,,,,,,,,,,,,,,,"InChI=1S/C15H12O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-8,15-16H,9H2/t15-/m1/s1",,,,,,,,,,,,,no,yes,C15 H12 O3,240.25398,240.0786442515,255.1289668185,240.0786442515,255.1289668185,bmse000985.png,png,,,bmse000985.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000986,19529,1,,Esculetin,non-polymer,bmse000986,,,,,,,,,,,,,,,"InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H",,,,,,,,,,,,,no,yes,C9 H6 O4,178.14154,178.026608681,187.0568022212,178.026608681,187.0568022212,bmse000986.png,png,,,bmse000986.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000987,19544,1,,Fludrocortisone,non-polymer,bmse000987,,,,,,,,,,,,,,,"InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1",,,,,,,,,,,,,no,no,C21 H29 O5 F,380.4503632,380.1999022414,401.2703538352,380.1999022414,401.2703538352,bmse000987.png,png,,,bmse000987.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000988,19559,1,,Harmalol,non-polymer,bmse000988,,,,,,,,,,,,,,,"InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,13-14H,4-5H2,1H3",,,,,,,,,,,,,no,yes,C12 H12 N2 O,200.23648,200.0949630177,212.1352210713,202.0890328041,214.1292908577,bmse000988.png,png,,,bmse000988.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000989,19578,1,,lapachol,non-polymer,bmse000989,,,,,,,,,,,,,,,"InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,16H,8H2,1-2H3",,,,,,,,,,,,,no,yes,C15 H14 O3,242.26986,242.0942943157,257.1446168827,242.0942943157,257.1446168827,bmse000989.png,png,,,bmse000989.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000990,19598,1,,5-Aminovaleric acid,non-polymer,bmse000990,,,,,,,,,,,,,,,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",,,,,,,,,,,,,no,no,C5 H11 N O2,117.14634,117.0789786025,122.0957527915,118.0760134957,123.0927876847,bmse000990.png,png,,,bmse000990.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000991,19613,1,PubChem,ADP,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",,,,,,,,,,,,,no,yes,C10 H15 N5 O10 P2,427.2011220000,427.029414749,437.062963127,432.014589215,442.0481375925,bmse000991.png,png,,,bmse000991.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000992,19627,1,PubChem,AMP,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",,,,,,,,,,,,,no,yes,C10 H14 N5 O7 P,347.2212210000,347.06308434,357.096632718,352.048258806,362.0818071841,bmse000992.png,png,,,bmse000992.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000993,19641,1,PubChem,ATP,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",,,,,,,,,,,,,no,yes,C10 H16 N5 O13 P3,507.1810230000,506.995745157,517.029293535,511.980919623,522.0144680009,bmse000993.png,png,,,bmse000993.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000994,19655,1,PubChem,L-Alanine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",,,,,,,,,,,,,no,no,C3 H7 N O2,89.0931800000,89.0476784741,92.0577429875,90.0447133673,93.0547778807,bmse000994.png,png,,,bmse000994.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000995,19669,1,PubChem,Adenine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",,,,,,,,,,,,,no,yes,C5 H5 N5,135.1267000000,135.054495186,140.071269376,140.039669652,145.0564438415,bmse000995.png,png,,,bmse000995.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000996,19683,1,PubChem,Adenosine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",,,,,,,,,,,,,no,yes,C10 H13 N5 O4,267.2413200000,267.096753932,277.13030231,272.081928398,282.1154767757,bmse000996.png,png,,,bmse000996.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000997,19697,1,PubChem,Betaine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3",,,,,,,,,,,,,no,no,C5 H11 N O2,117.1463400000,117.078978603,122.095752792,118.076013496,123.0927876847,bmse000997.png,png,,,bmse000997.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000998,19711,1,PubChem,Chorismic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1",,,,,,,,,,,,,no,no,C10 H10 O6,226.1828000000,226.047738054,236.081286432,226.047738054,236.081286432,bmse000998.png,png,,,bmse000998.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse000999,19725,1,PubChem,Creatine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)",,,,,,,,,,,,,no,no,C4 H9 N3 O2,131.1331600000,131.069476549,135.0828959,134.060581228,138.0740005795,bmse000999.png,png,,,bmse000999.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001000,19739,1,PubChem,N-Acetyl-L-Glutamine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1",,,,,,,,,,,,,no,no,C7 H12 N2 O4,188.1811800000,188.079706884,195.103190749,190.07377667,197.097260535,bmse001000.png,png,,,bmse001000.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001001,19753,1,PubChem,Creatinine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",,,,,,,,,,,,,no,no,C4 H7 N3 O,113.1178800000,113.058911862,117.072331214,116.050016542,120.0634358932,bmse001001.png,png,,,bmse001001.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001002,19767,1,PubChem,L-Carnosine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1",,,,,,,,,,,,,no,yes,C9 H14 N4 O3,226.2324600000,226.106590337,235.136783877,230.094729909,239.1249234495,bmse001002.png,png,,,bmse001002.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001003,19781,1,PubChem,Choline,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1",,,,,,,,,,,,,no,no,C5 H14 N O +,104.1702114201,104.1075390767,109.1243132657,105.10402539,110.1213481589,bmse001003.png,png,,,bmse001003.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001004,19795,1,PubChem,L-Anserine,non-polymer,bmse000776,,,,,,,,,,,,,,,"InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1",,,,,,,,,,,,,no,yes,C10 H16 N4 O3,240.25904,240.1222404007,250.1557887787,244.1103799735,254.1439283515,bmse001004.png,png,,,bmse001004.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001005,19809,1,PubChem,D-(-)-Fructose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m1/s1",,,,,,,,,,,,,no,no,C6 H12 O6,180.1558800000,180.063388118,186.083517145,180.063388118,186.083517145,bmse001005.png,png,,,bmse001005.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001006,19824,1,PubChem,D-(+)-Galactose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1",,,,,,,,,,,,,no,no,C6 H12 O6,180.1558800000,180.063388118,186.083517145,180.063388118,186.083517145,bmse001006.png,png,,,bmse001006.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001007,19839,1,PubChem,D-Sorbitol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1",,,,,,,,,,,,,no,no,C6 H14 O6,182.1717600000,182.079038182,188.099167209,182.079038182,188.099167209,bmse001007.png,png,,,bmse001007.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001008,19854,1,PubChem,D-Allose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1",,,,,,,,,,,,,no,no,C6 H12 O6,180.1558800000,180.063388118,186.083517145,180.063388118,186.083517145,bmse001008.png,png,,,bmse001008.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001009,19869,1,,Fludrocortisone,non-polymer,bmse000987,,,,,,,,,,,,,,,"InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1",,,,,,,,,,,,,no,no,C21 H29 O5 F,380.4503632,380.1999022414,401.2703538352,380.1999022414,401.2703538352,bmse001009.png,png,,,bmse001009.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001010,19883,1,,Harmalol,non-polymer,bmse000988,,,,,,,,,,,,,,,"InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,13-14H,4-5H2,1H3",,,,,,,,,,,,,no,yes,C12 H12 N2 O,200.23648,200.0949630177,212.1352210713,202.0890328041,214.1292908577,bmse001010.png,png,,,bmse001010.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001011,19897,1,,EGTA,non-polymer,bmse001011,,,,,,,,,,,,,,,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",,,,,,,,,,,,,no,no,C14 H24 N2 O10,380.34776,380.1430950018,394.190062731,382.1371647882,396.1841325174,bmse001011.png,png,,,bmse001011.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001012,19910,1,PubChem,D-(-)-Fructose,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m1/s1",,,,,,,,,,,,,no,no,C6 H12 O6,180.1558800000,180.063388118,186.083517145,180.063388118,186.083517145,bmse001012.png,png,,,bmse001012.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001013,19924,1,PubChem,L-Glutamic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",,,,,,,,,,,,,no,no,C5 H9 N O4,147.1292600000,147.053157782,152.069931972,148.050192676,153.0669668647,bmse001013.png,png,,,bmse001013.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001014,19938,1,PubChem,L-Glutamine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1",,,,,,,,,,,,,no,no,C5 H10 N2 O3,146.1445000000,146.069142198,151.085916387,148.063211984,153.0799861731,bmse001014.png,png,,,bmse001014.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001015,19952,1,PubChem,L-Histidine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",,,,,,,,,,,,,no,yes,C6 H9 N3 O2,155.1545600000,155.069476549,161.089605576,158.060581228,164.0807102551,bmse001015.png,png,,,bmse001015.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001016,19966,1,PubChem,L-Phenylalanine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",,,,,,,,,,,,,no,yes,C9 H11 N O2,165.1891400000,165.078978603,174.109172143,166.076013496,175.1062070359,bmse001016.png,png,,,bmse001016.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001017,19980,1,PubChem,L-Tryptophan,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",,,,,,,,,,,,,no,yes,C11 H12 N2 O2,204.2251800000,204.08987764,215.126780856,206.083947426,217.120850642,bmse001017.png,png,,,bmse001017.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001018,19994,1,PubChem,Guanosine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",,,,,,,,,,,,,no,yes,C10 H13 N5 O5,283.2407200000,283.091668554,293.125216932,288.07684302,298.1103913978,bmse001018.png,png,,,bmse001018.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001019,20008,1,PubChem,beta-Alanine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",,,,,,,,,,,,,no,no,C3 H7 N O2,89.0931800000,89.0476784741,92.0577429875,90.0447133673,93.0547778807,bmse001019.png,png,,,bmse001019.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001020,20022,1,PubChem,Cytidine,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",,,,,,,,,,,,,no,yes,C9 H13 N3 O5,243.2166200000,243.085520543,252.115714084,246.076625223,255.1068187632,bmse001020.png,png,,,bmse001020.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001021,20036,1,,11-Ketoetiocholanolone,non-polymer,bmse001021,,,,,,,,,,,,,,,"InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12-,13+,14+,17-,18+,19+/m1/s1",,,,,,,,,,,,,no,no,C19 H28 O3,304.42382,304.2038447651,323.2675866833,304.2038447651,323.2675866833,bmse001021.png,png,,,bmse001021.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001022,20051,1,,3-Deazauridine,non-polymer,bmse001022,,,,,,,,,,,,,,,"InChI=1S/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-3,6,8-10,12-13,15-16H,4H2/t6-,8-,9-,10-/m1/s1",,,,,,,,,,,,,no,yes,C10 H13 N O6,243.21332,243.0742871551,253.1078355331,244.0713220483,254.1048704263,bmse001022.png,png,,,bmse001022.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001023,20066,1,,D-(+)-Glucuronic acid G-lactone,non-polymer,bmse001023,,,,,,,,,,,,,,,"InChI=1S/C6H8O6/c7-1-3-4(12-5(1)9)2(8)6(10)11-3/h1-5,7-9H/t1-,2-,3-,4-,5-/m1/s1",,,,,,,,,,,,,no,no,C6 H8 O6,176.12412,176.0320879894,182.0522170162,176.0320879894,182.0522170162,bmse001023.png,png,,,bmse001023.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001024,20081,1,,UDP Galactose,non-polymer,bmse001024,,,,,,,,,,,,,,,"InChI=1S/C15H24N2O17P2.2Na/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25;;/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25);;/q;2*+1/p-2/t5-,6-,8+,9-,10+,11-,12-,13?,14?;;/m1../s1",,,,,,,,,,,,,no,yes,C15 H22 N2 O17 Na2 P2,610.265442,610.0189096523,625.0692322193,612.0129794387,627.0633020057,bmse001024.png,png,,,bmse001024.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001025,20096,1,,2-Isopropylmalic acid,non-polymer,bmse001025,,,,,,,,,,,,,,,"InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m0/s1",,,,,,,,,,,,,no,yes,C7 H12 O5,176.16718,176.0684734957,183.0919573603,176.0684734957,183.0919573603,bmse001025.png,png,,,bmse001025.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001026,20110,1,,L-alpha-Lysophosphatidylcholine,non-polymer,bmse001026,,,,,,,,,,,,,,,"InChI=1S/C9H20NO7P/c1-10(2,3)4-5-16-18(13,14)17-7-9(6-11)15-8-12/h8-9,11H,4-7H2,1-3H3/p+1/t9-/m1/s1",,,,,,,,,,,,,no,no,C9 H21 N O7 P +,286.239301,286.105563544,295.1357570842,287.1025984372,296.1327919774,bmse001026.png,png,,,bmse001026.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001027,20123,1,,L-alpha-Phosphatidylcholine,non-polymer,bmse001027,,,,,,,,,,,,,,,"InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/b16-14+,21-20+/t40-/m1/s1",,,,,,,,,,,,,no,no,C42 H80 N O8 P,758.060261,757.56215506,799.7030582476,758.5591899532,800.7000931408,bmse001027.png,png,,,bmse001027.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001112,20458,BMET001112,BMRB,1-Kestose,non-polymer,BMET001112,,,2016-02-16,,,,,,,66,34,,,,"InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1",,,,,,,,,,,,0,no,no,C18H32O16,504.43708,504.169034944001,522.229422028001,504.169034944001,522.229422028001,bmse001112.png,png,,,bmse001112.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001129,20810,BMET001129,BMRB,Scopoletin,non-polymer,BMET001129,,,2016-02-16,,,,,,,22,14,,,,"InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,12H,1H3",,,,,,,,,,,,0,no,yes,C10H8O4,192.16812,192.042258736,202.075807116,192.042258736,202.075807116,bmse001129.png,png,,,bmse001129.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001028,20136,1,,L-alpha-Phosphatidyl-DL-glycerol,non-polymer,bmse001028,,,,,,,,,,,,,,,"InChI=1S/C78H143O12P/c1-5-9-13-17-21-25-29-33-37-39-43-47-51-55-59-63-67-77(81)89-73(69-85-75(79)65-61-57-53-49-45-41-35-31-27-23-19-15-11-7-3)71-87-91(83,84)88-72-74(70-86-76(80)66-62-58-54-50-46-42-36-32-28-24-20-16-12-8-4)90-78(82)68-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2/h21-22,25-26,33-34,37-38,73-74H,5-20,23-24,27-32,35-36,39-72H2,1-4H3,(H,83,84)/b25-21-,26-22-,37-33-,38-34-/t73-,74-/m1/s1",,,,,,,,,,,,,no,no,C78 H143 O12 P,1303.936581,1303.0317165655,1381.2933939139,1303.0317165655,1381.2933939139,bmse001028.png,png,standards/L_alpha_phosphatidyl_DL_glycerol/lit/bmse001028.mol,MDL,bmse001028.mol,mol,,,,,,,,,,,,,,"The long chain fatty acids for this molecule are not the only possibilities
for the R groups. They were added here because NMR-STAR does not currently
support generalized R-groups. (21 Feb. 2013)",,
chem_comp,chem_comp_1,bmse001029,20151,1,,4-chlorobenzaldehyde,non-polymer,bmse001029,,,,,,,,,,,,,,,InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H,,,,,,,,,,,,,no,yes,C7 H5 O Cl,140.567,140.0028924926,147.0263763572,140.0028924926,147.0263763572,bmse001029.png,png,,,bmse001029.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001030,20164,1,,chlorobenzene,non-polymer,bmse001030,,,,,,,,,,,,,,,InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,,,,,,,,,,,,,no,yes,C6 H5 Cl,112.5569,112.0079778705,118.0281068973,112.0079778705,118.0281068973,bmse001030.png,png,,,bmse001030.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001031,20177,1,,"2,3-dihydro-2-oxofuran-5-acetate",non-polymer,bmse001031,,,,,,,,,,,,,,,"InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)/p-1",,,,,,,,,,,,,no,yes,C6 H5 O4,141.1015,141.0187836489,147.0389126757,141.0187836489,147.0389126757,bmse001031.png,png,,,bmse001031.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001032,20191,1,,11-Ketoetiocholanolone,non-polymer,bmse001021,,,,,,,,,,,,,,,"InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12-,13+,14+,17-,18+,19+/m1/s1",,,,,,,,,,,,,no,no,C19 H28 O3,304.42382,304.2038447651,323.2675866833,304.2038447651,323.2675866833,bmse001032.png,png,,,bmse001032.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001100,20206,BMET001100,BMRB,"2-methyl-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid",non-polymer,BMET001100,,,2016-02-16,,,,,,,20,10,,,,"InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1",,,,,,,,,,,,0,no,no,C6H10N2O2,142.1558,142.07422757,148.094356598,144.068297356,150.088426384,bmse001100.png,png,,,bmse001100.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001101,20227,BMET001101,BMRB,Isovelleral,non-polymer,BMET001101,,,2016-02-16,,,,,,,37,17,,,,"InChI=1S/C15H20O2/c1-13(2)5-10-4-11(7-16)15(9-17)8-14(15,3)12(10)6-13/h4,7,9-10,12H,5-6,8H2,1-3H3/t10-,12+,14-,15-/m1/s1",,,,,,,,,,,,0,no,no,C15H20O2,232.3181,232.14632988,247.19665245,232.14632988,247.19665245,bmse001101.png,png,,,bmse001101.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001102,20248,BMET001102,BMRB,(Z)-octadec-11-enoic acid,non-polymer,BMET001102,,,2016-02-16,,,,,,,54,20,,,,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7-",,,,,,,,,,,,0,no,no,C18H34O2,282.46136,282.255880328001,300.316267412001,282.255880328001,300.316267412001,bmse001102.png,png,,,bmse001102.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001103,20269,BMET001103,BMRB,"5,7-dihydroxy-2-phenylchromen-4-one",non-polymer,BMET001103,,,2016-02-16,,,,,,,29,19,,,,"InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H",,,,,,,,,,,,0,no,yes,C15H10O4,254.2375,254.0579088,269.10823137,254.0579088,269.10823137,bmse001103.png,png,,,bmse001103.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001104,20290,BMET001104,BMRB,PENTYL BENZOATE,non-polymer,BMET001104,,,2016-02-16,,,,,,,30,14,,,,"InChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3",,,,,,,,,,,,0,no,yes,C12H16O2,192.25424,192.115029752,204.155287808,192.115029752,204.155287808,bmse001104.png,png,,,bmse001104.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001105,20311,BMET001105,BMRB,tetraoleoylcardiolipin,non-polymer,BMET001105,,,2016-02-16,,,,,,,250,100,,,,"InChI=1S/C81H150O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,75-77,82H,5-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/b37-33-,38-34-,39-35-,40-36-/t76-,77-/m1/s1",,,,,,,,,,,,0,no,no,C81H150O17P2,1457.995022,1457.0348266,1538.306568478,1457.0348266,1538.306568478,bmse001105.png,png,,,bmse001105.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001106,20332,BMET001106,BMRB,"5,10,15,20-Tetraphenyl-21H,23H-porphine zinc",non-polymer,BMET001106,,,2016-02-16,,,,,,,77,49,,,,"InChI=1S/C44H28N4.Zn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;",,,,,,,,,,,,0,no,yes,C44H28N4Zn,678.099919999999,676.160538916001,720.308151788,680.148678488001,724.29629136,bmse001106.png,png,,,bmse001106.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001107,20353,BMET001107,BMRB,L-alpha-phosphatidylinositol,non-polymer,BMET001107,,,2016-02-16,,,,,,,135,57,,,,"InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38-43,46-50H,3-10,12,14-16,19-34H2,1-2H3,(H,51,52)/p-1/b13-11-,18-17-/t35-,38-,39-,40+,41+,42+,43-/m0/s1",,,,,,,,,,,,-1,no,no,C43H78O13P-,834.045380999998,833.518004186002,876.662262220001,833.518004186002,876.662262220001,bmse001107.png,png,,,bmse001107.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001108,20374,BMET001108,BMRB,Nonanal,non-polymer,BMET001108,,,2016-02-16,,,,,,,28,10,,,,"InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3",,,,,,,,,,,,0,no,no,C9H18O,142.23862,142.135765196,151.165958738,142.135765196,151.165958738,bmse001108.png,png,,,bmse001108.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001109,20395,BMET001109,BMRB,Sphingomyelin,non-polymer,BMET001109,,,2016-02-16,,,,,,,127,48,,,,"InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+/t37-,38+/m1/s1",,,,,,,,,,,,0,no,no,C39H79N2O6P,703.028120999997,702.567574888002,741.698413570002,704.561644674002,743.692483356002,bmse001109.png,png,,,bmse001109.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001110,20416,BMET001110,BMRB,Sodium glycochenodeoxycholate,non-polymer,BMET001110,,,2016-02-16,,,,,,,75,33,,,,"InChI=1S/C26H43NO5.Na/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29;/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32);/q;+1/p-1/t15-,16+,17-,18-,19+,20-,21-,24+,25-,26-;/m1./s1",,,,,,,,,,,,0,no,no,C26H42NNaO5,471.60515,471.296067730001,497.383293518001,472.293102623001,498.380328411001,bmse001110.png,png,,,bmse001110.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001111,20437,BMET001111,BMRB,"4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene",non-polymer,BMET001111,,,2016-02-16,,,,,,,39,15,,,,"InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1",,,,,,,,,,,,0,no,no,C15H24,204.35106,204.187800768,219.238123338,204.187800768,219.238123338,bmse001111.png,png,,,bmse001111.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001148,21206,BMET001148,BMRB,6-Methylhept-5-en-2-one,non-polymer,BMET001148,,,2016-02-16,,,,,,,23,9,,,,"InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3",,,,,,,,,,,,0,no,no,C8H14O,126.19616,126.104465068,134.131303772,126.104465068,134.131303772,bmse001148.png,png,,,bmse001148.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001113,20479,BMET001113,BMRB,"8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol",non-polymer,BMET001113,,,2016-02-16,,,,,,,82,32,,,,"InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1",,,,,,,,,,,,0,no,no,C30H50O2,442.716800000001,442.381080840001,472.481725980002,442.381080840001,472.481725980002,bmse001113.png,png,,,bmse001113.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001114,20500,BMET001114,BMRB,3-(1H-indol-3-yl)prop-2-enoic acid,non-polymer,BMET001114,,,2016-02-16,,,,,,,23,14,,,,"InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+",,,,,,,,,,,,0,no,yes,C11H9NO2,187.19466,187.063328533,198.100231751,188.060363426,199.097266644,bmse001114.png,png,,,bmse001114.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001115,20520,BMET001115,BMRB,"2-[2,3-di(hexanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium",non-polymer,BMET001115,,,2016-02-16,,,,,,,71,30,,,,"InChI=1S/C20H40NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18H,6-17H2,1-5H3/p+1/t18-/m0/s1",,,,,,,,,,,,1,no,no,C20H41NO8P+,454.515201000001,454.256978907001,474.324075667001,455.254013800001,475.321110560001,bmse001115.png,png,,,bmse001115.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001116,20541,BMET001116,BMRB,"16:0 Biotinyl PE,1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine-N-(biotinyl) (sodium salt)",non-polymer,BMET001116,,,2016-02-16,,,,,,,150,63,,,,"InChI=1S/C47H88N3O10PS.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-44(52)57-37-40(60-45(53)34-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-59-61(55,56)58-36-35-48-43(51)32-30-29-31-42-46-41(39-62-42)49-47(54)50-46;/h40-42,46H,3-39H2,1-2H3,(H,48,51)(H,55,56)(H2,49,50,54);/q;+1/p-1/t40-,41+,42+,46+;/m1./s1",,,,,,,,,,,,0,no,no,C47H87N3NaO10PS,940.236310999997,939.574747910003,986.732425296002,942.565852589002,989.723529975002,bmse001116.png,png,,,bmse001116.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001117,20562,BMET001117,BMRB,"16:0 Succinyl PE 1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine-N-(succinyl) (sodium salt)",non-polymer,BMET001117,,,2016-02-17,,,,,,,132,55,,,,"InChI=1S/C41H78NO11P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40(46)50-35-37(36-52-54(48,49)51-34-33-42-38(43)31-32-39(44)45)53-41(47)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h37H,3-36H2,1-2H3,(H,42,43)(H,44,45)(H,48,49);/q;+1/p-1/t37-;/m1./s1",,,,,,,,,,,,0,no,no,C41H77NNaO11P,814.013710999998,813.513193200002,854.650741558001,814.510228093002,855.647776451001,bmse001117.png,png,,,bmse001117.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001118,20583,BMET001118,BMRB,"sodium (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) sulfate",non-polymer,BMET001118,,,2016-02-16,,,,,,,55,26,,,,"InChI=1S/C19H30O5S.Na/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18;/h12-16H,3-11H2,1-2H3,(H,21,22,23);/q;+1/p-1/t12-,13-,14+,15+,16+,18+,19+;/m1./s1",,,,,,,,,,,,0,no,no,C19H29NaO5S,392.48533,392.163339309001,411.227081231001,392.163339309001,411.227081231001,bmse001118.png,png,,,bmse001118.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001119,20604,BMET001119,BMRB,[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-trimethylazaniumylethyl phosphate,non-polymer,BMET001119,,,2016-02-16,,,,,,,134,52,,,,"InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1",,,,,,,,,,,,0,no,no,C42H82NO8P,760.076140999997,759.577805219002,801.718708415002,760.574840112002,802.715743308002,bmse001119.png,png,,,bmse001119.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001120,20625,BMET001120,BMRB,"methyl (10E,12Z)-octadeca-10,12-dienoate",non-polymer,BMET001120,,,2016-02-16,,,,,,,55,21,,,,"InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-10H,3-6,11-18H2,1-2H3/b8-7-,10-9+",,,,,,,,,,,,0,no,no,C19H34O2,294.472060000001,294.255880328001,313.319622250001,294.255880328001,313.319622250001,bmse001120.png,png,,,bmse001120.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001121,20646,BMET001121,BMRB,"5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-one",non-polymer,BMET001121,,,2016-02-16,,,,,,,32,20,,,,"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1",,,,,,,,,,,,0,no,yes,C15H12O5,272.25278,272.068473484,287.118796054,272.068473484,287.118796054,bmse001121.png,png,,,bmse001121.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001122,20667,BMET001122,BMRB,"3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one",non-polymer,BMET001122,,,2016-02-16,,,,,,,34,20,,,,"InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2",,,,,,,,,,,,0,no,yes,C15H14O5,274.26866,274.084123548,289.134446118,274.084123548,289.134446118,bmse001122.png,png,,,bmse001122.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001123,20688,BMET001123,BMRB,"(E)-3,7,11,15-tetramethylhexadec-2-en-1-ol",non-polymer,BMET001123,,,2016-02-16,,,,,,,61,21,,,,"InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3",,,,,,,,,,,,0,no,no,C20H40O,296.531000000001,296.307915900001,316.375012660001,296.307915900001,316.375012660001,bmse001123.png,png,,,bmse001123.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001124,20708,BMET001124,BMRB,"5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one",non-polymer,BMET001124,,,2016-02-16,,,,,,,30,20,,,,"InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H",,,,,,,,,,,,0,no,yes,C15H10O5,270.2369,270.05282342,285.10314599,270.05282342,285.10314599,bmse001124.png,png,,,bmse001124.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001125,20729,BMET001125,BMRB,"(2E)-3,7-dimethylocta-2,6-dien-1-ol",non-polymer,BMET001125,,,2016-02-16,,,,,,,29,11,,,,"InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+",,,,,,,,,,,,0,no,no,C10H18O,154.24932,154.135765196,164.169313576,154.135765196,164.169313576,bmse001125.png,png,,,bmse001125.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001126,20750,BMET001126,BMRB,Puromycin dihydrochloride from Streptomyces alboniger,non-polymer,BMET001126,,,2016-02-16,,,,,,,67,36,,,,"InChI=1S/C22H29N7O5.2ClH/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12;;/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32);2*1H/t14-,15+,16+,18+,22+;;/m0../s1",,,,,,,,,,,,0,no,yes,C22H31Cl2N7O5,544.431439999998,543.176372487001,565.250178923001,550.155616738001,572.229423174001,bmse001126.png,png,,,bmse001126.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001127,20771,BMET001127,BMRB,"5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one",non-polymer,BMET001127,,,2016-02-16,,,,,,,36,22,,,,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",,,,,,,,,,,,0,no,yes,C16H14O6,302.27876,302.079038168,318.132715576,302.079038168,318.132715576,bmse001127.png,png,,,bmse001127.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001128,20792,BMET001128,BMRB,"4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol",non-polymer,BMET001128,,,2016-02-16,,,,,,,81,31,,,,"InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22+,25-,26-,28+,29+,30-/m0/s1",,,,,,,,,,,,0,no,no,C30H50O,426.717400000001,426.386166220001,456.486811360002,426.386166220001,456.486811360002,bmse001128.png,png,,,bmse001128.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001130,20831,BMET001130,BMRB,Spectinomycin Hydrochloride,non-polymer,BMET001130,,,2016-02-16,,,,,,,47,23,,,,"InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1",,,,,,,,,,,,0,no,no,C14H24N2O7,332.34956,332.158351118001,346.205318850001,334.152420904001,348.199388636001,bmse001130.png,png,,,bmse001130.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001131,20852,BMET001131,BMRB,"1,3,3-trimethyl-2-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene",non-polymer,BMET001131,,,2016-02-16,,,,,,,96,40,,,,"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11-,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+",,,,,,,,,,,,0,no,no,C40H56,536.872639999999,536.438201792002,576.572395312002,536.438201792002,576.572395312002,bmse001131.png,png,,,bmse001131.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001132,20873,BMET001132,BMRB,Chenodeoxycholic acid,non-polymer,BMET001132,,,2016-02-16,,,,,,,68,28,,,,"InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1",,,,,,,,,,,,0,no,no,C24H40O4,392.572000000001,392.292659760001,416.373175872001,392.292659760001,416.373175872001,bmse001132.png,png,,,bmse001132.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001133,20893,BMET001133,BMRB,N-(4-aminobutyl)acetamide,non-polymer,BMET001133,,,2016-02-16,,,,,,,23,9,,,,"InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)",,,,,,,,,,,,0,no,no,C6H14N2O,130.18816,130.110613078,136.130742106,132.104682864,138.124811892,bmse001133.png,png,,,bmse001133.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001134,20913,BMET001134,BMRB,Formiminoglycine,non-polymer,BMET001134,,,2016-02-16,,,,,,,13,7,,,,"InChI=1S/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7)",,,,,,,,,,,,0,no,no,C3H6N2O2,102.09194,102.042927442,105.052991956,104.036997228,107.047061742,bmse001134.png,png,,,bmse001134.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001135,20934,BMET001135,BMRB,"17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one",non-polymer,BMET001135,,,2016-02-16,,,,,,,51,23,,,,"InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1",,,,,,,,,,,,0,no,no,C21H28O2,312.44582,312.208930136001,333.279381734001,312.208930136001,333.279381734001,bmse001135.png,png,,,bmse001135.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001136,20955,BMET001136,BMRB,"5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol",non-polymer,BMET001136,,,2016-02-16,,,,,,,29,17,,,,"InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+",,,,,,,,,,,,0,no,yes,C14H12O3,228.24328,228.078644244,242.125611976,228.078644244,242.125611976,bmse001136.png,png,,,bmse001136.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001137,20976,BMET001137,BMRB,2-[hydroxy-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium,non-polymer,BMET001137,,,2016-02-16,,,,,,,88,35,,,,"InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1/b13-12-/t25-/m1/s1",,,,,,,,,,,,1,no,no,C26H53NO7P+,522.675281,522.355964671002,548.443190459002,523.352999564001,549.440225352002,bmse001137.png,png,,,bmse001137.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001138,20997,BMET001138,BMRB,"3,7-Dimethylocta-1,6-dien-3-ol",non-polymer,BMET001138,,,2016-02-16,,,,,,,29,11,,,,"InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m1/s1",,,,,,,,,,,,0,no,no,C10H18O,154.24932,154.135765196,164.169313576,154.135765196,164.169313576,bmse001138.png,png,,,bmse001138.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001139,21018,BMET001139,BMRB,"13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol",non-polymer,BMET001139,,,2016-02-16,,,,,,,45,21,,,,"InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1",,,,,,,,,,,,0,no,yes,C18H24O3,288.38136,288.172544628001,306.232931712001,288.172544628001,306.232931712001,bmse001139.png,png,,,bmse001139.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001140,21038,BMET001140,BMRB,"2,3-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one",non-polymer,BMET001140,,,2016-02-16,,,,,,,43,21,,,,"InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1",,,,,,,,,,,,0,no,yes,C18H22O3,286.36548,286.156894564001,304.217281648001,286.156894564001,304.217281648001,bmse001140.png,png,,,bmse001140.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001141,21059,BMET001141,BMRB,"2-methylnaphthalene-1,4-dione",non-polymer,BMET001141,,,2016-02-16,,,,,,,21,13,,,,"InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3",,,,,,,,,,,,0,no,yes,C11H8O2,172.18002,172.052429496,183.089332714,172.052429496,183.089332714,bmse001141.png,png,,,bmse001141.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001142,21080,BMET001142,BMRB,2-amino-3-hydroxybutanoic acid,non-polymer,BMET001142,,,2016-02-16,,,,,,,17,8,,,,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1",,,,,,,,,,,,0,no,no,C4H9NO3,119.11916,119.058243153,123.071662505,120.055278046,124.068697398,bmse001142.png,png,,,bmse001142.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001143,21101,BMET001143,BMRB,Rutin trihydrate,non-polymer,BMET001143,,,2016-02-16,,,,,,,82,46,,,,"InChI=1S/C27H30O16.3H2O/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9;;;/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3;3*1H2/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-;;;/m0.../s1",,,,,,,,,,,,0,no,yes,C27H36O19,664.563339999999,664.185078932001,691.275659558001,664.185078932001,691.275659558001,bmse001143.png,png,,,bmse001143.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001144,21122,BMET001144,BMRB,2-amino-3-(3H-imidazol-4-yl)propanoic acid,non-polymer,BMET001144,,,2016-02-16,,,,,,,20,11,,,,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m1/s1",,,,,,,,,,,,0,no,yes,C6H9N3O2,155.15456,155.069476543,161.089605571,158.060581222,164.08071025,bmse001144.png,png,,,bmse001144.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001145,21143,BMET001145,BMRB,"(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid",non-polymer,BMET001145,,,2016-02-16,,,,,,,50,20,,,,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",,,,,,,,,,,,0,no,no,C18H30O2,278.4296,278.224580200001,296.284967284001,278.224580200001,296.284967284001,bmse001145.png,png,,,bmse001145.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001146,21164,BMET001146,BMRB,"(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid",non-polymer,BMET001146,,,2016-02-16,,,,,,,52,22,,,,"InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-",,,,,,,,,,,,0,no,no,C20H30O2,302.451,302.224580200001,322.291676960001,302.224580200001,322.291676960001,bmse001146.png,png,,,bmse001146.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001147,21185,BMET001147,BMRB,"2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol",non-polymer,BMET001147,,,2016-02-16,,,,,,,35,21,,,,"InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1",,,,,,,,,,,,0,no,yes,C15H14O6,290.26806,290.079038168,305.129360738,290.079038168,305.129360738,bmse001147.png,png,,,bmse001147.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001149,21227,BMET001149,BMRB,"17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol",non-polymer,BMET001149,,,2016-02-16,,,,,,,49,23,,,,"InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1",,,,,,,,,,,,0,no,yes,C21H26O2,310.42994,310.193280072001,331.263731670001,310.193280072001,331.263731670001,bmse001149.png,png,,,bmse001149.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001150,21248,BMET001150,BMRB,"4-amino-1,2-oxazolidin-3-one",non-polymer,BMET001150,,,2016-02-16,,,,,,,13,7,,,,"InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1",,,,,,,,,,,,0,no,no,C3H6N2O2,102.09194,102.042927442,105.052991956,104.036997228,107.047061742,bmse001150.png,png,,,bmse001150.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001151,21267,BMET001151,BMRB,Methyldisulfanylmethane,non-polymer,BMET001151,,,2016-02-16,,,,,,,10,4,,,,InChI=1S/C2H6S2/c1-3-4-2/h1-2H3,,,,,,,,,,,,0,no,no,C2H6S2,94.19904,93.991092192,95.997801868,93.991092192,95.997801868,bmse001151.png,png,,,bmse001151.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001152,21285,BMET001152,BMRB,methylsulfanyldisulfanylmethane,non-polymer,BMET001152,,,2016-02-16,,,,,,,11,5,,,,InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3,,,,,,,,,,,,0,no,no,C2H6S3,126.26404,125.963163192,127.969872868,125.963163192,127.969872868,bmse001152.png,png,,,bmse001152.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001153,21305,BMET001153,BMRB,(~)-Eburnamonine,non-polymer,BMET001153,,,2016-02-16,,,,,,,44,22,,,,"InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m1/s1",,,,,,,,,,,,0,no,yes,C19H22N2O,294.39078,294.173213334001,313.236955256001,296.167283120001,315.231025042001,bmse001153.png,png,,,bmse001153.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001154,21326,BMET001154,BMRB,2-methyl-5-propan-2-ylphenol,non-polymer,BMET001154,,,2016-02-16,,,,,,,25,11,,,,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3",,,,,,,,,,,,0,no,yes,C10H14O,150.21756,150.104465068,160.138013448,150.104465068,160.138013448,bmse001154.png,png,,,bmse001154.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001155,21347,BMET001155,BMRB,"3,7-Dimethyloct-6-en-1-ol",non-polymer,BMET001155,,,2016-02-16,,,,,,,31,11,,,,"InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m0/s1",,,,,,,,,,,,0,no,no,C10H20O,156.2652,156.15141526,166.18496364,156.15141526,166.18496364,bmse001155.png,png,,,bmse001155.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001156,21368,BMET001156,BMRB,"(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione",non-polymer,BMET001156,,,2016-02-16,,,,,,,47,27,,,,"InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3",,,,,,,,,,,,0,no,yes,C21H20O6,368.3799,368.125988360001,389.196439958001,368.125988360001,389.196439958001,bmse001156.png,png,,,bmse001156.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001157,21389,BMET001157,BMRB,"4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol",non-polymer,BMET001157,,,2016-02-16,,,,,,,44,22,,,,"InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12+",,,,,,,,,,,,0,no,yes,C18H22O4,302.36488,302.151809184001,320.212196268001,302.151809184001,320.212196268001,bmse001157.png,png,,,bmse001157.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001158,21410,BMET001158,BMRB,2-amino-4-ethylsulfanylbutanoic acid,non-polymer,BMET001158,,,2016-02-16,,,,,,,23,10,,,,"InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",,,,,,,,,,,,0,no,no,C6H13NO2S,163.23792,163.066699661,169.086828689,164.063734554,170.083863582,bmse001158.png,png,,,bmse001158.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001159,21431,BMET001159,BMRB,7-Hydroxyflavone,non-polymer,BMET001159,,,2016-02-16,,,,,,,28,18,,,,"InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,17H",,,,,,,,,,,,0,no,yes,C15H10O3,238.2381,238.06299418,253.11331675,238.06299418,253.11331675,bmse001159.png,png,,,bmse001159.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001160,21452,BMET001160,BMRB,3-oxo-N-(2-oxooxolan-3-yl)dodecanamide,non-polymer,BMET001160,,,2016-02-16,,,,,,,48,21,,,,"InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/t14-/m0/s1",,,,,,,,,,,,0,no,no,C16H27NO4,297.38988,297.194008349001,313.247685757001,298.191043242001,314.244720650001,bmse001160.png,png,,,bmse001160.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001161,21473,BMET001161,BMRB,"3-acetamido-5-(acetyl-methylamino)-2,4,6-triiodo-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide",non-polymer,BMET001161,,,2016-02-16,,,,,,,54,32,,,,"InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7-,13-,15-,16-,18?/m1/s1",,,,,,,,,,,,0,no,yes,C18H22I3N3O8,789.09599,788.854108679,806.914495763,791.845213358,809.905600441999,bmse001161.png,png,,,bmse001161.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001162,21494,BMET001162,BMRB,AZULENE,non-polymer,BMET001162,,,2016-02-16,,,,,,,18,10,,,,InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H,,,,,,,,,,,,0,no,yes,C10H8,128.17052,128.062600256,138.096148636,128.062600256,138.096148636,bmse001162.png,png,,,bmse001162.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001163,21515,BMET001163,BMRB,"3-octadecoxypropane-1,2-diol",non-polymer,BMET001163,,,2016-02-16,,,,,,,68,24,,,,"InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3/t21-/m0/s1",,,,,,,,,,,,0,no,no,C21H44O3,344.572260000001,344.329045268001,365.399496866001,344.329045268001,365.399496866001,bmse001163.png,png,,,bmse001163.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001164,21535,BMET001164,BMRB,"3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one",non-polymer,BMET001164,,,2016-02-16,,,,,,,44,22,,,,"InChI=1S/C18H22O4/c1-18-5-4-11-10-3-2-9(19)6-13(10)15(20)7-12(11)14(18)8-16(21)17(18)22/h2-3,6,11-12,14,16-17,19,21-22H,4-5,7-8H2,1H3/t11-,12-,14+,16-,17+,18+/m1/s1",,,,,,,,,,,,0,no,yes,C18H22O4,302.36488,302.151809184001,320.212196268001,302.151809184001,320.212196268001,bmse001164.png,png,,,bmse001164.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001165,21556,BMET001165,BMRB,"10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol",non-polymer,BMET001165,,,2016-02-16,,,,,,,76,28,,,,"InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20-,21+,22+,23+,24-,25-,26+,27+/m0/s1",,,,,,,,,,,,0,no,no,C27H48O,388.669420000001,388.370516156001,415.461096782002,388.370516156001,415.461096782002,bmse001165.png,png,,,bmse001165.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001166,21575,BMET001166,BMRB,5-Phenylpentanoic acid,non-polymer,BMET001166,,,2016-02-16,,,,,,,27,13,,,,"InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)",,,,,,,,,,,,0,no,yes,C11H14O2,178.22766,178.099379688,189.136282906,178.099379688,189.136282906,bmse001166.png,png,,,bmse001166.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001167,21596,BMET001167,BMRB,"3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one",non-polymer,BMET001167,,,2016-02-16,,,,,,,31,21,,,,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",,,,,,,,,,,,0,no,yes,C15H10O6,286.2363,286.04773804,301.09806061,286.04773804,301.09806061,bmse001167.png,png,,,bmse001167.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001186,21994,BMET001186,BMRB,"2-methyl-5-propan-2-ylcyclohexa-1,3-diene",non-polymer,BMET001186,,,2016-06-24,,,,,,,26,10,,,,"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m1/s1",,,,,,,,,,,,0,no,no,C10H16,136.23404,136.125200512,146.158748892,136.125200512,146.158748892,bmse001186.png,png,,,bmse001186.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001168,21617,BMET001168,BMRB,(2-hydroxy-3-tetradecanoyloxypropyl) 2-trimethylazaniumylethyl phosphate,non-polymer,BMET001168,,,2016-02-16,,,,,,,77,31,,,,"InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3/t21-/m1/s1",,,,,,,,,,,,0,no,no,C22H46NO7P,467.576901000001,467.301189447001,489.374995883001,468.298224340001,490.372030776001,bmse001168.png,png,,,bmse001168.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001169,21637,BMET001169,BMRB,"3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione",non-polymer,BMET001169,,,2016-02-16,,,,,,,50,22,,,,"InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12-,13+,14+,17-,18+,19+/m1/s1",,,,,,,,,,,,0,no,no,C19H28O3,304.42382,304.203844756001,323.267586678001,304.203844756001,323.267586678001,bmse001169.png,png,,,bmse001169.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001170,21658,BMET001170,BMRB,"17-acetyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one",non-polymer,BMET001170,,,2016-02-16,,,,,,,57,25,,,,"InChI=1S/C21H32O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h13-16,18,23,25H,4-11H2,1-3H3/t13-,14-,15+,16-,18+,19+,20-,21+/m0/s1",,,,,,,,,,,,0,no,no,C21H32O4,348.47638,348.230059504001,369.300511102001,348.230059504001,369.300511102001,bmse001170.png,png,,,bmse001170.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001171,21679,BMET001171,BMRB,"1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone",non-polymer,BMET001171,,,2016-02-16,,,,,,,58,24,,,,"InChI=1S/C21H34O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h14-18,23-24H,4-12H2,1-3H3/t14-,15+,16-,17-,18-,19+,20+,21+/m0/s1",,,,,,,,,,,,0,no,no,C21H34O3,334.49286,334.250794948001,355.321246546001,334.250794948001,355.321246546001,bmse001171.png,png,,,bmse001171.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001172,21700,BMET001172,BMRB,"13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one",non-polymer,BMET001172,,,2016-02-16,,,,,,,41,19,,,,"InChI=1S/C18H22O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h2-5,14-16H,6-11H2,1H3/t14-,15-,16+,18+/m1/s1",,,,,,,,,,,,0,no,yes,C18H22O,254.36668,254.167065324,272.227452408001,254.167065324,272.227452408001,bmse001172.png,png,,,bmse001172.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001173,21721,BMET001173,BMRB,"5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one",non-polymer,BMET001173,,,2016-02-16,,,,,,,33,21,,,,"InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3",,,,,,,,,,,,0,no,yes,C16H12O5,284.26348,284.068473484,300.122150892,284.068473484,300.122150892,bmse001173.png,png,,,bmse001173.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001174,21742,BMET001174,BMRB,Genistein,non-polymer,BMET001174,,,2016-02-16,,,,,,,30,20,,,,"InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H",,,,,,,,,,,,0,no,yes,C15H10O5,270.2369,270.05282342,285.10314599,270.05282342,285.10314599,bmse001174.png,png,,,bmse001174.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001175,21763,BMET001175,BMRB,Tuftsin acetate salt hydrate,non-polymer,BMET001175,,,2016-02-16,,,,,,,75,35,,,,"InChI=1S/C21H40N8O6/c1-12(30)16(23)18(32)27-13(6-2-3-9-22)19(33)29-11-5-8-15(29)17(31)28-14(20(34)35)7-4-10-26-21(24)25/h12-16,30H,2-11,22-23H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26)/t12-,13+,14+,15+,16+/m1/s1",,,,,,,,,,,,0,no,no,C21H40N8O6,500.5923,500.307081040001,521.377532638001,508.283360184001,529.353811782001,bmse001175.png,png,,,bmse001175.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001176,21784,BMET001176,BMRB,"2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one",non-polymer,BMET001176,,,2016-02-16,,,,,,,32,22,,,,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",,,,,,,,,,,,0,no,yes,C15H10O7,302.2357,302.04265266,317.09297523,302.04265266,317.09297523,bmse001176.png,png,,,bmse001176.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001177,21805,BMET001177,BMRB,Protoporphyrin IX,non-polymer,BMET001177,,,2016-02-16,,,,,,,76,42,,,,"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-",,,,,,,,,,,,0,no,yes,C34H34N4O4,562.658159999998,562.258005588001,596.372070080001,566.246145160001,600.360209652001,bmse001177.png,png,,,bmse001177.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001178,21826,BMET001178,BMRB,"(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid",non-polymer,BMET001178,,,2016-06-08,,,,,,,54,22,,,,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",,,,,,,,,,,,0,no,no,C20H32O2,304.46688,304.240230264001,324.307327024001,304.240230264001,324.307327024001,bmse001178.png,png,,,bmse001178.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001179,21847,BMET001179,BMRB,"3,4,5-trihydroxycyclohexene-1-carboxylic acid",non-polymer,BMET001179,,,2016-06-23,,,,,,,22,12,,,,"InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1",,,,,,,,,,,,0,no,no,C7H10O5,174.1513,174.05282342,181.076307286,174.05282342,181.076307286,bmse001179.png,png,,,bmse001179.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001180,21868,BMET001180,BMRB,4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-4-ol hydrate,non-polymer,BMET001180,,,2016-06-24,,,,,,,32,12,,,,"InChI=1S/C10H18O.H2O/c1-7(2)10-5-4-9(3,11)8(10)6-10;/h7-8,11H,4-6H2,1-3H3;1H2/t8-,9-,10-;/m1./s1",,,,,,,,,,,,0,no,no,C10H20O2,172.2646,172.14632988,182.17987826,172.14632988,182.17987826,bmse001180.png,png,,,bmse001180.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001181,21889,BMET001181,BMRB,3-Methylbutanal,non-polymer,BMET001181,,,2016-06-24,,,,,,,16,6,,,,"InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3",,,,,,,,,,,,0,no,no,C5H10O,86.1323000000001,86.07316494,91.08993913,86.07316494,91.08993913,bmse001181.png,png,,,bmse001181.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001182,21910,BMET001182,BMRB,"1-(1H-indol-3-yl)-N,N-dimethylmethanamine",non-polymer,BMET001182,,,2016-06-24,,,,,,,27,13,,,,"InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3",,,,,,,,,,,,0,no,yes,C11H14N2,174.24226,174.115698458,185.152601676,176.109768244,187.146671462,bmse001182.png,png,,,bmse001182.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001183,21931,BMET001183,BMRB,"6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid",non-polymer,BMET001183,,,2016-06-24,,,,,,,42,20,,,,"InChI=1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/t14-,16-,17+/m1/s1",,,,,,,,,,,,0,no,yes,C17H22O3,274.35478,274.156894564,291.213926810001,274.156894564,291.213926810001,bmse001183.png,png,,,bmse001183.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001184,21952,BMET001184,BMRB,Chartreusin from Streptomyces chartreusis,non-polymer,BMET001184,,,2016-06-24,,,,,,,78,46,,,,"InChI=1S/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3/t11-,12-,21+,22+,24+,25-,27+,28-,31-,32+/m1/s1",,,,,,,,,,,,0,no,yes,C32H32O14,640.588079999999,640.179205704001,672.286560520001,640.179205704001,672.286560520001,bmse001184.png,png,,,bmse001184.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001185,21973,BMET001185,BMRB,"4,7,7-trimethyl-8-oxabicyclo[2.2.2]octane",non-polymer,BMET001185,,,2016-06-24,,,,,,,29,11,,,,"InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+",,,,,,,,,,,,0,no,no,C10H18O,154.24932,154.135765196,164.169313576,154.135765196,164.169313576,bmse001185.png,png,,,bmse001185.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001187,22015,BMET001187,BMRB,"5-hydroxy-2-methylnaphthalene-1,4-dione",non-polymer,BMET001187,,,2016-06-24,,,,,,,22,14,,,,"InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3",,,,,,,,,,,,0,no,yes,C11H8O3,188.17942,188.047344116,199.084247334,188.047344116,199.084247334,bmse001187.png,png,,,bmse001187.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001188,22036,BMET001188,BMRB,2-(4-hydroxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol,non-polymer,BMET001188,,,2016-06-24,,,,,,,38,20,,,,"InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2",,,,,,,,,,,,0,no,yes,C18H18O2,266.33432,266.130679816,284.191066900001,266.130679816,284.191066900001,bmse001188.png,png,,,bmse001188.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001189,22057,BMET001189,BMRB,2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol,non-polymer,BMET001189,,,2016-06-24,,,,,,,38,20,,,,"InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2",,,,,,,,,,,,0,no,yes,C18H18O2,266.33432,266.130679816,284.191066900001,266.130679816,284.191066900001,bmse001189.png,png,,,bmse001189.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001190,22078,BMET001190,BMRB,Ellagic acid,non-polymer,BMET001190,,,2016-06-24,,,,,,,28,22,,,,"InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H",,,,,,,,,,,,0,no,yes,C14H6O8,302.19264,302.006267152,316.053234884,302.006267152,316.053234884,bmse001190.png,png,,,bmse001190.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001191,22099,BMET001191,BMRB,5-Methylfuran-2-carbaldehyde,non-polymer,BMET001191,,,2016-06-24,,,,,,,14,8,,,,"InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3",,,,,,,,,,,,0,no,yes,C6H6O2,110.11064,110.036779432,116.05690846,110.036779432,116.05690846,bmse001191.png,png,,,bmse001191.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001192,22120,BMET001192,BMRB,"5-CHLORO-2-(2,4-DICHLOROPHENOXY)PHENOL",non-polymer,BMET001192,,,2016-06-24,,,,,,,24,17,,,,"InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H",,,,,,,,,,,,0,no,yes,C12H7Cl3O2,289.54178,287.951162504,299.99142056,287.951162504,299.99142056,bmse001192.png,png,,,bmse001192.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001193,22141,BMET001193,BMRB,Berberine chloride,non-polymer,BMET001193,,,2016-06-24,,,,,,,44,26,,,,"InChI=1S/C20H18NO4.ClH/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;/h3-4,7-10H,5-6,11H2,1-2H3;1H/q+1;/p-1",,,,,,,,,,,,0,no,yes,C20H18ClNO4,371.81422,371.092435741,391.159532501001,372.089470634001,392.156567394001,bmse001193.png,png,,,bmse001193.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001194,22162,BMET001194,BMRB,Methyl 4-hydroxybenzoate,non-polymer,BMET001194,,,2016-06-24,,,,,,,19,11,,,,"InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3",,,,,,,,,,,,0,no,yes,C8H8O3,152.14732,152.047344116,160.07418282,152.047344116,160.07418282,bmse001194.png,png,,,bmse001194.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001195,22183,BMET001195,BMRB,2-prop-2-enylphenol,non-polymer,BMET001195,,,2016-06-24,,,,,,,20,10,,,,"InChI=1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2",,,,,,,,,,,,0,no,yes,C9H10O,134.1751,134.07316494,143.103358482,134.07316494,143.103358482,bmse001195.png,png,,,bmse001195.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001196,22204,BMET001196,BMRB,5-hydroxy-2-(hydroxymethyl)pyran-4-one,non-polymer,BMET001196,,,2016-06-24,,,,,,,16,10,,,,"InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2",,,,,,,,,,,,0,no,yes,C6H6O4,142.10944,142.026608672,148.0467377,142.026608672,148.0467377,bmse001196.png,png,,,bmse001196.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001197,22225,BMET001197,BMRB,(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid,non-polymer,BMET001197,,,2016-06-24,,,,,,,43,23,,,,"InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+",,,,,,,,,,,,0,no,yes,C17H20O6,320.3371,320.125988360001,337.183020606001,320.125988360001,337.183020606001,bmse001197.png,png,,,bmse001197.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001198,22246,BMET001198,BMRB,Acenaphthene,non-polymer,BMET001198,,,2016-06-24,,,,,,,22,12,,,,"InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2",,,,,,,,,,,,0,no,yes,C12H10,154.2078,154.07825032,166.118508376,154.07825032,166.118508376,bmse001198.png,png,,,bmse001198.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001199,22267,BMET001199,BMRB,benzyl-dimethyl-tetradecylazanium chloride,non-polymer,BMET001199,,,2016-06-24,,,,,,,67,25,,,,"InChI=1S/C23H42N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23;/h15-17,19-20H,4-14,18,21-22H2,1-3H3;1H/q+1;/p-1",,,,,,,,,,,,0,no,yes,C23H42ClN,368.039280000001,367.300578029001,390.377739303001,368.297612922001,391.374774196001,bmse001199.png,png,,,bmse001199.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001200,22288,BMET001200,BMRB,2-[2-[2-[2-(Bis(carboxymethyl)amino)ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid,non-polymer,BMET001200,,,2016-06-24,,,,,,,50,26,,,,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",,,,,,,,,,,,0,no,no,C14H24N2O10,380.34776,380.143094978001,394.190062710001,382.137164764001,396.184132496001,bmse001200.png,png,,,bmse001200.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001201,22308,BMET001201,BMRB,"1-hydroxyanthracene-9,10-dione",non-polymer,BMET001201,,,2016-06-25,,,,,,,25,17,,,,"InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H",,,,,,,,,,,,0,no,yes,C14H8O3,224.21152,224.047344116,238.094311848,224.047344116,238.094311848,bmse001201.png,png,,,bmse001201.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001202,22329,BMET001202,BMRB,2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one,non-polymer,BMET001202,,,2016-06-25,,,,,,,25,11,,,,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1",,,,,,,,,,,,0,no,no,C10H14O,150.21756,150.104465068,160.138013448,150.104465068,160.138013448,bmse001202.png,png,,,bmse001202.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001203,22350,BMET001203,BMRB,"4-hydroxy-2,5-dimethylfuran-3-one",non-polymer,BMET001203,,,2016-06-25,,,,,,,17,9,,,,"InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3/t3-/m1/s1",,,,,,,,,,,,0,no,no,C6H8O3,128.12592,128.047344116,134.067473144,128.047344116,134.067473144,bmse001203.png,png,,,bmse001203.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse001204,22373,BMET001204,BMRB,2-METHYL-BICYCLO(2.2.1)HEPT-5-ENE-2-CARBOXYLIC ACID,non-polymer,BMET001204,,,2018-11-01,,,,,,,23,11,,,,"InChI=1S/C9H12O2/c1-9(8(10)11)5-6-2-3-7(9)4-6/h2-3,6-7H,4-5H2,1H3,(H,10,11)/t6-,7+,9+/m0/s1",,,,,,,,,,,,0,no,no,C9H12O2,152.19038,152.083729624,161.113923166,152.083729624,161.113923166,bmse001204.svg,SVG,,,bmse001204.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,S283924,,,
chem_comp,chem_comp_1,bmse001205,22397,BMET001205,BMRB,D-Norvaline,non-polymer,BMET001205,,,2018-11-01,,,,,,,19,8,,,,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1",,,,,,,,,,,,0,no,no,C5H11NO2,117.14634,117.078978597,122.095752787,118.07601349,123.09278768,bmse001205.svg,SVG,,,bmse001205.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,851620 Aldrich,,,
chem_comp,chem_comp_1,bmse001206,22421,BMET001206,BMRB,Haloperidol,non-polymer,BMET001206,,,2018-11-01,,,,,,,49,26,,,,"InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2",,,,,,,,,,,,0,no,yes,C21H23ClFNO2,375.8642232,375.140134881,396.210586479,376.137169774,397.207621372,bmse001206.svg,SVG,,,bmse001206.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,H1512 Sigma,,,
chem_comp,chem_comp_1,bmse001207,22445,BMET001207,BMRB,Isonicotinamide,non-polymer,BMET001207,,,2018-11-01,,,,,,,15,9,,,,"InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)",,,,,,,,,,,,0,no,yes,C6H6N2O,122.12464,122.048012822,128.06814185,124.042082608,130.062211636,bmse001207.svg,SVG,,,bmse001207.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,I17451 Aldrich,,,
chem_comp,chem_comp_1,bmse001208,22469,BMET001208,BMRB,Myrcene,non-polymer,BMET001208,,,2019-05-08,,,,,,,26,10,,,,"InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3",,,,,,,,,,,,0,no,no,C10H16,136.23404,136.125200512,146.158748892,136.125200512,146.158748892,bmse001208.svg,SVG,,,bmse001208.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,64643 Sigma-Aldrich,,,
chem_comp,chem_comp_1,bmse001209,22493,BMET001209,BMRB,(-)-Isoproterenol hydrochloride,non-polymer,BMET001209,,,2018-11-01,,,,,,,32,15,,,,"InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m0/s1",,,,,,,,,,,,0,no,yes,C11H17NO3,211.25758,211.120843409,222.157746627,212.117878302,223.15478152,bmse001209.svg,SVG,,,bmse001209.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,I6504 Sigma,,,
chem_comp,chem_comp_1,bmse001210,22517,BMET001210,BMRB,Loperamide hydrochloride,non-polymer,BMET001210,,,2018-11-01,,,,,,,67,34,,,,"InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3",,,,,,,,,,,,0,no,yes,C29H33ClN2O2,477.03752,476.223055986,505.320346288,478.217125772,507.314416074,bmse001210.svg,SVG,,,bmse001210.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,L4762 Sigma,,,
chem_comp,chem_comp_1,bmse001211,22541,BMET001211,BMRB,Dichloroisoproterenol hydrochloride,non-polymer,BMET001211,,,2018-11-01,,,,,,,30,15,,,,"InChI=1S/C11H15Cl2NO/c1-7(2)14-6-11(15)8-3-4-9(12)10(13)5-8/h3-5,7,11,14-15H,6H2,1-2H3/t11-/m0/s1",,,,,,,,,,,,0,no,yes,C11H15Cl2NO,248.1489,247.053069465,258.089972683,248.050104358,259.087007576,bmse001211.svg,SVG,,,bmse001211.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,D2756 Sigma,,,
chem_comp,chem_comp_1,bmse001212,22565,BMET001212,BMRB,2-Nitrophenyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside,non-polymer,BMET001212,,,2018-11-07,,,,,,,42,24,,,,"InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-5-3-2-4-8(9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12-,13-,14+/m1/s1",,,,,,,,,,,,0,no,yes,C14H18N2O8,342.30132,342.106315546,356.153283278,344.100385332,358.147353064,bmse001212.svg,SVG,,,bmse001212.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,860468 Aldrich,,,
chem_comp,chem_comp_1,bmse001213,22589,BMET001213,BMRB,Pleurotine,non-polymer,BMET001213,,,2018-11-07,,,,,,,48,26,,,,"InChI=1S/C21H22O5/c1-9-8-25-19-16-14(23)5-4-13(22)15(16)18-17-11(20(24)26-18)2-3-12-10(9)6-7-21(12,17)19/h4-5,9-12,17-19H,2-3,6-8H2,1H3/t9-,10-,11-,12+,17-,18-,19-,21-/m0/s1",,,,,,,,,,,,0,no,no,C21H22O5,354.39638,354.146723804,375.217175402,354.146723804,375.217175402,bmse001213.svg,SVG,,,bmse001213.mol,MOL,,,,,,,,,,,,NCI,NSC401005,,,
chem_comp,chem_comp_1,bmse001214,22613,BMET001214,BMRB,beta-Yohimbine,non-polymer,BMET001214,,,2018-11-07,,,,,,,52,26,,,,"InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1",,,,,,,,,,,,0,no,yes,C21H26N2O3,354.44274,354.194342702,375.2647943,356.188412488,377.258864086,bmse001214.svg,SVG,,,bmse001214.mol,MOL,,,,,,,,,,,,NCI,NSC407306,,,
chem_comp,chem_comp_1,bmse001215,22637,BMET001215,BMRB,Sequiterpene lactone 326,non-polymer,BMET001215,,,2018-11-07,,,,,,,39,19,,,,"InChI=1S/C15H20O4/c1-8-6-11-10(9(2)13(17)19-11)7-14(3)12(16)4-5-15(8,14)18/h8,10-11,18H,2,4-7H2,1,3H3/t8-,10+,11+,14-,15+/m1/s1",,,,,,,,,,,,0,no,no,C15H20O4,264.3169,264.13615912,279.18648169,264.13615912,279.18648169,bmse001215.svg,SVG,,,bmse001215.mol,MOL,,,,,,,,,,,,NCI,NSC361902,,,
chem_comp,chem_comp_1,bmse001216,22661,BMET001216,BMRB,Coumestrol,non-polymer,BMET001216,,,2018-11-07,,,,,,,28,20,,,,"InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H",,,,,,,,,,,,0,no,yes,C15H8O5,268.22102,268.037173356,283.087495926,268.037173356,283.087495926,bmse001216.svg,SVG,,,bmse001216.mol,MOL,,,,,,,,,,,,NCI,NSC22842,,,
chem_comp,chem_comp_1,bmse001217,22685,BMET001217,BMRB,Bactobolin,non-polymer,BMET001217,,,2018-11-07,,,,,,,44,24,,,,"InChI=1S/C14H20Cl2N2O6/c1-4(17)11(22)18-10-8-7(5(19)3-6(20)9(8)21)12(23)24-14(10,2)13(15)16/h4,6,8-10,13,19-21H,3,17H2,1-2H3,(H,18,22)/t4-,6+,8-,9-,10+,14-/m0/s1",,,,,,,,,,,,0,no,no,C14H20Cl2N2O6,383.2244,382.06984173,396.116809462,384.063911516,398.110879248,bmse001217.svg,SVG,,,bmse001217.mol,MOL,,,,,,,,,,,,NCI,NSC325014,,,
chem_comp,chem_comp_1,bmse001218,22709,BMET001218,BMRB,LONCHOCARPIC ACID,non-polymer,BMET001218,,,2018-11-07,,,,,,,58,32,,,,"InChI=1S/C26H26O6/c1-14(2)6-11-17-22-18(12-13-26(3,4)32-22)23(30-5)20-21(28)19(25(29)31-24(17)20)15-7-9-16(27)10-8-15/h6-10,12-13,27-28H,11H2,1-5H3",,,,,,,,,,,,0,no,yes,C26H26O6,434.48104,434.172938552,460.26016434,434.172938552,460.26016434,bmse001218.svg,SVG,,,bmse001218.mol,MOL,,,,,,,,,,,,NCI,NSC307981,,,
chem_comp,chem_comp_1,bmse001219,22733,BMET001219,BMRB,Pyrethrosin,non-polymer,BMET001219,,,2018-11-07,,,,,,,44,22,,,,"InChI=1S/C17H22O5/c1-9-5-6-14-17(4,22-14)8-13-15(10(2)16(19)21-13)12(7-9)20-11(3)18/h7,12-15H,2,5-6,8H2,1,3-4H3/b9-7-/t12-,13-,14-,15-,17+/m1/s1",,,,,,,,,,,,0,no,no,C17H22O5,306.35358,306.146723804,323.20375605,306.146723804,323.20375605,bmse001219.svg,SVG,,,bmse001219.mol,MOL,,,,,,,,,,,,NCI,NSC22070,,,
chem_comp,chem_comp_1,bmse001220,22757,BMET001220,BMRB,Pubescine,non-polymer,BMET001220,,,2018-11-07,,,,,,,54,28,,,,"InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-15-14-5-4-13(26-2)8-19(14)23-21(15)20(24)9-16(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,16-17,20,23H,6-7,9-10H2,1-3H3/t12-,16-,17-,20-/m0/s1",,,,,,,,,,,,0,no,yes,C22H26N2O4,382.45284,382.189257322,404.263063758,384.183327108,406.257133544,bmse001220.svg,SVG,,,bmse001220.mol,MOL,,,,,,,,,,,,NCI,NSC15624,,,
chem_comp,chem_comp_1,bmse001221,22781,BMET001221,BMRB,(-)-Ambroxide,non-polymer,BMET001221,,,2018-11-07,,,,,,,45,17,,,,"InChI=1S/C16H28O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h12-13H,5-11H2,1-4H3/t12-,13+,15-,16+/m0/s1",,,,,,,,,,,,0,no,no,C16H28O,236.39292,236.214015516,252.267692924,236.214015516,252.267692924,bmse001221.svg,SVG,,,bmse001221.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,W347108 Aldrich,,,
chem_comp,chem_comp_1,bmse001222,22805,BMET001222,BMRB,LDCast,non-polymer,BMET001222,,,2018-11-07,,,,,,,28,13,,,,"InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6-,7-,8-/m0/s1",,,,,,,,,,,,0,no,no,C8H15NO4,189.209,189.100107965,197.126946669,190.097142858,198.123981562,bmse001222.svg,SVG,,,bmse001222.mol,MOL,,,,,,,,,,,,NCI,NSC614552,,,
chem_comp,chem_comp_1,bmse001223,22829,BMET001223,BMRB,Guaiacol glyceryl ether carbamate,non-polymer,BMET001223,,,2018-11-08,,,,,,,32,17,,,,"InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)/t8-/m0/s1",,,,,,,,,,,,0,no,yes,C11H15NO5,241.2405,241.095022585,252.131925803,242.092057478,253.128960696,bmse001223.svg,SVG,,,bmse001223.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,G7012 Sigma-Aldrich,,,
chem_comp,chem_comp_1,bmse001224,22853,BMET001224,BMRB,Ginkgotoxin,non-polymer,BMET001224,,,2018-11-08,,,,,,,26,13,,,,"InChI=1S/C9H13NO3/c1-6-9(12)8(5-13-2)7(4-11)3-10-6/h3,11-12H,4-5H2,1-2H3",,,,,,,,,,,,0,no,yes,C9H13NO3,183.20442,183.089543281,192.119736823,184.086578174,193.116771716,bmse001224.svg,SVG,,,bmse001224.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,89960 Sigma-Aldrich,,,
chem_comp,chem_comp_1,bmse001225,22876,BMET001225,BMRB,Arecoline hydrobromide,non-polymer,BMET001225,,,2018-11-08,,,,,,,24,11,,,,"InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3",,,,,,,,,,,,0,no,no,C8H13NO2,155.19432,155.094628661,163.121467365,156.091663554,164.118502258,bmse001225.svg,SVG,,,bmse001225.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,31593 Sigma-Aldrich,,,
chem_comp,chem_comp_1,bmse001226,22900,BMET001226,BMRB,Isoborneol,non-polymer,BMET001226,,,2018-11-08,,,,,,,29,11,,,,"InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1",,,,,,,,,,,,0,no,no,C10H18O,154.24932,154.135765196,164.169313576,154.135765196,164.169313576,bmse001226.svg,SVG,,,bmse001226.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,W215805 Aldrich,,,
chem_comp,chem_comp_1,bmse001227,22924,BMET001227,BMRB,DL-Kavain,non-polymer,BMET001227,,,2018-11-08,,,,,,,31,17,,,,"InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+/t12-/m1/s1",,,,,,,,,,,,0,no,yes,C14H14O3,230.25916,230.094294308,244.14126204,230.094294308,244.14126204,bmse001227.svg,SVG,,,bmse001227.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,59780 Sigma-Aldrich,,,
chem_comp,chem_comp_1,bmse001228,22948,BMET001228,BMRB,Zeatin,non-polymer,BMET001228,,,2018-11-08,,,,,,,29,16,,,,"InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+",,,,,,,,,,,,0,no,yes,C10H13N5O,219.24312,219.112010061,229.145558441,224.097184526,234.130732906,bmse001228.svg,SVG,,,bmse001228.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,Z0164 Sigma,,,
chem_comp,chem_comp_1,bmse001229,22972,BMET001229,BMRB,Tropinone,non-polymer,BMET001229,,,2018-11-08,,,,,,,23,10,,,,"InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/t6-,7+",,,,,,,,,,,,0,no,no,C8H13NO,139.19492,139.099714041,147.126552745,140.096748934,148.123587638,bmse001229.svg,SVG,,,bmse001229.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,T89605 Aldrich,,,
chem_comp,chem_comp_1,bmse001230,22996,BMET001230,BMRB,Camphor,non-polymer,BMET001230,,,2018-11-08,,,,,,,27,11,,,,"InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1",,,,,,,,,,,,0,no,no,C10H16O,152.23344,152.120115132,162.153663512,152.120115132,162.153663512,bmse001230.svg,SVG,,,bmse001230.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,148075 Aldrich,,,
chem_comp,chem_comp_1,bmse001231,23020,BMET001231,BMRB,Formononetin,non-polymer,BMET001231,,,2018-11-08,,,,,,,32,20,,,,"InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3",,,,,,,,,,,,0,no,yes,C16H12O4,268.26408,268.073558864,284.127236272,268.073558864,284.127236272,bmse001231.svg,SVG,,,bmse001231.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,94334 Sigma-Aldrich,,,
chem_comp,chem_comp_1,bmse001232,23044,BMET001232,BMRB,Methoxsalen,non-polymer,BMET001232,,,2018-11-08,,,,,,,24,16,,,,"InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3",,,,,,,,,,,,0,no,yes,C12H8O4,216.18952,216.042258736,228.082516792,216.042258736,228.082516792,bmse001232.svg,SVG,,,bmse001232.mol,MOL,,,,,,,,,,,,NCI,NSC45923,,,
chem_comp,chem_comp_1,bmse001233,23068,BMET001233,BMRB,(-)-alpha-Santonin,non-polymer,BMET001233,,,2018-11-08,,,,,,,36,18,,,,"InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1",,,,,,,,,,,,0,no,no,C15H18O3,246.30162,246.125594436,261.175917006,246.125594436,261.175917006,bmse001233.svg,SVG,,,bmse001233.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,S1250 Sigma,,,
chem_comp,chem_comp_1,bmse001234,23092,BMET001234,BMRB,Canadine,non-polymer,BMET001234,,,2018-11-08,,,,,,,46,25,,,,"InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m0/s1",,,,,,,,,,,,0,no,yes,C20H21NO4,339.38504,339.147058157,359.214154917,340.14409305,360.21118981,bmse001234.svg,SVG,,,bmse001234.mol,MOL,,,,,,,,,,,,AvaChem Scientific,2354,,,
chem_comp,chem_comp_1,bmse001235,23116,BMET001235,BMRB,Piperine,non-polymer,BMET001235,,,2018-11-08,,,,,,,40,21,,,,"InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+",,,,,,,,,,,,0,no,yes,C17H19NO3,285.33766,285.136493473,302.193525719,286.133528366,303.190560612,bmse001235.svg,SVG,,,bmse001235.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,P49007 Aldrich,,,
chem_comp,chem_comp_1,bmse001236,23140,BMET001236,BMRB,4-Hydroxytamoxifen,non-polymer,BMET001236,,,2018-11-14,,,,,,,58,29,,,,"InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25+",,,,,,,,,,,,0,no,yes,C26H29NO2,387.51396,387.219829173,413.307054961,388.216864066,414.304089854,bmse001236.svg,SVG,,,bmse001236.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,T176 Sigma-Aldrich,,,
chem_comp,chem_comp_1,bmse001237,23164,BMET001237,BMRB,Nalidixic acid sodium salt,non-polymer,BMET001237,,,2018-11-09,,,,,,,29,17,,,,"InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)",,,,,,,,,,,,0,no,yes,C12H12N2O3,232.23528,232.084792254,244.12505031,234.07886204,246.119120096,bmse001237.svg,SVG,,,bmse001237.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,N4382 Sigma,,,
chem_comp,chem_comp_1,bmse001238,23188,BMET001238,BMRB,(+)-Abscisic acid,non-polymer,BMET001238,,,2018-11-09,,,,,,,39,19,,,,"InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1",,,,,,,,,,,,0,no,no,C15H20O4,264.3169,264.13615912,279.18648169,264.13615912,279.18648169,bmse001238.svg,SVG,,,bmse001238.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,90769 Sigma-Aldrich,,,
chem_comp,chem_comp_1,bmse001239,23212,BMET001239,BMRB,Hordenine,non-polymer,BMET001239,,,2018-11-09,,,,,,,27,12,,,,"InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3",,,,,,,,,,,,0,no,yes,C10H15NO,165.2322,165.115364105,175.148912485,166.112398998,176.145947378,bmse001239.svg,SVG,,,bmse001239.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,04476 Sigma,,,
chem_comp,chem_comp_1,bmse001240,23236,BMET001240,BMRB,Papaverine hydrochloride,non-polymer,BMET001240,,,2018-11-09,,,,,,,46,25,,,,"InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3",,,,,,,,,,,,0,no,yes,C20H21NO4,339.38504,339.147058157,359.214154917,340.14409305,360.21118981,bmse001240.svg,SVG,,,bmse001240.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,P3510 Sigma,,,
chem_comp,chem_comp_1,bmse001241,23260,BMET001241,BMRB,Capsaicin,non-polymer,BMET001241,,,2018-11-09,,,,,,,49,22,,,,"InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+",,,,,,,,,,,,0,no,yes,C18H27NO3,305.41188,305.199093729,323.259480813,306.196128622,324.256515706,bmse001241.svg,SVG,,,bmse001241.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,12084 Sigma-Aldrich,,,
chem_comp,chem_comp_1,bmse001242,23284,BMET001242,BMRB,Probucol,non-polymer,BMET001242,,,2018-11-12,,,,,,,83,35,,,,"InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3",,,,,,,,,,,,0,no,yes,C31H48O2S2,516.84162,516.309572776,547.413572754,516.309572776,547.413572754,bmse001242.svg,SVG,,,bmse001242.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,P9672 Sigma-Aldrich,,,
chem_comp,chem_comp_1,bmse001243,23308,BMET001243,BMRB,Rotenone,non-polymer,BMET001243,,,2018-11-09,,,,,,,51,29,,,,"InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1",,,,,,,,,,,,0,no,yes,C23H22O6,394.41718,394.141638424,417.218799698,394.141638424,417.218799698,bmse001243.svg,SVG,,,bmse001243.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,45656 Sigma-Aldrich,,,
chem_comp,chem_comp_1,bmse001244,23332,BMET001244,BMRB,Riluzole,non-polymer,BMET001244,,,2018-11-12,,,,,,,20,15,,,,"InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)",,,,,,,,,,,,0,no,yes,C8H5F3N2OS,234.1983096,234.00746845,242.034307154,236.001538236,244.02837694,bmse001244.svg,SVG,,,bmse001244.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,R116 Sigma,,,
chem_comp,chem_comp_1,bmse001245,23356,BMET001245,BMRB,Chelidonic acid,non-polymer,BMET001245,,,2018-11-12,,,,,,,17,13,,,,"InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)",,,,,,,,,,,,0,no,yes,C7H4O6,184.10306,184.000787848,191.024271714,184.000787848,191.024271714,bmse001245.svg,SVG,,,bmse001245.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,49526 Sigma-Aldrich,,,
chem_comp,chem_comp_1,bmse001246,23380,BMET001246,BMRB,Cis-Jasmone,non-polymer,BMET001246,,,2018-11-12,,,,,,,28,12,,,,"InChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3/b5-4-",,,,,,,,,,,,0,no,no,C11H16O,164.24414,164.120115132,175.15701835,164.120115132,175.15701835,bmse001246.svg,SVG,,,bmse001246.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,W319600 Aldrich,,,
chem_comp,chem_comp_1,bmse001247,23404,BMET001247,BMRB,Diosgenin,non-polymer,BMET001247,,,2018-11-12,,,,,,,72,30,,,,"InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1",,,,,,,,,,,,0,no,no,C27H42O3,414.62058,414.313395204,441.40397583,414.313395204,441.40397583,bmse001247.svg,SVG,,,bmse001247.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,D1634 Sigma,,,
chem_comp,chem_comp_1,bmse001248,23428,BMET001248,BMRB,Boldine,non-polymer,BMET001248,,,2018-11-12,,,,,,,45,24,,,,"InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1",,,,,,,,,,,,0,no,yes,C19H21NO4,327.37434,327.147058157,346.210800079,328.14409305,347.207834972,bmse001248.svg,SVG,,,bmse001248.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,B3916 Sigma-Aldrich,,,
chem_comp,chem_comp_1,bmse001249,23452,BMET001249,BMRB,Artemisinin,non-polymer,BMET001249,,,2018-11-12,,,,,,,42,20,,,,"InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1",,,,,,,,,,,,0,no,no,C15H22O5,282.33218,282.146723804,297.197046374,282.146723804,297.197046374,bmse001249.svg,SVG,,,bmse001249.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,361593 Sigma,,,
chem_comp,chem_comp_1,bmse001250,23476,BMET001250,BMRB,Isocorydine,non-polymer,BMET001250,,,2018-11-12,,,,,,,48,25,,,,"InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1",,,,,,,,,,,,0,no,yes,C20H23NO4,341.40092,341.162708221,361.229804981,342.159743114,362.226839874,bmse001250.svg,SVG,,,bmse001250.mol,MOL,,,,,,,,,,,,NCI,NSC32979,,,
chem_comp,chem_comp_1,bmse001251,23500,BMET001251,BMRB,Noscapine hydrochloride hydrate,non-polymer,BMET001251,,,2018-11-12,,,,,,,53,30,,,,"InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1",,,,,,,,,,,,0,no,yes,C22H23NO7,413.42052,413.147452081,435.221258517,414.144486974,436.21829341,bmse001251.svg,SVG,,,bmse001251.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,N9007 Sigma-Aldrich,,,
chem_comp,chem_comp_1,bmse001252,23524,BMET001252,BMRB,beta-Caryophyllene,non-polymer,BMET001252,,,2018-11-12,,,,,,,39,15,,,,"InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1",,,,,,,,,,,,0,no,no,C15H24,204.35106,204.187800768,219.238123338,204.187800768,219.238123338,bmse001252.svg,SVG,,,bmse001252.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,W225207 Aldrich,,,
chem_comp,chem_comp_1,bmse001253,23548,BMET001253,BMRB,Guaiazulene,non-polymer,BMET001253,,,2018-11-12,,,,,,,33,15,,,,"InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3",,,,,,,,,,,,0,no,yes,C15H18,198.30342,198.140850576,213.191173146,198.140850576,213.191173146,bmse001253.svg,SVG,,,bmse001253.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,G11004 Aldrich,,,
chem_comp,chem_comp_1,bmse001254,23572,BMET001254,BMRB,trans-Nerolidol,non-polymer,BMET001254,,,2018-11-12,,,,,,,42,16,,,,"InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m1/s1",,,,,,,,,,,,0,no,no,C15H26O,222.36634,222.198365452,237.248688022,222.198365452,237.248688022,bmse001254.svg,SVG,,,bmse001254.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,18143 Sigma-Aldrich,,,
chem_comp,chem_comp_1,bmse001255,23596,BMET001255,BMRB,(-)-Epicatechin,non-polymer,BMET001255,,,2019-05-08,,,,,,,35,21,,,,"InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1",,,,,,,,,,,,0,no,yes,C15H14O6,290.26806,290.079038168,305.129360738,290.079038168,305.129360738,bmse001255.svg,SVG,,,bmse001255.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,855235 Aldrich,,,
chem_comp,chem_comp_1,bmse001256,23620,BMET001256,BMRB,(R)-(+)-Pulegone,non-polymer,BMET001256,,,2018-11-12,,,,,,,27,11,,,,"InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1",,,,,,,,,,,,0,no,no,C10H16O,152.23344,152.120115132,162.153663512,152.120115132,162.153663512,bmse001256.svg,SVG,,,bmse001256.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,W296309 Aldrich,,,
chem_comp,chem_comp_1,bmse001257,23644,BMET001257,BMRB,Diosmetin,non-polymer,BMET001257,,,2018-11-12,,,,,,,34,22,,,,"InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3",,,,,,,,,,,,0,no,yes,C16H12O6,300.26288,300.063388104,316.117065512,300.063388104,316.117065512,bmse001257.svg,SVG,,,bmse001257.mol,MOL,,,,,,,,,,,,Cayman Chemical,18649,,,
chem_comp,chem_comp_1,bmse001258,23668,BMET001258,BMRB,Aloin,non-polymer,BMET001258,,,2018-11-12,,,,,,,52,30,,,,"InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1",,,,,,,,,,,,0,no,yes,C21H22O9,418.39398,418.126382284,439.196833882,418.126382284,439.196833882,bmse001258.svg,SVG,,,bmse001258.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,B6906 Sigma,,,
chem_comp,chem_comp_1,bmse001259,23692,BMET001259,BMRB,Chrysophanol,non-polymer,BMET001259,,,2018-11-12,,,,,,,29,19,,,,"InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3",,,,,,,,,,,,0,no,yes,C15H10O4,254.2375,254.0579088,269.10823137,254.0579088,269.10823137,bmse001259.svg,SVG,,,bmse001259.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,01542 Sigma-Aldrich,,,
chem_comp,chem_comp_1,bmse001260,23716,BMET001260,BMRB,2-(Hydroxymethyl)anthraquinone,non-polymer,BMET001260,,,2018-11-12,,,,,,,28,18,,,,"InChI=1S/C15H10O3/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17/h1-7,16H,8H2",,,,,,,,,,,,0,no,yes,C15H10O3,238.2381,238.06299418,253.11331675,238.06299418,253.11331675,bmse001260.svg,SVG,,,bmse001260.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,226521 Aldrich,,,
chem_comp,chem_comp_1,bmse001261,23740,BMET001261,BMRB,Chicoric Acid,non-polymer,BMET001261,,,2018-11-12,,,,,,,52,34,,,,"InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m1/s1",,,,,,,,,,,,0,no,yes,C22H18O12,474.37112,474.079826016,496.153632452,474.079826016,496.153632452,bmse001261.svg,SVG,,,bmse001261.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,C7243 Sigma,,,
chem_comp,chem_comp_1,bmse001262,23764,BMET001262,BMRB,4-Allylanisole,non-polymer,BMET001262,,,2018-11-12,,,,,,,23,11,,,,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3",,,,,,,,,,,,0,no,yes,C10H12O,148.20168,148.088815004,158.122363384,148.088815004,158.122363384,bmse001262.svg,SVG,,,bmse001262.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,W241105 Aldrich,,,
chem_comp,chem_comp_1,bmse001263,23788,BMET001263,BMRB,"4-Allyl-1,2-dimethoxybenzene",non-polymer,BMET001263,,,2018-11-12,,,,,,,27,13,,,,"InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3",,,,,,,,,,,,0,no,yes,C11H14O2,178.22766,178.099379688,189.136282906,178.099379688,189.136282906,bmse001263.svg,SVG,,,bmse001263.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,284424 Aldrich,,,
chem_comp,chem_comp_1,bmse001264,23812,BMET001264,BMRB,Myristicin,non-polymer,BMET001264,,,2018-11-12,,,,,,,26,14,,,,"InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3",,,,,,,,,,,,0,no,yes,C11H12O3,192.21118,192.078644244,203.115547462,192.078644244,203.115547462,bmse001264.svg,SVG,,,bmse001264.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,09237 Sigma-Aldrich,,,
chem_comp,chem_comp_1,bmse001265,23836,BMET001265,BMRB,Safrole,non-polymer,BMET001265,,,2018-11-12,,,,,,,22,12,,,,"InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2",,,,,,,,,,,,0,no,yes,C10H10O2,162.1852,162.06807956,172.10162794,162.06807956,172.10162794,bmse001265.svg,SVG,,,bmse001265.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,S9652 Sigma,,,
chem_comp,chem_comp_1,bmse010084,27407,1,BMRB,p-coumaraldehyde,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H8O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-7,11H/b2-1+",,,,,,,,,,,,,no,yes,C9 H8 O2,148.15862,148.052429501,157.0826230412,148.052429501,157.0826230412,bmse010084.png,png,,,bmse010084.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse001266,23860,BMET001266,BMRB,rottlerin,non-polymer,BMET001266,,,2018-11-12,,,,,,,66,38,,,,"InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+",,,,,,,,,,,,0,no,yes,C30H28O8,516.53852,516.178417856,546.279062996,516.178417856,546.279062996,bmse001266.svg,SVG,,,bmse001266.mol,MOL,,,,,,,,,,,,TOCRIS BIOSCIENCE,1610,,,
chem_comp,chem_comp_1,bmse001267,23884,BMET001267,BMRB,Sesamol,non-polymer,BMET001267,,,2018-11-12,,,,,,,16,10,,,,"InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2",,,,,,,,,,,,0,no,yes,C7H6O3,138.12074,138.031694052,145.055177918,138.031694052,145.055177918,bmse001267.svg,SVG,,,bmse001267.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,S3003 Aldrich,,,
chem_comp,chem_comp_1,bmse001268,23908,BMET001268,BMRB,3-Carene,non-polymer,BMET001268,,,2018-11-12,,,,,,,26,10,,,,"InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m1/s1",,,,,,,,,,,,0,no,no,C10H16,136.23404,136.125200512,146.158748892,136.125200512,146.158748892,bmse001268.svg,SVG,,,bmse001268.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,W382108 Aldrich,,,
chem_comp,chem_comp_1,bmse001269,23932,BMET001269,BMRB,beta-Ionone,non-polymer,BMET001269,,,2018-11-12,,,,,,,34,14,,,,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",,,,,,,,,,,,0,no,no,C13H20O,192.2973,192.15141526,205.195028154,192.15141526,205.195028154,bmse001269.svg,SVG,,,bmse001269.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,W259500 Aldrich,,,
chem_comp,chem_comp_1,bmse001270,23956,BMET001270,BMRB,Vinpocetine,non-polymer,BMET001270,,,2018-11-12,,,,,,,52,26,,,,"InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1",,,,,,,,,,,,0,no,yes,C22H26N2O2,350.45404,350.199428082,372.273234518,352.193497868,374.267304304,bmse001270.svg,SVG,,,bmse001270.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,V6383 Sigma,,,
chem_comp,chem_comp_1,bmse001271,23980,BMET001271,BMRB,Proglumide sodium salt,non-polymer,BMET001271,,,2018-11-12,,,,,,,50,24,,,,"InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22)/t15-/m1/s1",,,,,,,,,,,,0,no,yes,C18H26N2O4,334.41004,334.189257322,352.249644406,336.183327108,354.243714192,bmse001271.svg,SVG,,,bmse001271.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,M006 Sigma,,,
chem_comp,chem_comp_1,bmse001272,24004,BMET001272,BMRB,Myricetin,non-polymer,BMET001272,,,2018-11-12,,,,,,,33,23,,,,"InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H",,,,,,,,,,,,0,no,yes,C15H10O8,318.2351,318.03756728,333.08788985,318.03756728,333.08788985,bmse001272.svg,SVG,,,bmse001272.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,M6760 Sigma,,,
chem_comp,chem_comp_1,bmse001273,24028,BMET001273,BMRB,Simvastatin,non-polymer,BMET001273,,,2018-11-12,,,,,,,68,30,,,,"InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1",,,,,,,,,,,,0,no,no,C25H38O5,418.56622,418.271924316,443.355795266,418.271924316,443.355795266,bmse001273.svg,SVG,,,bmse001273.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,S6196 Sigma,,,
chem_comp,chem_comp_1,bmse001274,24052,BMET001274,BMRB,Isophorone,non-polymer,BMET001274,,,2018-11-12,,,,,,,24,10,,,,"InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3",,,,,,,,,,,,0,no,no,C9H14O,138.20686,138.104465068,147.13465861,138.104465068,147.13465861,bmse001274.svg,SVG,,,bmse001274.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,W355305 Aldrich,,,
chem_comp,chem_comp_1,bmse001275,24076,BMET001275,BMRB,Vitamin K1,non-polymer,BMET001275,,,2018-11-12,,,,,,,79,33,,,,"InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24+/m1/s1",,,,,,,,,,,,0,no,yes,C31H46O2,450.69574,450.349780712,481.45378069,450.349780712,481.45378069,bmse001275.svg,SVG,,,bmse001275.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,95271 Sigma,,,
chem_comp,chem_comp_1,bmse001276,24100,BMET001276,BMRB,Luteolin,non-polymer,BMET001276,,,2018-11-12,,,,,,,31,21,,,,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",,,,,,,,,,,,0,no,yes,C15H10O6,286.2363,286.04773804,301.09806061,286.04773804,301.09806061,bmse001276.svg,SVG,,,bmse001276.mol,MOL,,,,,,,,,,,,TOCRIS,2874,,,
chem_comp,chem_comp_1,bmse001277,24124,BMET001277,BMRB,Sparstolonin B,non-polymer,BMET001277,,,2018-11-12,,,,,,,28,20,,,,"InChI=1S/C15H8O5/c16-7-1-3-11-8(5-7)9-6-19-15(18)14-10(17)2-4-12(20-11)13(9)14/h1-6,16-17H",,,,,,,,,,,,0,no,yes,C15H8O5,268.22102,268.037173356,283.087495926,268.037173356,283.087495926,bmse001277.svg,SVG,,,bmse001277.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,SML1767 Sigma,,,
chem_comp,chem_comp_1,bmse001278,24148,BMET001278,BMRB,Bicuculline,non-polymer,BMET001278,,,2018-11-29,,,,,,,44,27,,,,"InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1",,,,,,,,,,,,0,no,yes,C20H17NO6,367.35208,367.105587269,387.172684029,368.102622162,388.169718922,bmse001278.svg,SVG,,,bmse001278.mol,MOL,,,,,,,,,,,,NCI,NSC32192,,,
chem_comp,chem_comp_1,bmse001279,24172,BMET001279,BMRB,Aspergillic acid,non-polymer,BMET001279,,,2018-11-29,,,,,,,36,16,,,,"InChI=1S/C12H20N2O2/c1-5-9(4)11-7-13-10(6-8(2)3)12(15)14(11)16/h7-9,16H,5-6H2,1-4H3/t9-/m1/s1",,,,,,,,,,,,0,no,yes,C12H20N2O2,224.2994,224.15247789,236.192735946,226.146547676,238.186805732,bmse001279.svg,SVG,,,bmse001279.mol,MOL,,,,,,,,,,,,NCI,NSC22939,,,
chem_comp,chem_comp_1,bmse001280,24196,BMET001280,BMRB,Aleuritic acid,non-polymer,BMET001280,,,2018-11-29,,,,,,,53,21,,,,"InChI=1S/C16H32O5/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21/h14-15,17-19H,1-13H2,(H,20,21)/t14-,15-/m1/s1",,,,,,,,,,,,0,no,no,C16H32O5,304.42228,304.224974124,320.278651532,304.224974124,320.278651532,bmse001280.svg,SVG,,,bmse001280.mol,MOL,,,,,,,,,,,,NCI,NSC7668,,,
chem_comp,chem_comp_1,bmse001281,24220,BMET001281,BMRB,Noscapine hydrochloride,non-polymer,BMET001281,,,2018-11-29,,,,,,,53,30,,,,"InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m0/s1",,,,,,,,,,,,0,no,yes,C22H23NO7,413.42052,413.147452081,435.221258517,414.144486974,436.21829341,bmse001281.svg,SVG,,,bmse001281.mol,MOL,,,,,,,,,,,,NCI,NSC5366,,,
chem_comp,chem_comp_1,bmse001282,24244,BMET001282,BMRB,Daphnetin diacetate,non-polymer,BMET001282,,,2018-11-29,,,,,,,29,19,,,,"InChI=1S/C13H10O6/c1-7(14)17-10-5-3-9-4-6-11(16)19-12(9)13(10)18-8(2)15/h3-6H,1-2H3",,,,,,,,,,,,0,no,yes,C13H10O6,262.2149,262.04773804,275.091350934,262.04773804,275.091350934,bmse001282.svg,SVG,,,bmse001282.mol,MOL,,,,,,,,,,,,NCI,NSC301683,,,
chem_comp,chem_comp_1,bmse001283,24268,BMET001283,BMRB,Picrotin,non-polymer,BMET001283,,,2018-11-29,,,,,,,40,22,,,,"InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,14-,15+/m1/s1",,,,,,,,,,,,0,no,no,C15H18O7,310.29922,310.105252916,325.155575486,310.105252916,325.155575486,bmse001283.svg,SVG,,,bmse001283.mol,MOL,,,,,,,,,,,,NCI,NSC129536,,,
chem_comp,chem_comp_1,bmse001284,24292,BMET001284,BMRB,Pomiferin,non-polymer,BMET001284,,,2018-11-29,,,,,,,55,31,,,,"InChI=1S/C25H24O6/c1-13(2)5-7-15-21(28)20-22(29)17(14-6-8-18(26)19(27)11-14)12-30-24(20)16-9-10-25(3,4)31-23(15)16/h5-6,8-12,26-28H,7H2,1-4H3",,,,,,,,,,,,0,no,yes,C25H24O6,420.45446,420.157288488,445.241159438,420.157288488,445.241159438,bmse001284.svg,SVG,,,bmse001284.mol,MOL,,,,,,,,,,,,NCI,NSC5113,,,
chem_comp,chem_comp_1,bmse001285,24316,BMET001285,BMRB,Radicinin,non-polymer,BMET001285,,,2018-11-29,,,,,,,29,17,,,,"InChI=1S/C12H12O5/c1-3-4-7-5-8-9(12(15)17-7)11(14)10(13)6(2)16-8/h3-6,10,13H,1-2H3/b4-3+/t6-,10-/m0/s1",,,,,,,,,,,,0,no,yes,C12H12O5,236.22068,236.068473484,248.10873154,236.068473484,248.10873154,bmse001285.svg,SVG,,,bmse001285.mol,MOL,,,,,,,,,,,,NCI,NSC118343,,,
chem_comp,chem_comp_1,bmse001286,24340,BMET001286,BMRB,Hispanolone,non-polymer,BMET001286,,,2018-11-29,,,,,,,53,23,,,,"InChI=1S/C20H30O3/c1-14-16(21)12-17-18(2,3)8-5-9-19(17,4)20(14,22)10-6-15-7-11-23-13-15/h7,11,13-14,17,22H,5-6,8-10,12H2,1-4H3/t14-,17+,19+,20-/m1/s1",,,,,,,,,,,,0,no,yes,C20H30O3,318.4504,318.21949482,338.28659158,318.21949482,338.28659158,bmse001286.svg,SVG,,,bmse001286.mol,MOL,,,,,,,,,,,,NCI,NSC332876,,,
chem_comp,chem_comp_1,bmse001287,24364,BMET001287,BMRB,Dehydroabietic acid,non-polymer,BMET001287,,,2018-11-29,,,,,,,50,22,,,,"InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1",,,,,,,,,,,,0,no,yes,C20H28O2,300.43512,300.208930136,320.276026896,300.208930136,320.276026896,bmse001287.svg,SVG,,,bmse001287.mol,MOL,,,,,,,,,,,,NCI,NSC2952,,,
chem_comp,chem_comp_1,bmse001288,24388,BMET001288,BMRB,Quadrone,non-polymer,BMET001288,,,2018-11-29,,,,,,,38,18,,,,"InChI=1S/C15H20O3/c1-14(2)7-15-9-4-3-8(14)10(15)5-12(16)11(15)6-18-13(9)17/h8-11H,3-7H2,1-2H3/t8-,9+,10-,11+,15-/m1/s1",,,,,,,,,,,,0,no,no,C15H20O3,248.3175,248.1412445,263.19156707,248.1412445,263.19156707,bmse001288.svg,SVG,,,bmse001288.mol,MOL,,,,,,,,,,,,NCI,NSC284437,,,
chem_comp,chem_comp_1,bmse001289,24412,BMET001289,BMRB,Gelcohol,non-polymer,BMET001289,,,2018-11-29,,,,,,,46,20,,,,"InChI=1S/C16H26O4/c1-10(2)5-6-12-15(3,20-12)14-13(18-4)11(17)7-8-16(14)9-19-16/h5,11-14,17H,6-9H2,1-4H3/t11-,12-,13-,14-,15+,16+/m1/s1",,,,,,,,,,,,0,no,no,C16H26O4,282.37524,282.183109312,298.23678672,282.183109312,298.23678672,bmse001289.svg,SVG,,,bmse001289.mol,MOL,,,,,,,,,,,,NCI,NSC9665,,,
chem_comp,chem_comp_1,bmse001290,24436,BMET001290,BMRB,Medicarpin,non-polymer,BMET001290,,,2018-11-29,,,,,,,34,20,,,,"InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m0/s1",,,,,,,,,,,,0,no,yes,C16H14O4,270.27996,270.089208928,286.142886336,270.089208928,286.142886336,bmse001290.svg,SVG,,,bmse001290.mol,MOL,,,,,,,,,,,,NCI,NSC350085,,,
chem_comp,chem_comp_1,bmse001291,24460,BMET001291,BMRB,Fastigillin B,non-polymer,BMET001291,,,2018-11-29,,,,,,,52,26,,,,"InChI=1S/C20H26O6/c1-9(2)8-14(22)25-18-15-11(4)19(24)26-17(15)16(23)10(3)12-6-7-13(21)20(12,18)5/h6-8,10-12,15-18,23H,1-5H3/t10-,11-,12+,15+,16-,17-,18-,20-/m1/s1",,,,,,,,,,,,0,no,no,C20H26O6,362.41684,362.172938552,382.240035312,362.172938552,382.240035312,bmse001291.svg,SVG,,,bmse001291.mol,MOL,,,,,,,,,,,,NCI,NSC176503,,,
chem_comp,chem_comp_1,bmse001292,24484,BMET001292,BMRB,Confertifoline,non-polymer,BMET001292,,,2018-11-29,,,,,,,39,17,,,,"InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11-9-17-13(16)10(11)5-6-12(14)15/h12H,4-9H2,1-3H3/t12-,15-/m1/s1",,,,,,,,,,,,0,no,no,C15H22O2,234.33398,234.161979944,249.212302514,234.161979944,249.212302514,bmse001292.svg,SVG,,,bmse001292.mol,MOL,,,,,,,,,,,,NCI,NSC375294,,,
chem_comp,chem_comp_1,bmse001293,24508,BMET001293,BMRB,Pentoxifylline,non-polymer,BMET001293,,,2018-11-29,,,,,,,38,20,,,,"InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3",,,,,,,,,,,,0,no,yes,C13H18N4O3,278.30702,278.137890456,291.18150335,282.126030028,295.169642922,bmse001293.svg,SVG,,,bmse001293.mol,MOL,,,,,,,,,,,,NCI,NSC637086,,,
chem_comp,chem_comp_1,bmse001294,24532,BMET001294,BMRB,Parthenolide,non-polymer,BMET001294,,,2018-11-29,,,,,,,38,18,,,,"InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13-,15+/m0/s1",,,,,,,,,,,,0,no,no,C15H20O3,248.3175,248.1412445,263.19156707,248.1412445,263.19156707,bmse001294.svg,SVG,,,bmse001294.mol,MOL,,,,,,,,,,,,NCI,NSC157035,,,
chem_comp,chem_comp_1,bmse001295,24556,BMET001295,BMRB,3-(4-Hydroxyphenyl)propionic acid,non-polymer,BMET001295,,,2018-11-29,,,,,,,22,12,,,,"InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)",,,,,,,,,,,,0,no,yes,C9H10O3,166.1739,166.06299418,175.093187722,166.06299418,175.093187722,bmse001295.svg,SVG,,,bmse001295.mol,MOL,,,,,,,,,,,,Sigma-Aldrich,H52406 Aldrich,,,
chem_comp,chem_comp_1,bmse001296,24580,BMET001296,BMRB,Betulin,non-polymer,BMET001296,,,2019-05-31,,,,,,,82,32,,,,"InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1",,,,,,,,,,,,0,no,no,C30H50O2,442.7168,442.38108084,472.48172598,442.38108084,472.48172598,bmse001296.svg,SVG,,,bmse001296.mol,MOL,,,,,,,,,,,,AvaChem,3092,,,
chem_comp,chem_comp_1,bmse001297,24604,BMET001297,BMRB,Emodin,non-polymer,BMET001297,,,2019-05-31,,,,,,,30,20,,,,"InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3",,,,,,,,,,,,0,no,yes,C15H10O5,270.2369,270.05282342,285.10314599,270.05282342,285.10314599,bmse001297.svg,SVG,,,bmse001297.mol,MOL,,,,,,,,,,,,AvaChem,1065,,,
chem_comp,chem_comp_1,bmse001298,24628,BMET001298,BMRB,Daidzein,non-polymer,BMET001298,,,2019-05-31,,,,,,,29,19,,,,"InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H",,,,,,,,,,,,0,no,yes,C15H10O4,254.2375,254.0579088,269.10823137,254.0579088,269.10823137,bmse001298.svg,SVG,,,bmse001298.mol,MOL,,,,,,,,,,,,AvaChem,1731,,,
chem_comp,chem_comp_1,bmse001299,24652,BMET001299,BMRB,Parthenin,non-polymer,BMET001299,,,2019-09-18,,,,,,,37,19,,,,"InChI=1S/C15H18O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-8,10,12,18H,2,4-5H2,1,3H3/t8-,10-,12+,14-,15-/m0/s1",,,,,,,,,,,,0,no,no,C15H18O4,262.30102,262.120509056,277.170831626,262.120509056,277.170831626,bmse001299.svg,SVG,,,bmse001299.mol,MOL,,,,,,,,,,,,NCI,NSC85239,,,
chem_comp,chem_comp_1,bmse001300,24676,BMET001300,BMRB,Dihydroisorescinnamine,non-polymer,BMET001300,,,2019-09-18,,,,,,,90,46,,,,"InChI=1S/C35H44N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h8-9,13-14,16,20,24,26,29,31,34,36H,7,10-12,15,17-18H2,1-6H3/t20-,24-,26+,29-,31-,34+/m0/s1",,,,,,,,,,,,0,no,yes,C35H44N2O9,636.73186,636.304680998,671.422100328,638.298750784,673.416170114,bmse001300.svg,SVG,,,bmse001300.mol,MOL,,,,,,,,,,,,NCI,NSC29854,,,
chem_comp,chem_comp_1,bmse001301,24700,BMET001301,BMRB,"Norlobaric acid, decarboxy-",non-polymer,BMET001301,,,2019-09-18,,,,,,,55,29,,,,"InChI=1S/C23H26O6/c1-3-5-7-8-14-10-15(24)13-20-22(14)28-19-12-16(25)11-17(18(26)9-6-4-2)21(19)23(27)29-20/h10-13,24-25H,3-9H2,1-2H3",,,,,,,,,,,,0,no,yes,C23H26O6,398.44894,398.172938552,421.250099826,398.172938552,421.250099826,bmse001301.svg,SVG,,,bmse001301.mol,MOL,,,,,,,,,,,,NCI,NSC31867,,,
chem_comp,chem_comp_1,bmse001302,24724,BMET001302,BMRB,Taxifolin,non-polymer,BMET001302,,,2019-09-18,,,,,,,34,22,,,,"InChI=1S/C15H12O7/c16-8-2-1-6(3-9(8)17)15-14(21)13(20)7-4-10(18)11(19)5-12(7)22-15/h1-5,14-19,21H/t14-,15-/m0/s1",,,,,,,,,,,,0,no,yes,C15H12O7,304.25158,304.058302724,319.108625294,304.058302724,319.108625294,bmse001302.svg,SVG,,,bmse001302.mol,MOL,,,,,,,,,,,,NCI,NSC36398,,,
chem_comp,chem_comp_1,bmse001303,24748,BMET001303,BMRB,Pseudoyohimbine,non-polymer,BMET001303,,,2019-09-18,,,,,,,52,26,,,,"InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17+,18-,19+/m0/s1",,,,,,,,,,,,0,no,yes,C21H26N2O3,354.44274,354.194342702,375.2647943,356.188412488,377.258864086,bmse001303.svg,SVG,,,bmse001303.mol,MOL,,,,,,,,,,,,NCI,NSC72116,,,
chem_comp,chem_comp_1,bmse001304,24772,BMET001304,BMRB,Beta-Lapachone,non-polymer,BMET001304,,,2019-09-19,,,,,,,32,18,,,,"InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3",,,,,,,,,,,,0,no,yes,C15H14O3,242.26986,242.094294308,257.144616878,242.094294308,257.144616878,bmse001304.svg,SVG,,,bmse001304.mol,MOL,,,,,,,,,,,,NCI,NSC26326,,,
chem_comp,chem_comp_1,bmse001305,24796,BMET001305,BMRB,Himbacine,non-polymer,BMET001305,,,2019-09-19,,,,,,,60,25,,,,"InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16-,17-,18+,19-,20+,21-/m1/s1",,,,,,,,,,,,0,no,no,C22H35NO2,345.5188,345.266779365,367.340585801,346.263814258,368.337620694,bmse001305.svg,SVG,,,bmse001305.mol,MOL,,,,,,,,,,,,NCI,NSC23969,,,
chem_comp,chem_comp_1,bmse001306,24820,BMET001306,BMRB,Atorvastatin,non-polymer,BMET001306,,,2019-09-20,,,,,,,76,41,,,,"InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1",,,,,,,,,,,,0,no,yes,C33H35FN2O5,558.6398032,558.25300045,591.363710104,560.247070236,593.35777989,bmse001306.svg,SVG,,,bmse001306.mol,MOL,,,,,,,,,,,,Cayman Chemical,10493,,,
chem_comp,chem_comp_1,bmse001307,24844,BMET001307,BMRB,Cordycepin,non-polymer,BMET001307,,,2019-09-19,,,,,,,31,18,,,,"InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,10+/m0/s1",,,,,,,,,,,,0,no,yes,C10H13N5O3,251.24192,251.101839301,261.135387681,256.087013766,266.120562146,bmse001307.svg,SVG,,,bmse001307.mol,MOL,,,,,,,,,,,,AvaChem,1926,,,
chem_comp,chem_comp_1,bmse001308,24868,BMET001308,BMRB,Neohesperidin,non-polymer,BMET001308,,,2019-09-19,,,,,,,77,43,,,,"InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1",,,,,,,,,,,,0,no,yes,C28H34O15,610.56056,610.189770388,638.283705852,610.189770388,638.283705852,bmse001308.svg,SVG,,,bmse001308.mol,MOL,,,,,,,,,,,,NCI,NSC31048,,,
chem_comp,chem_comp_1,bmse001309,24892,BMET001309,BMRB,Madecassic acid,non-polymer,BMET001309,,,2019-09-19,,,,,,,84,36,,,,"InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1",,,,,,,,,,,,0,no,no,C30H48O6,504.69852,504.345089256,534.445734396,504.345089256,534.445734396,bmse001309.svg,SVG,,,bmse001309.mol,MOL,,,,,,,,,,,,Cayman Chemical,11854,,,
chem_comp,chem_comp_1,bmse001310,24916,BMET001310,BMRB,Stictic acid,non-polymer,BMET001310,,,2019-09-19,,,,,,,42,28,,,,"InChI=1S/C19H14O9/c1-6-4-9(25-3)8(5-20)15-10(6)17(22)27-14-7(2)13(21)11-12(16(14)26-15)19(24)28-18(11)23/h4-5,19,21,24H,1-3H3/t19-/m0/s1",,,,,,,,,,,,0,no,yes,C19H14O9,386.30906,386.063782028,405.12752395,386.063782028,405.12752395,bmse001310.svg,SVG,,,bmse001310.mol,MOL,,,,,,,,,,,,NCI,NSC87511,,,
chem_comp,chem_comp_1,bmse001311,24940,BMET001311,BMRB,Ascochitine,non-polymer,BMET001311,,,2019-09-19,,,,,,,36,20,,,,"InChI=1S/C15H16O5/c1-4-7(2)14-8(3)9-5-11(16)12(15(18)19)13(17)10(9)6-20-14/h5-7,17H,4H2,1-3H3,(H,18,19)/t7-/m0/s1",,,,,,,,,,,,0,no,yes,C15H16O5,276.28454,276.099773612,291.150096182,276.099773612,291.150096182,bmse001311.svg,SVG,,,bmse001311.mol,MOL,,,,,,,,,,,,NCI,NSC114344,,,
chem_comp,chem_comp_1,bmse001312,24964,BMET001312,BMRB,Patchouli alcohol,non-polymer,BMET001312,,,2019-09-19,,,,,,,42,16,,,,"InChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m0/s1",,,,,,,,,,,,0,no,no,C15H26O,222.36634,222.198365452,237.248688022,222.198365452,237.248688022,bmse001312.svg,SVG,,,bmse001312.mol,MOL,,,,,,,,,,,,Avachem,1037,,,
chem_comp,chem_comp_1,bmse001313,24988,BMET001313,BMRB,Magnolin,non-polymer,BMET001313,,,2019-09-19,,,,,,,58,30,,,,"InChI=1S/C23H28O7/c1-24-17-7-6-13(8-18(17)25-2)21-15-11-30-22(16(15)12-29-21)14-9-19(26-3)23(28-5)20(10-14)27-4/h6-10,15-16,21-22H,11-12H2,1-5H3/t15-,16-,21+,22+/m0/s1",,,,,,,,,,,,0,no,yes,C23H28O7,416.46422,416.183503236,439.26066451,416.183503236,439.26066451,bmse001313.svg,SVG,,,bmse001313.mol,MOL,,,,,,,,,,,,AvaChem,2323,,,
chem_comp,chem_comp_1,bmse001314,25012,BMET001314,BMRB,Genipin,non-polymer,BMET001314,,,2019-09-19,,,,,,,30,16,,,,"InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1",,,,,,,,,,,,0,no,no,C11H14O5,226.22586,226.084123548,237.121026766,226.084123548,237.121026766,bmse001314.svg,SVG,,,bmse001314.mol,MOL,,,,,,,,,,,,Avachem,2339,,,
chem_comp,chem_comp_1,bmse001315,25036,BMET001315,BMRB,Bakuchiol,non-polymer,BMET001315,,,2019-09-19,,,,,,,43,19,,,,"InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1",,,,,,,,,,,,0,no,yes,C18H24O,256.38256,256.182715388,274.243102472,256.182715388,274.243102472,bmse001315.svg,SVG,,,bmse001315.mol,MOL,,,,,,,,,,,,AvaChem,3593,,,
chem_comp,chem_comp_1,bmse001316,25060,BMET001316,BMRB,Cardamonin,non-polymer,BMET001316,,,2019-09-19,,,,,,,34,20,,,,"InChI=1S/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7+",,,,,,,,,,,,0,no,yes,C16H14O4,270.27996,270.089208928,286.142886336,270.089208928,286.142886336,bmse001316.svg,SVG,,,bmse001316.mol,MOL,,,,,,,,,,,,AvaChem,1287,,,
chem_comp,chem_comp_1,bmse001317,25084,BMET001317,BMRB,Panaxatriol,non-polymer,BMET001317,,,2019-09-19,,,,,,,86,34,,,,"InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1",,,,,,,,,,,,0,no,no,C30H52O4,476.73148,476.386560144,506.487205284,476.386560144,506.487205284,bmse001317.svg,SVG,,,bmse001317.mol,MOL,,,,,,,,,,,,AvaChem,1870,,,
chem_comp,chem_comp_1,bmse001318,25108,BMET001318,BMRB,Silibinin,non-polymer,BMET001318,,,2019-09-19,,,,,,,57,35,,,,"InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1",,,,,,,,,,,,0,no,yes,C25H22O10,482.43618,482.121296904,507.205167854,482.121296904,507.205167854,bmse001318.svg,SVG,,,bmse001318.mol,MOL,,,,,,,,,,,,AvaChem,3619,,,
chem_comp,chem_comp_1,bmse001319,25132,BMET001319,BMRB,(-)-dehydrocostuslactone,non-polymer,BMET001319,,,2019-09-19,,,,,,,35,17,,,,"InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1",,,,,,,,,,,,0,no,no,C15H18O2,230.30222,230.130679816,245.181002386,230.130679816,245.181002386,bmse001319.svg,SVG,,,bmse001319.mol,MOL,,,,,,,,,,,,AvaChem Scientific,1220,,,
chem_comp,chem_comp_1,bmse001320,25156,BMET001320,BMRB,Galangin,non-polymer,BMET001320,,,2019-09-19,,,,,,,30,20,,,,"InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H",,,,,,,,,,,,0,no,yes,C15H10O5,270.2369,270.05282342,285.10314599,270.05282342,285.10314599,bmse001320.svg,SVG,,,bmse001320.mol,MOL,,,,,,,,,,,,AvaChem,1784,,,
chem_comp,chem_comp_1,bmse001321,25180,BMET001321,BMRB,Pterostilbene,non-polymer,BMET001321,,,2019-09-19,,,,,,,35,19,,,,"InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+",,,,,,,,,,,,0,no,yes,C16H16O3,256.29644,256.109944372,272.16362178,256.109944372,272.16362178,bmse001321.svg,SVG,,,bmse001321.mol,MOL,,,,,,,,,,,,Avachem,3543,,,
chem_comp,chem_comp_1,bmse001322,25204,BMET001322,BMRB,Purpurin,non-polymer,BMET001322,,,2019-09-19,,,,,,,27,19,,,,"InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H",,,,,,,,,,,,0,no,yes,C14H8O5,256.21032,256.037173356,270.084141088,256.037173356,270.084141088,bmse001322.svg,SVG,,,bmse001322.mol,MOL,,,,,,,,,,,,AvaChem,3626,,,
chem_comp,chem_comp_1,bmse001323,25228,BMET001323,BMRB,Paeonol,non-polymer,BMET001323,,,2019-09-19,,,,,,,22,12,,,,"InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3",,,,,,,,,,,,0,no,yes,C9H10O3,166.1739,166.06299418,175.093187722,166.06299418,175.093187722,bmse001323.svg,SVG,,,bmse001323.mol,MOL,,,,,,,,,,,,Avachem,1074,,,
chem_comp,chem_comp_1,bmse001324,25252,BMET001324,BMRB,Camptothecin,non-polymer,BMET001324,,,2019-09-19,,,,,,,42,26,,,,"InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1",,,,,,,,,,,,0,no,yes,C20H16N2O4,348.35204,348.111007002,368.178103762,350.105076788,370.172173548,bmse001324.svg,SVG,,,bmse001324.mol,MOL,,,,,,,,,,,,AvaChem,1021,,,
chem_comp,chem_comp_1,bmse001325,25276,BMET001325,BMRB,Maslinic acid,non-polymer,BMET001325,,,2019-09-19,,,,,,,82,34,,,,"InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1",,,,,,,,,,,,0,no,no,C30H48O4,472.69972,472.355260016,502.455905156,472.355260016,502.455905156,bmse001325.svg,SVG,,,bmse001325.mol,MOL,,,,,,,,,,,,Avachem,3159,,,
chem_comp,2_Fucosyllactose,bmse001326,25300,BMET001326,BMRB,2'-Fucosyllactose,non-polymer,BMET001326,,,2019-10-01,,,,,,,65,33,,,,"InChI=1S/C18H32O15/c1-5-9(24)12(27)14(29)17(30-5)33-16-13(28)11(26)8(4-21)31-18(16)32-15(7(23)3-20)10(25)6(22)2-19/h2,5-18,20-29H,3-4H2,1H3/t5-,6-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17-,18-/m0/s1",,,,,,,,,,,,0,no,no,C18H32O15,488.43768,488.174120324,506.234507408,488.174120324,506.234507408,bmse001326.svg,SVG,,,bmse001326.mol,MOL,,,,,,,,,,,,CarbSynth,OFO67391501,,,
chem_comp,Lacto_N_tetraose,bmse001327,25333,BMET001327,BMRB,Lacto-N-tetraose,non-polymer,BMET001327,,,2019-10-02,,,,,,,93,48,,,,"InChI=1S/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+/m1/s1",,,,,,,,,,,,0,no,no,C26H45NO21,707.6296,707.248407465,733.335633253,708.245442358,734.332668146,bmse001327.svg,SVG,,,bmse001327.mol,MOL,,,,,,,,,,,,Carbosynth,OL162665,,,
chem_comp,Lacto-N-fucopentaitolI,bmse001328,25366,BMET001328,BMRB,Lacto-N-fucopentaitolI,non-polymer,BMET001328,,,2019-10-01,,,,,,,113,58,,,,"InChI=1S/C32H55NO25/c1-7-14(39)18(43)22(47)30(50-7)58-27-19(44)15(40)9(3-34)54-32(27)56-25-13(33-8(2)38)29(52-10(4-35)16(25)41)57-26-17(42)11(5-36)53-31(23(26)48)55-24-12(6-37)51-28(49)21(46)20(24)45/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16+,17-,18+,19-,20+,21+,22-,23+,24+,25+,26-,27+,28-,29-,30-,31-,32-/m0/s1",,,,,,,,,,,,0,no,no,C32H55NO25,853.7708,853.306316265,885.413671081,854.303351158,886.410705974,bmse001328.svg,SVG,,,bmse001328.mol,MOL,,,,,,,,,,,,Carbosynth,OL05676,,,
chem_comp,3_Sialyllactose_Sodium_Salt,bmse001329,25399,BMET001329,BMRB,3'-Sialyllactose Sodium Salt,non-polymer,BMET001329,,,2019-10-02,,,,,,,82,44,,,,"InChI=1S/C23H39NO19.Na/c1-7(29)24-13-8(30)2-23(22(38)39,42-19(13)15(35)10(32)4-26)43-20-16(36)12(6-28)40-21(17(20)37)41-18(11(33)5-27)14(34)9(31)3-25;/h3,8-21,26-28,30-37H,2,4-6H2,1H3,(H,24,29)(H,38,39);/q;+1/p-1/t8-,9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19+,20-,21-,23-;/m0./s1",,,,,,,,,,,,0,no,no,C23H38NNaO19,655.53289,655.193572282,678.270733556,656.190607175,679.267768449,bmse001329.svg,SVG,,,bmse001329.mol,MOL,,,,,,,,,,,,Carbosynth,OS04397,,,
chem_comp,3-Fucosyllactose,bmse001330,25432,BMET001330,BMRB,3-Fucosyllactose,non-polymer,BMET001330,,,2019-10-01,,,,,,,65,33,,,,"InChI=1S/C18H32O15/c1-4-7(21)9(23)12(26)17(29-4)33-15-8(22)5(2-19)31-18(13(15)27)32-14-6(3-20)30-16(28)11(25)10(14)24/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9+,10+,11+,12-,13+,14+,15-,16-,17+,18-/m0/s1",,,,,,,,,,,,0,no,no,C18H32O15,488.43768,488.174120324,506.234507408,488.174120324,506.234507408,bmse001330.svg,SVG,,,bmse001330.mol,MOL,,,,,,,,,,,,CarboSynth,OF056731501,,,
chem_comp,6_Sialyllactose_sodium_salt,bmse001331,25465,BMET001331,BMRB,6'-Sialyllactose sodium salt,non-polymer,BMET001331,,,2019-10-02,,,,,,,82,43,,,,"InChI=1S/C23H39NO19/c1-6(27)24-11-7(28)2-23(22(37)38,43-19(11)12(30)8(29)3-25)39-5-10-13(31)14(32)17(35)21(41-10)42-18-9(4-26)40-20(36)16(34)15(18)33/h7-21,25-26,28-36H,2-5H2,1H3,(H,24,27)(H,37,38)/t7-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17+,18+,19+,20-,21-,23+/m0/s1",,,,,,,,,,,,0,no,no,C23H39NO19,633.55106,633.211628033,656.288789307,634.208662926,657.2858242,bmse001331.svg,SVG,,,bmse001331.mol,MOL,,,,,,,,,,,,CarboSynth,OS04398,,,
chem_comp,LNnT,bmse001332,25498,BMET001332,BMRB,LNnT,non-polymer,BMET001332,,,2019-10-01,,,,,,,93,48,,,,"InChI=1S/C26H45NO21/c1-6(32)27-11-14(35)20(46-25-18(39)15(36)12(33)7(2-28)43-25)10(5-31)45-24(11)48-22-13(34)8(3-29)44-26(19(22)40)47-21-9(4-30)42-23(41)17(38)16(21)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13+,14-,15+,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+/m1/s1",,,,,,,,,,,,0,no,no,C26H45NO21,707.6296,707.248407465,733.335633253,708.245442358,734.332668146,bmse001332.svg,SVG,,,bmse001332.mol,MOL,,,,,,,,,,,,Carbosynth,OL05765,,,
chem_comp,Tanshinone_IIA,bmse001333,25531,BMET001333,BMRB,Tanshinone IIA,non-polymer,BMET001333,,,2020-04-13,,,,,,,40,22,,,,"InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,9H,4-5,8H2,1-3H3",,,,,,,,,,,,0,no,yes,C19H18O3,294.34442,294.125594436,313.189336358,294.125594436,313.189336358,bmse001333.svg,SVG,,,bmse001333.mol,MOL,,,,,,,,,,,,Avachem,1071,,,
chem_comp,Schisandrin,bmse001334,25555,BMET001334,BMRB,Schisandrin,non-polymer,BMET001334,,,2020-04-13,,,,,,,63,31,,,,"InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3/t13-,24-/m1/s1",,,,,,,,,,,,0,no,yes,C24H32O7,432.50668,432.214803364,456.295319476,432.214803364,456.295319476,bmse001334.svg,SVG,,,bmse001334.mol,MOL,,,,,,,,,,,,Avachem,1273,,,
chem_comp,Lovastatin,bmse001335,25579,BMET001335,BMRB,Lovastatin,non-polymer,BMET001335,,,2020-04-13,,,,,,,65,29,,,,"InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1",,,,,,,,,,,,0,no,no,C24H36O5,404.53964,404.256274252,428.336790364,404.256274252,428.336790364,bmse001335.svg,SVG,,,bmse001335.mol,MOL,,,,,,,,,,,,Avachem,1646,,,
chem_comp,Tangeretin,bmse001336,25603,BMET001336,BMRB,Tangeretin,non-polymer,BMET001336,,,2020-04-13,,,,,,,47,27,,,,"InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3",,,,,,,,,,,,0,no,yes,C20H20O7,372.3686,372.12090298,392.18799974,372.12090298,392.18799974,bmse001336.svg,SVG,,,bmse001336.mol,MOL,,,,,,,,,,,,Avachem,1150,,,
chem_comp,Estradiene_dione_3_keta,bmse001337,25627,BMET001337,BMRB,Estradiene dione-3-keta,non-polymer,BMET001337,,,2020-04-13,,,,,,,49,23,,,,"InChI=1S/C20H26O3/c1-19-8-6-15-14-7-9-20(22-10-11-23-20)12-13(14)2-3-16(15)17(19)4-5-18(19)21/h6,16-17H,2-5,7-12H2,1H3/t16-,17+,19+/m1/s1",,,,,,,,,,,,0,no,no,C20H26O3,314.41864,314.188194692,334.255291452,314.188194692,334.255291452,bmse001337.svg,SVG,,,bmse001337.mol,MOL,,,,,,,,,,,,Avachem,2604,,,
chem_comp,4_Ipomeanol,bmse001338,25651,BMET001338,BMRB,4-Ipomeanol,non-polymer,BMET001338,,,2020-04-13,,,,,,,24,12,,,,"InChI=1S/C9H12O3/c1-7(10)2-3-9(11)8-4-5-12-6-8/h4-7,10H,2-3H2,1H3/t7-/m1/s1",,,,,,,,,,,,0,no,yes,C9H12O3,168.18978,168.078644244,177.108837786,168.078644244,177.108837786,bmse001338.svg,SVG,,,bmse001338.mol,MOL,,,,,,,,,,,,NCI,NSC349438,,,
chem_comp,Streptonigrin,bmse001339,25675,BMET001339,BMRB,Streptonigrin,non-polymer,BMET001339,,,2020-04-13,,,,,,,59,37,,,,"InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34)",,,,,,,,,,,,0,no,yes,C25H22N4O8,506.46418,506.143763684,531.227634634,510.131903256,535.215774206,bmse001339.svg,SVG,,,bmse001339.mol,MOL,,,,,,,,,,,,NCI,NSC45383,,,
chem_comp,chem_comp_1,bmse010085,27424,1,BMRB,sinapaldehyde,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+",,,,,,,,,,,,,no,yes,C11 H12 O4,208.21058,208.0735588736,219.1104620894,208.0735588736,219.1104620894,bmse010085.png,png,,,bmse010085.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,Ellipticine,bmse001340,25699,BMET001340,BMRB,Ellipticine,non-polymer,BMET001340,,,2020-04-13,,,,,,,33,19,,,,"InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3",,,,,,,,,,,,0,no,yes,C17H14N2,246.30646,246.115698458,263.172730704,248.109768244,265.16680049,bmse001340.svg,SVG,,,bmse001340.mol,MOL,,,,,,,,,,,,NCI,NSC71795,,,
chem_comp,Colchicine,bmse001341,25723,BMET001341,BMRB,Colchicine,non-polymer,BMET001341,,,2020-04-13,,,,,,,54,29,,,,"InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1",,,,,,,,,,,,0,no,yes,C22H25NO6,399.437,399.168187525,421.241993961,400.165222418,422.239028854,bmse001341.svg,SVG,,,bmse001341.mol,MOL,,,,,,,,,,,,NCI,NSC757,,,
chem_comp,Daunorubicin,bmse001342,25747,BMET001342,BMRB,Daunorubicin,non-polymer,BMET001342,,,2020-04-13,,,,,,,67,38,,,,"InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1",,,,,,,,,,,,0,no,yes,C27H29NO10,527.51986,527.179146133,554.269726759,528.176181026,555.266761652,bmse001342.svg,SVG,,,bmse001342.mol,MOL,,,,,,,,,,,,NCI,NSC82151,,,
chem_comp,Voglibose,bmse001343,25771,BMET001343,BMRB,Voglibose,non-polymer,BMET001343,,,2020-04-13,,,,,,,39,18,,,,"InChI=1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/t6-,7-,8+,9-,10-/m0/s1",,,,,,,,,,,,0,no,no,C10H21NO7,267.27624,267.131802017,277.165350397,268.12883691,278.16238529,bmse001343.svg,SVG,,,bmse001343.mol,MOL,,,,,,,,,,,,Avachem,2249,,,
chem_comp,chem_comp_1,bmse010001,25792,1,BMRB,1-(4-Hydroxyphenyl)ethanol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C8H10O2/c1-6(9)7-2-4-8(10)5-3-7/h2-6,9-10H,1H3/t6-/m0/s1",,,,,,,,,,,,,no,yes,C8 H10 O2,138.1638,138.0680795652,146.0949182676,138.0680795652,146.0949182676,bmse010001.png,png,,,bmse010001.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010002,25812,1,BMRB,Apocynol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H12O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-6,10-11H,1-2H3/t6-/m1/s1",,,,,,,,,,,,,no,yes,C9 H12 O3,168.18978,168.0786442515,177.1088377917,168.0786442515,177.1088377917,bmse010002.png,png,,,bmse010002.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010003,25832,1,BMRB,"1-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H14O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-6,11-12H,1-3H3/t6-/m1/s1",,,,,,,,,,,,,no,yes,C10 H14 O4,198.21576,198.0892089378,208.1227573158,198.0892089378,208.1227573158,bmse010003.png,png,,,bmse010003.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010004,25852,1,BMRB,"1-(3,4-Dimethoxyphenyl)ethanol",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H14O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-7,11H,1-3H3/t7-/m1/s1",,,,,,,,,,,,,no,yes,C10 H14 O3,182.21636,182.0942943157,192.1278426937,182.0942943157,192.1278426937,bmse010004.png,png,,,bmse010004.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010005,25872,1,BMRB,p-Hydroxybenzaldehyde,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",,,,,,,,,,,,,no,yes,C7 H6 O2,122.12134,122.0367794368,129.0602633014,122.0367794368,129.0602633014,bmse010005.png,png,,,bmse010005.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010006,25892,1,BMRB,vanillin,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",,,,,,,,,,,,,no,yes,C8 H8 O3,152.14732,152.0473441231,160.0741828255,152.0473441231,160.0741828255,bmse010006.png,png,,,bmse010006.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010007,25912,1,BMRB,Syringyl alcohol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H12O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-4,10-11H,5H2,1-2H3",,,,,,,,,,,,,no,yes,C9 H12 O4,184.18918,184.0735588736,193.1037524138,184.0735588736,193.1037524138,bmse010007.png,png,,,bmse010007.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010008,25932,1,BMRB,Methyl 4-acetoxybenzoate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H10O4/c1-7(11)14-9-5-3-8(4-6-9)10(12)13-2/h3-6H,1-2H3",,,,,,,,,,,,,no,yes,C10 H10 O4,194.184,194.0579088094,204.0914571874,194.0579088094,204.0914571874,bmse010008.png,png,,,bmse010008.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010009,25952,1,BMRB,Methyl 4-hydroxybenzoate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3",,,,,,,,,,,,,no,yes,C8 H8 O3,152.14732,152.0473441231,160.0741828255,152.0473441231,160.0741828255,bmse010009.png,png,,,bmse010009.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010010,25972,1,BMRB,4-Hydroxy-3-methoxybenzyl alcohol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3",,,,,,,,,,,,,no,yes,C8 H10 O3,154.1632,154.0629941873,162.0898328897,154.0629941873,162.0898328897,bmse010010.png,png,,,bmse010010.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010011,25992,1,BMRB,"2,3-Diacetoxypropioveratrone",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C15H18O7/c1-9(16)21-8-14(22-10(2)17)15(18)11-5-6-12(19-3)13(7-11)20-4/h5-7,14H,8H2,1-4H3/t14-/m0/s1",,,,,,,,,,,,,no,yes,C15 H18 O7,310.29922,310.1052529325,325.1555754995,310.1052529325,325.1555754995,bmse010011.png,png,,,bmse010011.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010012,26012,1,BMRB,p-Anisic_acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",,,,,,,,,,,,,no,yes,C8 H8 O3,152.14732,152.0473441231,160.0741828255,152.0473441231,160.0741828255,bmse010012.png,png,,,bmse010012.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010013,26032,1,BMRB,lignin_cw_compound_22,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C18H20O7/c1-21-13-6-5-7-14(22-2)18(13)25-10-12(19)11-8-15(23-3)17(20)16(9-11)24-4/h5-9,20H,10H2,1-4H3",,,,,,,,,,,,,no,yes,C18 H20 O7,348.3472,348.1209029967,366.1812900771,348.1209029967,366.1812900771,bmse010013.png,png,,,bmse010013.mol,MDL,,,,,,,,,,,,,,"b-O-4 Dimers, 2-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010014,26052,1,BMRB,Hydroxyphenylethanol diacetate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C12H14O4/c1-8(15-9(2)13)11-4-6-12(7-5-11)16-10(3)14/h4-8H,1-3H3/t8-/m1/s1",,,,,,,,,,,,,no,yes,C12 H14 O4,222.23716,222.0892089378,234.1294669914,222.0892089378,234.1294669914,bmse010014.png,png,,,bmse010014.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010015,26072,1,BMRB,4-acetoxybenzyl acetate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C11H12O4/c1-8(12)14-7-10-3-5-11(6-4-10)15-9(2)13/h3-6H,7H2,1-2H3",,,,,,,,,,,,,no,yes,C11 H12 O4,208.21058,208.0735588736,219.1104620894,208.0735588736,219.1104620894,bmse010015.png,png,,,bmse010015.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010016,26092,1,BMRB,Methyl-p-anisate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3",,,,,,,,,,,,,no,yes,C9 H10 O3,166.1739,166.0629941873,175.0931877275,166.0629941873,175.0931877275,bmse010016.png,png,,,bmse010016.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010017,26112,1,BMRB,lignin_cw_compound_26,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C20H22O8/c1-12(21)28-20-17(25-4)9-13(10-18(20)26-5)14(22)11-27-19-15(23-2)7-6-8-16(19)24-3/h6-10H,11H2,1-5H3",,,,,,,,,,,,,no,yes,C20 H22 O8,390.38388,390.131467683,410.198564439,390.131467683,410.198564439,bmse010017.png,png,,,bmse010017.mol,MDL,,,,,,,,,,,,,,"b-O-4 Dimers, 2-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010018,26132,1,BMRB,lignin_cw_compound_27,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C19H20O7/c1-12(20)26-19-17(23-3)9-13(10-18(19)24-4)14(21)11-25-16-8-6-5-7-15(16)22-2/h5-10H,11H2,1-4H3",,,,,,,,,,,,,no,yes,C19 H20 O7,360.3579,360.1209029967,379.1846449149,360.1209029967,379.1846449149,bmse010018.png,png,,,bmse010018.mol,MDL,,,,,,,,,,,,,,"b-O-4 Dimers, 2-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010019,26152,1,BMRB,Dehydrodivanillin,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C16H14O6/c1-21-13-5-9(7-17)3-11(15(13)19)12-4-10(8-18)6-14(22-2)16(12)20/h3-8,19-20H,1-2H3",,,,,,,,,,,,,no,yes,C16 H14 O6,302.27876,302.079038182,318.1327155868,302.079038182,318.1327155868,bmse010019.png,png,,,bmse010019.mol,mol,,,,,,,,,,,,,,5-5 Dimers,,
chem_comp,chem_comp_1,bmse010020,26169,1,BMRB,lignin_cw_compound_29,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C27H34O11/c1-15(36-17(3)29)20-12-23(33-7)27(24(13-20)34-8)38-25(14-35-16(2)28)26(37-18(4)30)19-9-10-21(31-5)22(11-19)32-6/h9-13,15,25-26H,14H2,1-8H3",,,,,,,,,,,,,no,yes,C27 H34 O11,534.55226,534.2101119345,561.3006925551,534.2101119345,561.3006925551,bmse010020.png,png,,,bmse010020.mol,MDL,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010021,26189,1,BMRB,lignin_cw_compound_2,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C21H28O8/c1-12(23)14-9-17(27-4)21(18(10-14)28-5)29-19(11-22)20(24)13-6-7-15(25-2)16(8-13)26-3/h6-10,12,19-20,22-24H,11H2,1-5H3",,,,,,,,,,,,,no,yes,C21 H28 O8,408.44222,408.1784178756,429.2488694694,408.1784178756,429.2488694694,bmse010021.png,png,,,bmse010021.mol,MDL,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010022,26209,1,BMRB,Xylan,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C5H10O6/c6-1-2(7)4(9)11-5(10)3(1)8/h1-10H/t1-,2-,3+,4-,5+",,,,,,,,,,,,,no,yes,C5 H10 O6,166.1293,166.0477380536,171.0645122426,166.0477380536,171.0645122426,bmse010022.png,png,,,bmse010022.mol,mol,,,,,,,,,,,,,,Misc. Compounds,,
chem_comp,chem_comp_1,bmse010023,26223,1,BMRB,Dihydroferulic Acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)",,,,,,,,,,,,,no,yes,C10 H12 O4,196.19988,196.0735588736,206.1071072516,196.0735588736,206.1071072516,bmse010023.png,png,,,bmse010023.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010024,26243,1,BMRB,4-Methoxyacetophenone,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3",,,,,,,,,,,,,no,yes,C9 H10 O2,150.1745,150.0680795652,159.0982731054,150.0680795652,159.0982731054,bmse010024.png,png,,,bmse010024.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010025,26263,1,BMRB,p-Methoxybenzyl alcohol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3",,,,,,,,,,,,,no,yes,C8 H10 O2,138.1638,138.0680795652,146.0949182676,138.0680795652,146.0949182676,bmse010025.png,png,,,bmse010025.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010026,26283,1,BMRB,Phenol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",,,,,,,,,,,,,no,yes,C6 H6 O,94.11124,94.0418648147,100.0619938415,94.0418648147,100.0619938415,bmse010026.png,png,,,bmse010026.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010027,26303,1,BMRB,Guaiacol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3",,,,,,,,,,,,,no,yes,C7 H8 O2,124.13722,124.052429501,131.0759133656,124.052429501,131.0759133656,bmse010027.png,png,,,bmse010027.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010028,26323,1,BMRB,p-Hydroxybenzyl alcohol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2",,,,,,,,,,,,,no,yes,C7 H8 O2,124.13722,124.052429501,131.0759133656,124.052429501,131.0759133656,bmse010028.png,png,,,bmse010028.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010029,26343,1,BMRB,"3,4-Dimethoxybenzyl alcohol",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5,10H,6H2,1-2H3",,,,,,,,,,,,,no,yes,C9 H12 O3,168.18978,168.0786442515,177.1088377917,168.0786442515,177.1088377917,bmse010029.png,png,,,bmse010029.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010030,26363,1,BMRB,p-hydroxyacetophenone,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3",,,,,,,,,,,,,no,yes,C8 H8 O2,136.14792,136.052429501,144.0792682034,136.052429501,144.0792682034,bmse010030.png,png,,,bmse010030.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010031,26383,1,BMRB,acetovanillone,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3",,,,,,,,,,,,,no,yes,C9 H10 O3,166.1739,166.0629941873,175.0931877275,166.0629941873,175.0931877275,bmse010031.png,png,,,bmse010031.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010032,26403,1,BMRB,acetosyringone,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3",,,,,,,,,,,,,no,yes,C10 H12 O4,196.19988,196.0735588736,206.1071072516,196.0735588736,206.1071072516,bmse010032.png,png,,,bmse010032.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010033,26423,1,BMRB,Acetoveratrone,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H12O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-6H,1-3H3",,,,,,,,,,,,,no,yes,C10 H12 O3,180.20048,180.0786442515,190.1121926295,180.0786442515,190.1121926295,bmse010033.png,png,,,bmse010033.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010034,26443,1,BMRB,lignin_cw_compound_1001,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C26H26O8/c1-31-21-5-3-4-6-22(21)33-24(16-27)26(18-10-13-20(29)23(15-18)32-2)34-25(30)14-9-17-7-11-19(28)12-8-17/h3-15,24,26-29H,16H2,1-2H3/b14-9+",,,,,,,,,,,,,no,yes,C26 H26 O8,466.47984,466.1627678114,492.2499935942,466.1627678114,492.2499935942,bmse010034.png,png,,,bmse010034.mol,mol,,,,,,,,,,,,,,"More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid",,
chem_comp,chem_comp_1,bmse010035,26457,1,BMRB,lignin_cw_compound_1002,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C26H26O8/c1-31-21-5-3-4-6-22(21)33-24(16-27)26(18-10-13-20(29)23(15-18)32-2)34-25(30)14-9-17-7-11-19(28)12-8-17/h3-15,24,26-29H,16H2,1-2H3/b14-9+",,,,,,,,,,,,,no,yes,C26 H26 O8,466.47984,466.1627678114,492.2499935942,466.1627678114,492.2499935942,bmse010035.png,png,,,bmse010035.mol,mol,,,,,,,,,,,,,,"More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid",,
chem_comp,chem_comp_1,bmse010036,26471,1,BMRB,lignin_cw_compound_1003,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C27H28O9/c1-32-21-6-4-5-7-22(21)35-25(16-28)27(18-10-12-20(30)24(15-18)34-3)36-26(31)13-9-17-8-11-19(29)23(14-17)33-2/h4-15,25,27-30H,16H2,1-3H3/b13-9+/t25-,27-/m0/s1",,,,,,,,,,,,,no,yes,C27 H28 O9,496.50582,496.1733324977,523.2639131183,496.1733324977,523.2639131183,bmse010036.png,png,,,bmse010036.mol,mol,,,,,,,,,,,,,,"More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid",,
chem_comp,chem_comp_1,bmse010037,26485,1,BMRB,lignin_cw_compound_1004,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C27H28O9/c1-32-21-6-4-5-7-22(21)35-25(16-28)27(18-10-12-20(30)24(15-18)34-3)36-26(31)13-9-17-8-11-19(29)23(14-17)33-2/h4-15,25,27-30H,16H2,1-3H3/b13-9+/t25-,27-/m0/s1",,,,,,,,,,,,,no,yes,C27 H28 O9,496.50582,496.1733324977,523.2639131183,496.1733324977,523.2639131183,bmse010037.png,png,,,bmse010037.mol,mol,,,,,,,,,,,,,,"More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid",,
chem_comp,chem_comp_1,bmse010038,26502,1,BMRB,lignin_cw_compound_1005,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C32H32O11/c1-20(33)39-19-30(42-27-9-7-6-8-26(27)37-4)32(24-13-16-28(41-22(3)35)29(18-24)38-5)43-31(36)17-12-23-10-14-25(15-11-23)40-21(2)34/h6-18,30,32H,19H2,1-5H3/b17-12+/t30-,32-/m0/s1",,,,,,,,,,,,,no,yes,C32 H32 O11,592.58988,592.1944618703,624.3018166799,592.1944618703,624.3018166799,bmse010038.png,png,,,bmse010038.mol,mol,,,,,,,,,,,,,,"More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid",,
chem_comp,chem_comp_1,bmse010039,26516,1,BMRB,lignin_cw_compound_1006,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C32H32O11/c1-20(33)39-19-30(42-27-9-7-6-8-26(27)37-4)32(24-13-16-28(41-22(3)35)29(18-24)38-5)43-31(36)17-12-23-10-14-25(15-11-23)40-21(2)34/h6-18,30,32H,19H2,1-5H3/b17-12+/t30-,32-/m0/s1",,,,,,,,,,,,,no,yes,C32 H32 O11,592.58988,592.1944618703,624.3018166799,592.1944618703,624.3018166799,bmse010039.png,png,,,bmse010039.mol,mol,,,,,,,,,,,,,,"More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid",,
chem_comp,chem_comp_1,bmse010040,26530,1,BMRB,"1-(4-acetoxy-3,5-dimethoxyphenyl)-1,3-diacetoxy-2-[4-(1-acetoxyethyl)phenoxy] propane",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C27H32O11/c1-15(35-17(3)29)20-8-10-22(11-9-20)38-25(14-34-16(2)28)26(36-18(4)30)21-12-23(32-6)27(37-19(5)31)24(13-21)33-7/h8-13,15,25-26H,14H2,1-7H3/t15-,25+,26+/m1/s1",,,,,,,,,,,,,no,yes,C27 H32 O11,532.53638,532.1944618703,559.2850424909,532.1944618703,559.2850424909,bmse010040.png,png,,,bmse010040.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010041,26550,1,BMRB,Guaiacylglycerol-B-guaiacyl ether,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3/t16-,17-/m0/s1",,,,,,,,,,,,,no,yes,C17 H20 O6,320.3371,320.1259883746,337.1830206172,320.1259883746,337.1830206172,bmse010041.png,png,,,bmse010041.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010042,26570,1,BMRB,Guaiacylglycerol-B-guaiacyl ether,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3/t16-,17-/m0/s1",,,,,,,,,,,,,no,yes,C17 H20 O6,320.3371,320.1259883746,337.1830206172,320.1259883746,337.1830206172,bmse010042.png,png,,,bmse010042.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010043,26590,1,BMRB,Acetylated acetovanillone,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C11H12O4/c1-7(12)9-4-5-10(15-8(2)13)11(6-9)14-3/h4-6H,1-3H3",,,,,,,,,,,,,no,yes,C11 H12 O4,208.21058,208.0735588736,219.1104620894,208.0735588736,219.1104620894,bmse010043.png,png,,,bmse010043.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010044,26610,1,BMRB,Veratrylglycerol-B-guaiacyl ether,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C18H22O6/c1-21-13-6-4-5-7-15(13)24-17(11-19)18(20)12-8-9-14(22-2)16(10-12)23-3/h4-10,17-20H,11H2,1-3H3/t17-,18-/m0/s1",,,,,,,,,,,,,no,yes,C18 H22 O6,334.36368,334.1416384388,352.2020255192,334.1416384388,352.2020255192,bmse010044.png,png,,,bmse010044.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010045,26630,1,BMRB,Veratrylglycerol-B-guaiacyl ether,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C18H22O6/c1-21-13-6-4-5-7-15(13)24-17(11-19)18(20)12-8-9-14(22-2)16(10-12)23-3/h4-10,17-20H,11H2,1-3H3/t17-,18-/m0/s1",,,,,,,,,,,,,no,yes,C18 H22 O6,334.36368,334.1416384388,352.2020255192,334.1416384388,352.2020255192,bmse010045.png,png,,,bmse010045.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010046,26650,1,BMRB,Erone,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C17H18O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16,18-19H,10H2,1-2H3/t16-/m0/s1",,,,,,,,,,,,,no,yes,C17 H18 O6,318.32122,318.1103383104,335.167370553,318.1103383104,335.167370553,bmse010046.png,png,,,bmse010046.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain, a-C=O",,
chem_comp,chem_comp_1,bmse010047,26670,1,BMRB,Vanillyl-B-D-Glucoside,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C14H20O8/c1-20-9-4-7(2-3-8(9)16)6-21-14-13(19)12(18)11(17)10(5-15)22-14/h2-4,10-19H,5-6H2,1H3/t10-,11-,12+,13-,14-/m1/s1",,,,,,,,,,,,,no,yes,C14 H20 O8,316.3038,316.1158176188,330.162785348,316.1158176188,330.162785348,bmse010047.png,png,,,bmse010047.mol,mol,,,,,,,,,,,,,,Misc. Compounds,,
chem_comp,chem_comp_1,bmse010048,26687,1,BMRB,Acetylated ferulic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C12H12O5/c1-8(13)17-10-5-3-9(4-6-12(14)15)7-11(10)16-2/h3-7H,1-2H3,(H,14,15)/b6-4+",,,,,,,,,,,,,no,yes,C12 H12 O5,236.22068,236.0684734957,248.1087315493,236.0684734957,248.1087315493,bmse010048.png,png,,,bmse010048.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010049,26707,1,BMRB,Pinoresinol diacetate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C24H26O8/c1-13(25)31-19-7-5-15(9-21(19)27-3)23-17-11-30-24(18(17)12-29-23)16-6-8-20(32-14(2)26)22(10-16)28-4/h5-10,17-18,23-24H,11-12H2,1-4H3/t17-,18-,23-,24-/m1/s1",,,,,,,,,,,,,no,yes,C24 H26 O8,442.45844,442.1627678114,466.2432839186,442.1627678114,466.2432839186,bmse010049.png,png,,,bmse010049.mol,mol,,,,,,,,,,,,,,b-b Dimers,,
chem_comp,chem_comp_1,bmse010050,26727,1,BMRB,Veratrone,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C18H20O6/c1-21-13-6-4-5-7-15(13)24-17(11-19)18(20)12-8-9-14(22-2)16(10-12)23-3/h4-10,17,19H,11H2,1-3H3/t17-/m0/s1",,,,,,,,,,,,,no,yes,C18 H20 O6,332.3478,332.1259883746,350.186375455,332.1259883746,350.186375455,bmse010050.png,png,,,bmse010050.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain, a-C=O",,
chem_comp,chem_comp_1,bmse010051,26747,1,BMRB,acetylated isoeugenol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4-8H,1-3H3/b5-4+",,,,,,,,,,,,,no,yes,C12 H14 O3,206.23776,206.0942943157,218.1345523693,206.0942943157,218.1345523693,bmse010051.png,png,,,bmse010051.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010052,26767,1,BMRB,Isoeugenol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+",,,,,,,,,,,,,no,yes,C10 H12 O2,164.20108,164.0837296294,174.1172780074,164.0837296294,174.1172780074,bmse010052.png,png,,,bmse010052.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010053,26787,1,BMRB,Eugenol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3",,,,,,,,,,,,,no,yes,C10 H12 O2,164.20108,164.0837296294,174.1172780074,164.0837296294,174.1172780074,bmse010053.png,png,,,bmse010053.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010054,26807,1,BMRB,"4-Allyl-2,6-dimethoxyphenol",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C11H14O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h4,6-7,12H,1,5H2,2-3H3",,,,,,,,,,,,,no,yes,C11 H14 O3,194.22706,194.0942943157,205.1311975315,194.0942943157,205.1311975315,bmse010054.png,png,,,bmse010054.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010055,26827,1,BMRB,acetylated eugenol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3",,,,,,,,,,,,,no,yes,C12 H14 O3,206.23776,206.0942943157,218.1345523693,206.0942943157,218.1345523693,bmse010055.png,png,,,bmse010055.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010056,26847,1,BMRB,"1-(3,5-dimethoxy-4-acetoxyphenyl)-2-propene",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C13H16O4/c1-5-6-10-7-11(15-3)13(17-9(2)14)12(8-10)16-4/h5,7-8H,1,6H2,2-4H3",,,,,,,,,,,,,no,yes,C13 H16 O4,236.26374,236.104859002,249.1484718934,236.104859002,249.1484718934,bmse010056.png,png,,,bmse010056.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010057,26867,1,BMRB,Syringylresinol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21-,22-/m1/s1",,,,,,,,,,,,,no,yes,C22 H26 O8,418.43704,418.1627678114,440.236574243,418.1627678114,440.236574243,bmse010057.png,png,,,bmse010057.mol,mol,,,,,,,,,,,,,,b-b Dimers,,
chem_comp,chem_comp_1,bmse010058,26887,1,BMRB,Coniferin acetate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C26H32O13/c1-14(27)33-11-7-8-19-9-10-20(21(12-19)32-6)38-26-25(37-18(5)31)24(36-17(4)30)23(35-16(3)29)22(39-26)13-34-15(2)28/h7-10,12,22-26H,11,13H2,1-6H3/b8-7+/t22-,23-,24+,25-,26-/m1/s1",,,,,,,,,,,,,no,yes,C26 H32 O13,552.52448,552.1842911145,578.2715168973,552.1842911145,578.2715168973,bmse010058.png,png,,,bmse010058.mol,mol,,,,,,,,,,,,,,Misc. Compounds,,
chem_comp,chem_comp_1,bmse010059,26907,1,BMRB,Syringin acetate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C27H34O14/c1-14(28)35-10-8-9-19-11-20(33-6)23(21(12-19)34-7)41-27-26(39-18(5)32)25(38-17(4)31)24(37-16(3)30)22(40-27)13-36-15(2)29/h8-9,11-12,22,24-27H,10,13H2,1-7H3/b9-8+/t22-,24-,25+,26-,27+/m1/s1",,,,,,,,,,,,,no,yes,C27 H34 O14,582.55046,582.1948558008,609.2854364214,582.1948558008,609.2854364214,bmse010059.png,png,,,bmse010059.mol,mol,,,,,,,,,,,,,,Misc. Compounds,,
chem_comp,chem_comp_1,bmse010060,26927,1,BMRB,Syringylresinol diacetate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C26H30O10/c1-13(27)35-25-19(29-3)7-15(8-20(25)30-4)23-17-11-34-24(18(17)12-33-23)16-9-21(31-5)26(36-14(2)28)22(10-16)32-6/h7-10,17-18,23-24H,11-12H2,1-6H3",,,,,,,,,,,,,no,yes,C26 H30 O10,502.5104,502.183897184,528.2711229668,502.183897184,528.2711229668,bmse010060.png,png,,,bmse010060.mol,mol,,,,,,,,,,,,,,b-b Dimers,,
chem_comp,chem_comp_1,bmse010061,26947,1,BMRB,cis-Ferulic Acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3-/f/h12H",,,,,,,,,,,,,no,yes,C10 H10 O4,194.184,194.0579088094,204.0914571874,194.0579088094,204.0914571874,bmse010061.png,png,,,bmse010061.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010062,26970,1,BMRB,lignin_cw_compound_125,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C14H14O3/c15-12-8-6-11(7-9-12)14(16)10-17-13-4-2-1-3-5-13/h1-9,14-16H,10H2/t14-/m0/s1",,,,,,,,,,,,,no,yes,C14 H14 O3,230.25916,230.0942943157,244.1412620449,230.0942943157,244.1412620449,bmse010062.png,png,,,bmse010062.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 2-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010063,26990,1,BMRB,lignin_cw_compound_126,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C16H18O5/c1-19-14-5-3-4-6-15(14)21-10-13(18)11-7-8-12(17)16(9-11)20-2/h3-9,13,17-18H,10H2,1-2H3/t13-/m1/s1",,,,,,,,,,,,,no,yes,C16 H18 O5,290.31112,290.1154236883,306.1691010931,290.1154236883,306.1691010931,bmse010063.png,png,,,bmse010063.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 2-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010064,27010,1,BMRB,Dihydrocoumaric acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)",,,,,,,,,,,,,no,yes,C9 H10 O3,166.1739,166.0629941873,175.0931877275,166.0629941873,175.0931877275,bmse010064.png,png,,,bmse010064.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010065,27030,1,BMRB,acetylated dihydrocoumaric acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C11H12O4/c1-8(12)15-10-5-2-9(3-6-10)4-7-11(13)14/h2-3,5-6H,4,7H2,1H3,(H,13,14)",,,,,,,,,,,,,no,yes,C11 H12 O4,208.21058,208.0735588736,219.1104620894,208.0735588736,219.1104620894,bmse010065.png,png,,,bmse010065.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010066,27050,1,BMRB,acetylated coumaric acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C11H10O4/c1-8(12)15-10-5-2-9(3-6-10)4-7-11(13)14/h2-7H,1H3,(H,13,14)/b7-4+",,,,,,,,,,,,,no,yes,C11 H10 O4,206.1947,206.0579088094,217.0948120252,206.0579088094,217.0948120252,bmse010066.png,png,,,bmse010066.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010067,27070,1,BMRB,lignin_cw_compound_130,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C13H16O6/c1-7(19-8(2)14)12(15)9-5-10(17-3)13(16)11(6-9)18-4/h5-7,16H,1-4H3/t7-/m1/s1",,,,,,,,,,,,,no,yes,C13 H16 O6,268.26254,268.0946882462,281.1383011376,268.0946882462,281.1383011376,bmse010067.png,png,,,bmse010067.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010068,27090,1,BMRB,lignin_cw_compound_132,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C17H20O5/c1-11(18)12-3-6-14(7-4-12)22-10-16(20)13-5-8-15(19)17(9-13)21-2/h3-9,11,16,18-20H,10H2,1-2H3/t11-,16-/m0/s1",,,,,,,,,,,,,no,yes,C17 H20 O5,304.3377,304.1310737525,321.1881059951,304.1310737525,321.1881059951,bmse010068.png,png,,,bmse010068.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 2-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010069,27110,1,BMRB,lignin_cw_compound_134,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C20H26O8/c1-11(22)13-8-16(26-3)20(17(9-13)27-4)28-18(10-21)19(24)12-5-6-14(23)15(7-12)25-2/h5-9,11,18-19,21-24H,10H2,1-4H3/t11-,18+,19+/m0/s1",,,,,,,,,,,,,no,yes,C20 H26 O8,394.41564,394.1627678114,414.2298645674,394.1627678114,414.2298645674,bmse010069.png,png,,,bmse010069.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010070,27130,1,BMRB,lignin_cw_compound_135,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C20H26O7/c1-12(22)14-9-18(25-3)20(19(10-14)26-4)27-15(11-21)7-13-5-6-16(23)17(8-13)24-2/h5-6,8-10,12,15,21-23H,7,11H2,1-4H3/t12-,15-/m0/s1",,,,,,,,,,,,,no,yes,C20 H26 O7,378.41624,378.1678531893,398.2349499453,378.1678531893,398.2349499453,bmse010070.png,png,,,bmse010070.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010071,27150,1,BMRB,Vinyl guaiacol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3",,,,,,,,,,,,,no,yes,C9 H10 O2,150.1745,150.0680795652,159.0982731054,150.0680795652,159.0982731054,bmse010071.png,png,,,bmse010071.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010072,27170,1,BMRB,lignin_cw_compound_138,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C23H26O8/c1-14(29-15(2)24)18-6-9-20(10-7-18)28-13-23(31-17(4)26)19-8-11-21(30-16(3)25)22(12-19)27-5/h6-12,14,23H,13H2,1-5H3/t14-,23+/m0/s1",,,,,,,,,,,,,no,yes,C23 H26 O8,430.44774,430.1627678114,453.2399290808,430.1627678114,453.2399290808,bmse010072.png,png,,,bmse010072.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 2-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010073,27190,1,BMRB,acetylated coniferylaldehyde,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C12H12O4/c1-9(14)16-11-6-5-10(4-3-7-13)8-12(11)15-2/h3-8H,1-2H3/b4-3+",,,,,,,,,,,,,no,yes,C12 H12 O4,220.22128,220.0735588736,232.1138169272,220.0735588736,232.1138169272,bmse010073.png,png,,,bmse010073.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010074,27210,1,BMRB,acetylated coniferyl alcohol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C14H16O5/c1-10(15)18-8-4-5-12-6-7-13(19-11(2)16)14(9-12)17-3/h4-7,9H,8H2,1-3H3/b5-4+",,,,,,,,,,,,,no,yes,C14 H16 O5,264.27384,264.0997736241,278.1467413533,264.0997736241,278.1467413533,bmse010074.png,png,,,bmse010074.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010075,27230,1,BMRB,"3,4-dimethoxybenzylacetate",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C11H14O4/c1-8(12)15-7-9-4-5-10(13-2)11(6-9)14-3/h4-6H,7H2,1-3H3",,,,,,,,,,,,,no,yes,C11 H14 O4,210.22646,210.0892089378,221.1261121536,210.0892089378,221.1261121536,bmse010075.png,png,,,bmse010075.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010076,27250,1,BMRB,coniferaldehyde,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+",,,,,,,,,,,,,no,yes,C10 H10 O3,178.1846,178.0629941873,188.0965425653,178.0629941873,188.0965425653,bmse010076.png,png,,,bmse010076.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010077,27270,1,BMRB,"3,4-dimethoxycinnamyl alcohol",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C11H14O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h3-6,8,12H,7H2,1-2H3/b4-3+",,,,,,,,,,,,,no,yes,C11 H14 O3,194.22706,194.0942943157,205.1311975315,194.0942943157,205.1311975315,bmse010077.png,png,,,bmse010077.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010078,27290,1,BMRB,lignin_cw_compound_146,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C19H20O6/c1-12(20)13-5-8-17(19(9-13)24-4)25-11-15(21)14-6-7-16(22-2)18(10-14)23-3/h5-10H,11H2,1-4H3",,,,,,,,,,,,,no,yes,C19 H20 O6,344.3585,344.1259883746,363.1897302928,344.1259883746,363.1897302928,bmse010078.png,png,,,bmse010078.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 2-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010079,27310,1,BMRB,lignin_cw_compound_147,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C17H20O5/c1-19-14-6-4-5-7-16(14)22-11-13(18)12-8-9-15(20-2)17(10-12)21-3/h4-10,13,18H,11H2,1-3H3/t13-/m1/s1",,,,,,,,,,,,,no,yes,C17 H20 O5,304.3377,304.1310737525,321.1881059951,304.1310737525,321.1881059951,bmse010079.png,png,,,bmse010079.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 2-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010080,27330,1,BMRB,methyl 4-acetoxycinnamate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C12H12O4/c1-9(13)16-11-6-3-10(4-7-11)5-8-12(14)15-2/h3-8H,1-2H3/b8-5+",,,,,,,,,,,,,no,yes,C12 H12 O4,220.22128,220.0735588736,232.1138169272,220.0735588736,232.1138169272,bmse010080.png,png,,,bmse010080.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010081,27350,1,BMRB,acetylated methyl ferulate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C13H14O5/c1-9(14)18-11-6-4-10(8-12(11)16-2)5-7-13(15)17-3/h4-8H,1-3H3/b7-5+",,,,,,,,,,,,,no,yes,C13 H14 O5,250.24726,250.0841235599,263.1277364513,250.0841235599,263.1277364513,bmse010081.png,png,,,bmse010081.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010082,27370,1,BMRB,"3,4-dimethoxy cinnamaldehyde",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C11H12O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h3-8H,1-2H3/b4-3+",,,,,,,,,,,,,no,yes,C11 H12 O3,192.21118,192.0786442515,203.1155474673,192.0786442515,203.1155474673,bmse010082.png,png,,,bmse010082.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010083,27390,1,BMRB,p-coumaryl alcohol,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+",,,,,,,,,,,,,no,yes,C9 H10 O2,150.1745,150.0680795652,159.0982731054,150.0680795652,159.0982731054,bmse010083.png,png,,,bmse010083.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010086,27444,1,BMRB,lignin_cw_compound_154,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C16H16O5/c1-19-14-5-3-4-6-15(14)21-10-13(18)11-7-8-12(17)16(9-11)20-2/h3-9,17H,10H2,1-2H3",,,,,,,,,,,,,no,yes,C16 H16 O5,288.29524,288.0997736241,304.1534510289,288.0997736241,304.1534510289,bmse010086.png,png,,,bmse010086.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 2-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010087,27464,1,BMRB,Acetylated sinapaldehyde,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C13H14O5/c1-9(15)18-13-11(16-2)7-10(5-4-6-14)8-12(13)17-3/h4-8H,1-3H3/b5-4+",,,,,,,,,,,,,no,yes,C13 H14 O5,250.24726,250.0841235599,263.1277364513,250.0841235599,263.1277364513,bmse010087.png,png,,,bmse010087.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010088,27484,1,BMRB,"3,4,5-Trimethoxyacetophenone",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C11H14O4/c1-7(12)8-5-9(13-2)11(15-4)10(6-8)14-3/h5-6H,1-4H3",,,,,,,,,,,,,no,yes,C11 H14 O4,210.22646,210.0892089378,221.1261121536,210.0892089378,221.1261121536,bmse010088.png,png,,,bmse010088.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010089,27504,1,BMRB,acetylated p-gluco cinnamic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C23H26O12/c1-12(24)30-11-18-20(31-13(2)25)21(32-14(3)26)22(33-15(4)27)23(35-18)34-17-8-5-16(6-9-17)7-10-19(28)29/h5-10,18,20-23H,11H2,1-4H3,(H,28,29)/b10-7+/t18-,20-,21+,22-,23-/m1/s1",,,,,,,,,,,,,no,yes,C23 H26 O12,494.44534,494.1424262998,517.2195875692,494.1424262998,517.2195875692,bmse010089.png,png,,,bmse010089.mol,mol,,,,,,,,,,,,,,Misc. Compounds,,
chem_comp,chem_comp_1,bmse010090,27524,1,BMRB,"3,4-dimethoxycinnamyl acetate",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C13H16O4/c1-10(14)17-8-4-5-11-6-7-12(15-2)13(9-11)16-3/h4-7,9H,8H2,1-3H3/b5-4+",,,,,,,,,,,,,no,yes,C13 H16 O4,236.26374,236.104859002,249.1484718934,236.104859002,249.1484718934,bmse010090.png,png,,,bmse010090.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010091,27544,1,BMRB,Veratryl glycerol,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C11H16O5/c1-15-9-4-3-7(5-10(9)16-2)11(14)8(13)6-12/h3-5,8,11-14H,6H2,1-2H3",,,,,,,,,,,,,no,yes,C11 H16 O5,228.24174,228.0997736241,239.1366768399,228.0997736241,239.1366768399,bmse010091.png,png,,,bmse010091.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010092,27561,1,BMRB,"1-(3,4-dimethoxyphenyl)-2,3-dihydroxypropan-1-one",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C11H14O5/c1-15-9-4-3-7(5-10(9)16-2)11(14)8(13)6-12/h3-5,8,12-13H,6H2,1-2H3/t8-/m0/s1",,,,,,,,,,,,,no,yes,C11 H14 O5,226.22586,226.0841235599,237.1210267757,226.0841235599,237.1210267757,bmse010092.png,png,,,bmse010092.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010093,27578,1,BMRB,Erone diacetate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C21H22O8/c1-13(22)27-12-20(29-17-8-6-5-7-16(17)25-3)21(24)15-9-10-18(28-14(2)23)19(11-15)26-4/h5-11,20H,12H2,1-4H3/t20-/m0/s1",,,,,,,,,,,,,no,yes,C21 H22 O8,402.39458,402.131467683,423.2019192768,402.131467683,423.2019192768,bmse010093.png,png,,,bmse010093.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain, a-C=O",,
chem_comp,chem_comp_1,bmse010094,27595,1,BMRB,Veratrone acetate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C20H22O7/c1-13(21)26-12-19(27-17-8-6-5-7-15(17)23-2)20(22)14-9-10-16(24-3)18(11-14)25-4/h5-11,19H,12H2,1-4H3",,,,,,,,,,,,,no,yes,C20 H22 O7,374.38448,374.1365530609,394.2036498169,374.1365530609,394.2036498169,bmse010094.png,png,,,bmse010094.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain, a-C=O",,
chem_comp,chem_comp_1,bmse010095,27615,1,BMRB,Pinoresinol biphenyl,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C40H42O12/c1-45-31-11-19(5-7-29(31)41)37-25-15-51-39(27(25)17-49-37)21-9-23(35(43)33(13-21)47-3)24-10-22(14-34(48-4)36(24)44)40-28-18-50-38(26(28)16-52-40)20-6-8-30(42)32(12-20)46-2/h5-14,25-28,37-44H,15-18H2,1-4H3/t25-,26-,27-,28-,37-,38+,39-,40+/m1/s1",,,,,,,,,,,,,no,yes,C40 H42 O12,714.75428,714.2676268134,754.4018203254,714.2676268134,754.4018203254,bmse010095.png,png,,,bmse010095.mol,mol,,,,,,,,,,,,,,Tetramers,,
chem_comp,chem_comp_1,bmse010096,27635,1,BMRB,Pinoresinol biphenyl acetate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C48H50O16/c1-23(49)61-37-11-9-27(15-39(37)53-5)43-33-19-59-45(35(33)21-57-43)29-13-31(47(63-25(3)51)41(17-29)55-7)32-14-30(18-42(56-8)48(32)64-26(4)52)46-36-22-58-44(34(36)20-60-46)28-10-12-38(62-24(2)50)40(16-28)54-6/h9-18,33-36,43-46H,19-22H2,1-8H3/t33-,34-,35-,36-,43-,44+,45-,46+/m1/s1",,,,,,,,,,,,,no,yes,C48 H50 O16,882.901,882.3098855586,930.470917773,882.3098855586,930.470917773,bmse010096.png,png,,,bmse010096.mol,mol,,,,,,,,,,,,,,Tetramers,,
chem_comp,chem_comp_1,bmse010097,27655,1,BMRB,Ethyl vanillin,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H12O3/c1-3-13-9-5-4-8(7-11)6-10(9)12-2/h4-7H,3H2,1-2H3",,,,,,,,,,,,,no,yes,C10 H12 O3,180.20048,180.0786442515,190.1121926295,180.0786442515,190.1121926295,bmse010097.png,png,,,bmse010097.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010098,27672,1,BMRB,Phenylcoumaran biphenyl acetate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C44H50O10/c1-11-13-27-15-31-23(3)39(53-41(31)35(17-27)47-7)29-19-33(43(51-25(5)45)37(21-29)49-9)34-20-30(22-38(50-10)44(34)52-26(6)46)40-24(4)32-16-28(14-12-2)18-36(48-8)42(32)54-40/h15-24,39-40H,11-14H2,1-10H3/t23-,24+,39-,40+",,,,,,,,,,,,,no,yes,C44 H50 O10,738.8618,738.340397826,782.4880106892,738.340397826,782.4880106892,bmse010098.png,png,,,bmse010098.mol,mol,,,,,,,,,,,,,,Tetramers,,
chem_comp,chem_comp_1,bmse010099,27692,1,BMRB,Phenyl coumaran biphenyl,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C40H46O8/c1-9-11-23-13-27-21(3)37(47-39(27)33(15-23)45-7)25-17-29(35(41)31(19-25)43-5)30-18-26(20-32(44-6)36(30)42)38-22(4)28-14-24(12-10-2)16-34(46-8)40(28)48-38/h13-22,37-38,41-42H,9-12H2,1-8H3/t21-,22+,37-,38+",,,,,,,,,,,,,no,yes,C40 H46 O8,654.78844,654.3192684534,694.4534619654,654.3192684534,694.4534619654,bmse010099.png,png,,,bmse010099.mol,mol,,,,,,,,,,,,,,Tetramers,,
chem_comp,chem_comp_1,bmse010100,27712,1,BMRB,"1,2-diguaiacylpropane-1,3-diol",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C17H20O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,17-21H,9H2,1-2H3/t12-,17+/m1/s1",,,,,,,,,,,,,no,yes,C17 H20 O6,320.3371,320.1259883746,337.1830206172,320.1259883746,337.1830206172,bmse010100.png,png,,,bmse010100.mol,mol,,,,,,,,,,,,,,b-1 Dimers,,
chem_comp,chem_comp_1,bmse010101,27732,1,BMRB,4-acetoxy-acetophenone,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C10H10O3/c1-7(11)9-3-5-10(6-4-9)13-8(2)12/h3-6H,1-2H3",,,,,,,,,,,,,no,yes,C10 H10 O3,178.1846,178.0629941873,188.0965425653,178.0629941873,188.0965425653,bmse010101.png,png,,,bmse010101.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010102,27752,1,BMRB,Vanillin acetate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H10O4/c1-7(12)14-9-4-3-8(6-11)5-10(9)13-2/h3-6H,1-2H3",,,,,,,,,,,,,no,yes,C10 H10 O4,194.184,194.0579088094,204.0914571874,194.0579088094,204.0914571874,bmse010102.png,png,,,bmse010102.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010103,27772,1,BMRB,Syringic Acid Acetate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C11H12O6/c1-6(12)17-10-8(15-2)4-7(11(13)14)5-9(10)16-3/h4-5H,1-3H3,(H,13,14)",,,,,,,,,,,,,no,yes,C11 H12 O6,240.20938,240.0633881178,251.1002913336,240.0633881178,251.1002913336,bmse010103.png,png,,,bmse010103.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010104,27792,1,BMRB,Guaiacol acetate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H10O3/c1-7(10)12-9-6-4-3-5-8(9)11-2/h3-6H,1-2H3",,,,,,,,,,,,,no,yes,C9 H10 O3,166.1739,166.0629941873,175.0931877275,166.0629941873,175.0931877275,bmse010104.png,png,,,bmse010104.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010105,27812,1,BMRB,Acetosyringone acetate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C12H14O5/c1-7(13)9-5-10(15-3)12(17-8(2)14)11(6-9)16-4/h5-6H,1-4H3",,,,,,,,,,,,,no,yes,C12 H14 O5,238.23656,238.0841235599,250.1243816135,238.0841235599,250.1243816135,bmse010105.png,png,,,bmse010105.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010106,27832,1,BMRB,Sinapic acid acetate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C13H14O6/c1-8(14)19-13-10(17-2)6-9(4-5-12(15)16)7-11(13)18-3/h4-7H,1-3H3,(H,15,16)/b5-4+",,,,,,,,,,,,,no,yes,C13 H14 O6,266.24666,266.079038182,279.1226510734,266.079038182,279.1226510734,bmse010106.png,png,,,bmse010106.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010107,27852,1,BMRB,4-acetoxy-3-methoxy methyl benzoate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C11H12O5/c1-7(12)16-9-5-4-8(11(13)15-3)6-10(9)14-2/h4-6H,1-3H3",,,,,,,,,,,,,no,yes,C11 H12 O5,224.20998,224.0684734957,235.1053767115,224.0684734957,235.1053767115,bmse010107.png,png,,,bmse010107.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010108,27872,1,BMRB,G-b-S-c-CA,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C31H36O11/c1-37-23-12-18(7-8-22(23)35)28(36)27(16-34)41-31-25(39-3)13-19(14-26(31)40-4)29-21(15-33)20-10-17(6-5-9-32)11-24(38-2)30(20)42-29/h5-8,10-14,21,27-29,32-36H,9,15-16H2,1-4H3/b6-5+/t21-,27-,28-,29+/m0/s1",,,,,,,,,,,,,no,yes,C31 H36 O11,584.61094,584.2257619987,615.3297619705,584.2257619987,615.3297619705,bmse010108.png,png,,,bmse010108.mol,mol,,,,,,,,,,,,,,Trimers,,
chem_comp,chem_comp_1,bmse010109,27892,1,BMRB,G-b-S-c-CA (acetate),non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C41H46O16/c1-22(42)51-14-10-11-27-15-30-31(20-52-23(2)43)38(57-40(30)34(16-27)48-7)29-18-35(49-8)41(36(19-29)50-9)56-37(21-53-24(3)44)39(55-26(5)46)28-12-13-32(54-25(4)45)33(17-28)47-6/h10-13,15-19,31,37-39H,14,20-21H2,1-9H3/b11-10+/t31-,37-,38+,39-/m0/s1",,,,,,,,,,,,,no,yes,C41 H46 O16,794.79434,794.2785854302,835.41613378,794.2785854302,835.41613378,bmse010109.png,png,,,bmse010109.mol,mol,,,,,,,,,,,,,,Trimers,,
chem_comp,chem_comp_1,bmse010110,27912,1,BMRB,G-b-S-r-S,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C32H38O12/c1-37-22-8-16(6-7-21(22)34)28(35)27(13-33)44-32-25(40-4)11-18(12-26(32)41-5)31-20-15-42-30(19(20)14-43-31)17-9-23(38-2)29(36)24(10-17)39-3/h6-12,19-20,27-28,30-31,33-36H,13-15H2,1-5H3/t19-,20-,27+,28+,30-,31-/m1/s1",,,,,,,,,,,,,no,yes,C32 H38 O12,614.63692,614.236326685,646.3436814946,614.236326685,646.3436814946,bmse010110.png,png,,,bmse010110.mol,mol,,,,,,,,,,,,,,Trimers,,
chem_comp,chem_comp_1,bmse010111,27932,1,BMRB,G-b-S-r-S (acetate),non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C40H46O16/c1-20(41)50-19-35(38(54-22(3)43)24-10-11-29(53-21(2)42)30(12-24)45-5)56-40-33(48-8)15-26(16-34(40)49-9)37-28-18-51-36(27(28)17-52-37)25-13-31(46-6)39(55-23(4)44)32(14-25)47-7/h10-16,27-28,35-38H,17-19H2,1-9H3/t27-,28-,35+,36-,37-,38+/m1/s1",,,,,,,,,,,,,no,yes,C40 H46 O16,782.78364,782.2785854302,822.4127789422,782.2785854302,822.4127789422,bmse010111.png,png,,,bmse010111.mol,mol,,,,,,,,,,,,,,Trimers,,
chem_comp,chem_comp_1,bmse010112,27952,1,BMRB,S-b-SA (acetate),non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C30H36O13/c1-17(31)39-11-9-10-21-12-23(35-5)30(24(13-21)36-6)43-27(16-40-18(2)32)28(41-19(3)33)22-14-25(37-7)29(42-20(4)34)26(15-22)38-8/h9-10,12-15,27-28H,11,16H2,1-8H3/b10-9+/t27-,28-/m1/s1",,,,,,,,,,,,,no,yes,C30 H36 O13,604.59904,604.2155912429,634.3162363769,604.2155912429,634.3162363769,bmse010112.png,png,,,bmse010112.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010113,27972,1,BMRB,S-b-CA (acetate),non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C29H34O12/c1-17(30)37-12-8-9-21-10-11-23(24(13-21)34-5)41-27(16-38-18(2)31)28(39-19(3)32)22-14-25(35-6)29(40-20(4)33)26(15-22)36-7/h8-11,13-15,27-28H,12,16H2,1-7H3/b9-8+/t27-,28-/m0/s1",,,,,,,,,,,,,no,yes,C29 H34 O12,574.57306,574.2050265566,603.3023168528,574.2050265566,603.3023168528,bmse010113.png,png,,,bmse010113.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010114,27992,1,BMRB,S-c-CA (acetate),non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C27H30O10/c1-15(28)34-9-7-8-18-10-20-21(14-35-16(2)29)25(37-26(20)22(11-18)31-4)19-12-23(32-5)27(36-17(3)30)24(13-19)33-6/h7-8,10-13,21,25H,9,14H2,1-6H3/b8-7+/t21-,25+/m0/s1",,,,,,,,,,,,,no,yes,C27 H30 O10,514.5211,514.183897184,541.2744778046,514.183897184,541.2744778046,bmse010114.png,png,,,bmse010114.mol,mol,,,,,,,,,,,,,,b-5 Dimers,,
chem_comp,chem_comp_1,bmse010115,28012,1,BMRB,G-b-SA acetate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C29H34O12/c1-17(30)37-12-8-9-21-13-25(35-6)29(26(14-21)36-7)41-27(16-38-18(2)31)28(40-20(4)33)22-10-11-23(39-19(3)32)24(15-22)34-5/h8-11,13-15,27-28H,12,16H2,1-7H3/b9-8+/t27-,28-/m1/s1",,,,,,,,,,,,,no,yes,C29 H34 O12,574.57306,574.2050265566,603.3023168528,574.2050265566,603.3023168528,bmse010115.png,png,,,bmse010115.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010116,28032,1,BMRB,"2,6-dimethoxyphenol acetate",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H12O4/c1-7(11)14-10-8(12-2)5-4-6-9(10)13-3/h4-6H,1-3H3",,,,,,,,,,,,,no,yes,C10 H12 O4,196.19988,196.0735588736,206.1071072516,196.0735588736,206.1071072516,bmse010116.png,png,,,bmse010116.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010117,28052,1,BMRB,phenol acetate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3",,,,,,,,,,,,,no,yes,C8 H8 O2,136.14792,136.052429501,144.0792682034,136.052429501,144.0792682034,bmse010117.png,png,,,bmse010117.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010118,28072,1,BMRB,lignin_cw_compound_191,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C12H14O6/c1-7(13)18-11-9(15-2)5-8(12(14)17-4)6-10(11)16-3/h5-6H,1-4H3",,,,,,,,,,,,,no,yes,C12 H14 O6,254.23596,254.079038182,266.1192962356,254.079038182,266.1192962356,bmse010118.png,png,,,bmse010118.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010119,28092,1,BMRB,lignin_cw_compound_192,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H10O5/c1-6(11)15-8-4-3-7(10(12)13)5-9(8)14-2/h3-5H,1-2H3,(H,12,13)",,,,,,,,,,,,,no,yes,C10 H10 O5,210.1834,210.0528234315,220.0863718095,210.0528234315,220.0863718095,bmse010119.png,png,,,bmse010119.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010120,28112,1,BMRB,S-b-S-b-SA (acetate),non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C45H54O20/c1-24(46)58-15-13-14-30-16-33(52-7)44(34(17-30)53-8)64-39(22-59-25(2)47)42(62-28(5)50)32-20-37(56-11)45(38(21-32)57-12)65-40(23-60-26(3)48)41(61-27(4)49)31-18-35(54-9)43(63-29(6)51)36(19-31)55-10/h13-14,16-21,39-42H,15,22-23H2,1-12H3/b14-13+/t39-,40+,41+,42-/m0/s1",,,,,,,,,,,,,no,yes,C45 H54 O20,914.89826,914.3208441754,959.4718118764,914.3208441754,959.4718118764,bmse010120.png,png,,,bmse010120.mol,mol,,,,,,,,,,,,,,Trimers,,
chem_comp,chem_comp_1,bmse010121,28132,1,BMRB,G-b-S-r-S-b-G,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C42H50O16/c1-49-29-11-21(7-9-27(29)45)37(47)35(17-43)57-41-31(51-3)13-23(14-32(41)52-4)39-25-19-56-40(26(25)20-55-39)24-15-33(53-5)42(34(16-24)54-6)58-36(18-44)38(48)22-8-10-28(46)30(12-22)50-2/h7-16,25-26,35-40,43-48H,17-20H2,1-6H3/t25-,26-,35+,36+,37+,38+,39-,40-/m1/s1",,,,,,,,,,,,,no,yes,C42 H50 O16,810.8368,810.3098855586,852.4507887462,810.3098855586,852.4507887462,bmse010121.png,png,,,bmse010121.mol,mol,,,,,,,,,,,,,,Tetramers,,
chem_comp,chem_comp_1,bmse010122,28152,1,BMRB,lignin_cw_compound_195,non-polymer,,,,,,,,,,,,,,,,,,,,,,,,,,,,,no,yes,C14 H18 O6,282.28912,282.1103383104,296.1573060396,282.1103383104,296.1573060396,bmse010122.png,png,,,bmse010122.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010123,28172,1,BMRB,lignin_cw_compound_196,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C14H16O6/c1-9(15)20-14-11(17-2)7-10(8-12(14)18-3)5-6-13(16)19-4/h5-8H,1-4H3/b6-5+",,,,,,,,,,,,,no,yes,C14 H16 O6,280.27324,280.0946882462,294.1416559754,280.0946882462,294.1416559754,bmse010123.png,png,,,bmse010123.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010124,28192,1,BMRB,G-b-S-r-S-b-G (acetate),non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C54H62O22/c1-27(55)67-25-47(51(73-31(5)59)33-13-15-39(71-29(3)57)41(17-33)61-7)75-53-43(63-9)19-35(20-44(53)64-10)49-37-23-70-50(38(37)24-69-49)36-21-45(65-11)54(46(22-36)66-12)76-48(26-68-28(2)56)52(74-32(6)60)34-14-16-40(72-30(4)58)42(18-34)62-8/h13-22,37-38,47-52H,23-26H2,1-12H3/t37-,38-,47+,48+,49-,50-,51+,52+/m1/s1",,,,,,,,,,,,,no,yes,C54 H62 O22,1063.05688,1062.3732736764,1116.5544349176,1062.3732736764,1116.5544349176,bmse010124.png,png,,,bmse010124.mol,mol,,,,,,,,,,,,,,Tetramers,,
chem_comp,chem_comp_1,bmse010146,28632,1,BMRB,p-Methoxy coumaryl alcohol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H12O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-7,11H,8H2,1H3/b3-2+",,,,,,,,,,,,,no,yes,C10 H12 O2,164.20108,164.0837296294,174.1172780074,164.0837296294,174.1172780074,bmse010146.png,png,,,bmse010146.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010125,28212,1,BMRB,S-b-S-r-S,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C33H40O13/c1-38-21-7-16(8-22(39-2)29(21)36)28(35)27(13-34)46-33-25(42-5)11-18(12-26(33)43-6)32-20-15-44-31(19(20)14-45-32)17-9-23(40-3)30(37)24(10-17)41-4/h7-12,19-20,27-28,31-32,34-37H,13-15H2,1-6H3/t19-,20-,27+,28+,31-,32-/m1/s1",,,,,,,,,,,,,no,yes,C33 H40 O13,644.6629,644.2468913713,677.3576010187,644.2468913713,677.3576010187,bmse010125.png,png,,,bmse010125.mol,mol,,,,,,,,,,,,,,Trimers,,
chem_comp,chem_comp_1,bmse010126,28232,1,BMRB,S-b-S-r-S (acetate),non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C41H48O17/c1-20(42)52-19-35(38(55-21(2)43)26-15-31(48-7)40(57-23(4)45)32(16-26)49-8)58-41-33(50-9)13-25(14-34(41)51-10)37-28-18-53-36(27(28)17-54-37)24-11-29(46-5)39(56-22(3)44)30(12-24)47-6/h11-16,27-28,35-38H,17-19H2,1-10H3/t27-,28-,35+,36-,37-,38+/m1/s1",,,,,,,,,,,,,no,yes,C41 H48 O17,812.80962,812.2891501165,853.4266984663,812.2891501165,853.4266984663,bmse010126.png,png,,,bmse010126.mol,mol,,,,,,,,,,,,,,Trimers,,
chem_comp,chem_comp_1,bmse010127,28252,1,BMRB,Vanillyl alcohol diacetate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C12H14O5/c1-8(13)16-7-10-4-5-11(17-9(2)14)12(6-10)15-3/h4-6H,7H2,1-3H3",,,,,,,,,,,,,no,yes,C12 H14 O5,238.23656,238.0841235599,250.1243816135,238.0841235599,250.1243816135,bmse010127.png,png,,,bmse010127.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010128,28272,1,BMRB,Syringyl alcohol diacetate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C13H16O6/c1-8(14)18-7-10-5-11(16-3)13(19-9(2)15)12(6-10)17-4/h5-6H,7H2,1-4H3",,,,,,,,,,,,,no,yes,C13 H16 O6,268.26254,268.0946882462,281.1383011376,268.0946882462,281.1383011376,bmse010128.png,png,,,bmse010128.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010129,28292,1,BMRB,lignin_cw_compound_202,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C13H16O5/c1-8(17-9(2)14)11-5-6-12(18-10(3)15)13(7-11)16-4/h5-8H,1-4H3/t8-/m0/s1",,,,,,,,,,,,,no,yes,C13 H16 O5,252.26314,252.0997736241,265.1433865155,252.0997736241,265.1433865155,bmse010129.png,png,,,bmse010129.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010130,28312,1,BMRB,4-methoxy benzaldehyde,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3",,,,,,,,,,,,,no,yes,C8 H8 O2,136.14792,136.052429501,144.0792682034,136.052429501,144.0792682034,bmse010130.png,png,,,bmse010130.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010131,28332,1,BMRB,lignin_cw_compound_204,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C12H16O4/c1-8(16-9(2)13)10-5-6-11(14-3)12(7-10)15-4/h5-8H,1-4H3/t8-/m0/s1",,,,,,,,,,,,,no,yes,C12 H16 O4,224.25304,224.104859002,236.1451170556,224.104859002,236.1451170556,bmse010131.png,png,,,bmse010131.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010132,28352,1,BMRB,lignin_cw_compound_205,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H12O3/c1-8(11)13-7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3",,,,,,,,,,,,,no,yes,C10 H12 O3,180.20048,180.0786442515,190.1121926295,180.0786442515,190.1121926295,bmse010132.png,png,,,bmse010132.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010133,28372,1,BMRB,Syringaldehyde acetate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C11H12O5/c1-7(13)16-11-9(14-2)4-8(6-12)5-10(11)15-3/h4-6H,1-3H3",,,,,,,,,,,,,no,yes,C11 H12 O5,224.20998,224.0684734957,235.1053767115,224.0684734957,235.1053767115,bmse010133.png,png,,,bmse010133.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010134,28392,1,BMRB,4-Acetoxy benzaldehyde,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H8O3/c1-7(11)12-9-4-2-8(6-10)3-5-9/h2-6H,1H3",,,,,,,,,,,,,no,yes,C9 H8 O3,164.15802,164.0473441231,173.0775376633,164.0473441231,173.0775376633,bmse010134.png,png,,,bmse010134.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010135,28412,1,BMRB,4-Acetoxy benzoic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H8O4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3,(H,11,12)",,,,,,,,,,,,,no,yes,C9 H8 O4,180.15742,180.0422587452,189.0724522854,180.0422587452,189.0724522854,bmse010135.png,png,,,bmse010135.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010136,28432,1,BMRB,4-Methoxy benzyl alcohol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H12O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-7,10H,1-2H3/t7-/m0/s1",,,,,,,,,,,,,no,yes,C9 H12 O2,152.19038,152.0837296294,161.1139231696,152.0837296294,161.1139231696,bmse010136.png,png,,,bmse010136.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010137,28452,1,BMRB,lignin_cw_compound_210,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C11H14O3/c1-8(14-9(2)12)10-4-6-11(13-3)7-5-10/h4-8H,1-3H3/t8-/m1/s1",,,,,,,,,,,,,no,yes,C11 H14 O3,194.22706,194.0942943157,205.1311975315,194.0942943157,205.1311975315,bmse010137.png,png,,,bmse010137.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010138,28472,1,BMRB,Sinapyl alcohol diacetate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C15H18O6/c1-10(16)20-7-5-6-12-8-13(18-3)15(21-11(2)17)14(9-12)19-4/h5-6,8-9H,7H2,1-4H3/b6-5+",,,,,,,,,,,,,no,yes,C15 H18 O6,294.29982,294.1103383104,309.1606608774,294.1103383104,309.1606608774,bmse010138.png,png,,,bmse010138.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010139,28492,1,BMRB,lignin_cw_compound_212,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C19H24O8/c1-24-14-6-11(9-20)4-5-13(14)27-17(10-21)18(22)12-7-15(25-2)19(23)16(8-12)26-3/h4-8,17-18,20-23H,9-10H2,1-3H3/t17-,18-/m0/s1",,,,,,,,,,,,,no,yes,C19 H24 O8,380.38906,380.1471177472,399.2108596654,380.1471177472,399.2108596654,bmse010139.png,png,,,bmse010139.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010140,28512,1,BMRB,lignin_cw_compound_213,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C27H32O12/c1-15(28)35-13-19-8-9-21(22(10-19)32-5)39-25(14-36-16(2)29)26(37-17(3)30)20-11-23(33-6)27(38-18(4)31)24(12-20)34-7/h8-12,25-26H,13-14H2,1-7H3/t25-,26-/m0/s1",,,,,,,,,,,,,no,yes,C27 H32 O12,548.53578,548.1893764924,575.279957113,548.1893764924,575.279957113,bmse010140.png,png,,,bmse010140.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010141,28532,1,BMRB,lignin_cw_compound_214,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C23H26O9/c1-14(24)29-13-22(32-19-9-7-6-8-18(19)27-4)23(31-16(3)26)17-10-11-20(30-15(2)25)21(12-17)28-5/h6-12,22-23H,13H2,1-5H3/t22-,23-/m0/s1",,,,,,,,,,,,,no,yes,C23 H26 O9,446.44714,446.1576824335,469.2348437029,446.1576824335,469.2348437029,bmse010141.png,png,,,bmse010141.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010142,28552,1,BMRB,p-Methoxy cinnamaldehyde,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3/b3-2+",,,,,,,,,,,,,no,yes,C10 H10 O2,162.1852,162.0680795652,172.1016279432,162.0680795652,172.1016279432,bmse010142.png,png,,,bmse010142.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010143,28572,1,BMRB,G-b-G-c-CA (acetate),non-polymer,,,,,,,,,,,,,,,,"InChI=1/C40H44O15/c1-22(41)49-15-9-10-27-16-30-31(20-50-23(2)42)38(55-40(30)36(17-27)48-8)28-11-14-33(35(18-28)47-7)54-37(21-51-24(3)43)39(53-26(5)45)29-12-13-32(52-25(4)44)34(19-29)46-6/h9-14,16-19,31,37-39H,15,20-21H2,1-8H3/b10-9+",,,,,,,,,,,,,no,yes,C40 H44 O15,764.76836,764.2680207439,804.4022142559,764.2680207439,804.4022142559,bmse010143.png,png,,,bmse010143.mol,mol,,,,,,,,,,,,,,Trimers,,
chem_comp,chem_comp_1,bmse010144,28592,1,BMRB,lignin_cw_compound_217,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C18H22O6/c1-21-15-5-4-6-16(22-2)18(15)24-13(11-19)9-12-7-8-14(20)17(10-12)23-3/h4-8,10,13,19-20H,9,11H2,1-3H3/t13-/m1/s1",,,,,,,,,,,,,no,yes,C18 H22 O6,334.36368,334.1416384388,352.2020255192,334.1416384388,352.2020255192,bmse010144.png,png,,,bmse010144.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010145,28612,1,BMRB,lignin_cw_compound_218,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C22H26O8/c1-14(23)28-13-17(30-22-19(25-3)7-6-8-20(22)26-4)11-16-9-10-18(29-15(2)24)21(12-16)27-5/h6-10,12,17H,11,13H2,1-5H3/t17-/m1/s1",,,,,,,,,,,,,no,yes,C22 H26 O8,418.43704,418.1627678114,440.236574243,418.1627678114,440.236574243,bmse010145.png,png,,,bmse010145.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010147,28652,1,BMRB,p-Methoxy coumaryl alcohol acetate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C12H14O3/c1-10(13)15-9-3-4-11-5-7-12(14-2)8-6-11/h3-8H,9H2,1-2H3/b4-3+",,,,,,,,,,,,,no,yes,C12 H14 O3,206.23776,206.0942943157,218.1345523693,206.0942943157,218.1345523693,bmse010147.png,png,,,bmse010147.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010148,28672,1,BMRB,V-c-CA,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C25H28O8/c1-15(26)31-10-6-7-17-11-19-20(14-32-16(2)27)24(33-25(19)23(12-17)30-5)18-8-9-21(28-3)22(13-18)29-4/h6-9,11-13,20,24H,10,14H2,1-5H3/b7-6+/t20-,24+/m0/s1",,,,,,,,,,,,,no,yes,C25 H28 O8,456.48502,456.1784178756,481.2622888206,456.1784178756,481.2622888206,bmse010148.png,png,,,bmse010148.mol,mol,,,,,,,,,,,,,,b-5 Dimers,,
chem_comp,chem_comp_1,bmse010149,28692,1,BMRB,Coumaryl alcohol acetate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C13H14O4/c1-10(14)16-9-3-4-12-5-7-13(8-6-12)17-11(2)15/h3-8H,9H2,1-2H3/b4-3+",,,,,,,,,,,,,no,yes,C13 H14 O4,234.24786,234.0892089378,247.1328218292,234.0892089378,247.1328218292,bmse010149.png,png,,,bmse010149.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010150,28712,1,BMRB,4-acetoxy cinnamaldehyde,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C11H10O3/c1-9(13)14-11-6-4-10(5-7-11)3-2-8-12/h2-8H,1H3/b3-2+",,,,,,,,,,,,,no,yes,C11 H10 O3,190.1953,190.0629941873,201.0998974031,190.0629941873,201.0998974031,bmse010150.png,png,,,bmse010150.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010151,28732,1,BMRB,"S-b-G-5,5-G-b-S (A = CH2)",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C44H50O16/c1-25(45)55-23-31(59-43-35(49-5)13-11-14-36(43)50-6)17-29-19-33(41(57-27(3)47)39(21-29)53-9)34-20-30(22-40(54-10)42(34)58-28(4)48)18-32(24-56-26(2)46)60-44-37(51-7)15-12-16-38(44)52-8/h11-16,19-22,31-32H,17-18,23-24H2,1-10H3/t31-,32-/m0/s1",,,,,,,,,,,,,no,yes,C44 H50 O16,834.8582,834.3098855586,878.4574984218,834.3098855586,878.4574984218,bmse010151.png,png,,,bmse010151.mol,mol,,,,,,,,,,,,,,Tetramers,,
chem_comp,chem_comp_1,bmse010152,28752,1,BMRB,H-b-S,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C27H32O11/c1-15(35-17(3)29)21-12-23(32-6)27(24(13-21)33-7)38-25(14-34-16(2)28)26(37-19(5)31)20-8-10-22(11-9-20)36-18(4)30/h8-13,15,25-26H,14H2,1-7H3/t15-,25-,26-/m1/s1",,,,,,,,,,,,,no,yes,C27 H32 O11,532.53638,532.1944618703,559.2850424909,532.1944618703,559.2850424909,bmse010152.png,png,,,bmse010152.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010153,28772,1,BMRB,G-bt-S-bt-G,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C38H44O16/c1-21(39)48-19-34(53-29-13-11-10-12-28(29)44-6)37(52-25(5)43)27-17-32(46-8)38(33(18-27)47-9)54-35(20-49-22(2)40)36(51-24(4)42)26-14-15-30(50-23(3)41)31(16-26)45-7/h10-18,34-37H,19-20H2,1-9H3",,,,,,,,,,,,,no,yes,C38 H44 O16,756.74636,756.262935366,794.3904192024,756.262935366,794.3904192024,bmse010153.png,png,,,bmse010153.mol,mol,,,,,,,,,,,,,,Trimers,,
chem_comp,chem_comp_1,bmse010154,28792,1,BMRB,S-b-S,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C26H30O12/c1-14(28)35-13-23(38-26-19(31-4)8-17(12-27)9-20(26)32-5)24(36-15(2)29)18-10-21(33-6)25(37-16(3)30)22(11-18)34-7/h8-12,23-24H,13H2,1-7H3/t23-,24-/m1/s1",,,,,,,,,,,,,no,yes,C26 H30 O12,534.5092,534.1737264282,560.260952211,534.1737264282,560.260952211,bmse010154.png,png,,,bmse010154.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010155,28812,1,BMRB,S-b-S,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C28H34O13/c1-15(29)37-13-19-9-21(33-5)28(22(10-19)34-6)41-25(14-38-16(2)30)26(39-17(3)31)20-11-23(35-7)27(40-18(4)32)24(12-20)36-8/h9-12,25-26H,13-14H2,1-8H3/t25-,26-/m1/s1",,,,,,,,,,,,,no,yes,C28 H34 O13,578.56176,578.1999411787,606.2938766371,578.1999411787,606.2938766371,bmse010155.png,png,,,bmse010155.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010156,28832,1,BMRB,cis-coniferyl alcohol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2-",,,,,,,,,,,,,no,yes,C10 H12 O3,180.20048,180.0786442515,190.1121926295,180.0786442515,190.1121926295,bmse010156.png,png,,,bmse010156.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010157,28852,1,BMRB,G-b-S,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C25H30O10/c1-14-10-21(30-6)25(22(11-14)31-7)35-23(13-32-15(2)26)24(34-17(4)28)18-8-9-19(33-16(3)27)20(12-18)29-5/h8-12,23-24H,13H2,1-7H3",,,,,,,,,,,,,no,yes,C25 H30 O10,490.4997,490.183897184,515.267768129,490.183897184,515.267768129,bmse010157.png,png,,,bmse010157.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010158,28872,1,BMRB,G-b1-G,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C23H24O9/c1-13(24)30-12-18(16-6-8-19(31-14(2)25)21(10-16)28-4)23(27)17-7-9-20(32-15(3)26)22(11-17)29-5/h6-11,18H,12H2,1-5H3/t18-/m1/s1",,,,,,,,,,,,,no,yes,C23 H24 O9,444.43126,444.1420323693,467.2191936387,444.1420323693,467.2191936387,bmse010158.png,png,,,bmse010158.mol,mol,,,,,,,,,,,,,,b-1 Dimers,,
chem_comp,chem_comp_1,bmse010159,28892,1,BMRB,G-c-G,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C22H24O7/c1-12-8-16-17(11-27-13(2)23)21(29-22(16)20(9-12)26-5)15-6-7-18(28-14(3)24)19(10-15)25-4/h6-10,17,21H,11H2,1-5H3/t17-,21+/m0/s1",,,,,,,,,,,,,no,yes,C22 H24 O7,400.42176,400.1522031251,422.2260095567,400.1522031251,422.2260095567,bmse010159.png,png,,,bmse010159.mol,mol,,,,,,,,,,,,,,b-5 Dimers,,
chem_comp,chem_comp_1,bmse010160,28912,1,BMRB,S-b-G-b1-G,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C40H46O17/c1-21(41)51-19-30(27-11-13-31(53-23(3)43)33(15-27)47-7)38(54-24(4)44)28-12-14-32(34(16-28)48-8)57-37(20-52-22(2)42)39(55-25(5)45)29-17-35(49-9)40(56-26(6)46)36(18-29)50-10/h11-18,30,37-39H,19-20H2,1-10H3/t30-,37-,38+,39-/m0/s1",,,,,,,,,,,,,no,yes,C40 H46 O17,798.78304,798.2735000523,838.4076935643,798.2735000523,838.4076935643,bmse010160.png,png,,,bmse010160.mol,mol,,,,,,,,,,,,,,Trimers,,
chem_comp,chem_comp_1,bmse010161,28932,1,BMRB,G-a-G-b-G,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C30H34O9/c1-18-8-11-24(26(14-18)33-5)38-29(17-36-20(3)31)30(39-25-12-9-19(2)15-27(25)34-6)22-10-13-23(37-21(4)32)28(16-22)35-7/h8-16,29-30H,17H2,1-7H3/t29-,30+/m0/s1",,,,,,,,,,,,,no,yes,C30 H34 O9,538.58556,538.2202826903,568.3209278243,538.2202826903,568.3209278243,bmse010161.png,png,,,bmse010161.mol,mol,,,,,,,,,,,,,,Trimers,,
chem_comp,chem_comp_1,bmse010162,28952,1,BMRB,H-c-G,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C30H34O9/c1-18-8-11-24(26(14-18)33-5)38-29(17-36-20(3)31)30(39-25-12-9-19(2)15-27(25)34-6)22-10-13-23(37-21(4)32)28(16-22)35-7/h8-16,29-30H,17H2,1-7H3",,,,,,,,,,,,,no,yes,C21 H22 O6,370.39578,370.1416384388,391.2120900326,370.1416384388,391.2120900326,bmse010162.png,png,,,bmse010162.mol,mol,,,,,,,,,,,,,,b-5 Dimers,,
chem_comp,chem_comp_1,bmse010163,28972,1,BMRB,lignin_cw_compound_246,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C24H28O10/c1-13-8-17(28-4)24(18(9-13)29-5)34-21(12-32-14(2)25)22(27)16-10-19(30-6)23(33-15(3)26)20(11-16)31-7/h8-11,21H,12H2,1-7H3/t21-/m1/s1",,,,,,,,,,,,,no,yes,C24 H28 O10,476.47312,476.1682471198,500.248763227,476.1682471198,500.248763227,bmse010163.png,png,,,bmse010163.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain, a-C=O",,
chem_comp,chem_comp_1,bmse010164,28992,1,BMRB,lignin_cw_compound_247,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C20H22O6/c1-11-7-15(19(25-13(3)21)17(9-11)23-5)16-8-12(2)10-18(24-6)20(16)26-14(4)22/h7-10H,1-6H3",,,,,,,,,,,,,no,yes,C20 H22 O6,358.38508,358.1416384388,378.2087351948,358.1416384388,378.2087351948,bmse010164.png,png,,,bmse010164.mol,mol,,,,,,,,,,,,,,5-5 Dimers,,
chem_comp,chem_comp_1,bmse010165,29012,1,BMRB,G-b-S-b-S,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C40H48O17/c1-21-14-31(47-8)39(32(15-21)48-9)57-36(20-52-23(3)42)38(55-26(6)45)28-17-33(49-10)40(34(18-28)50-11)56-35(19-51-22(2)41)37(54-25(5)44)27-12-13-29(53-24(4)43)30(16-27)46-7/h12-18,35-38H,19-20H2,1-11H3/t35-,36+,37-,38+/m0/s1",,,,,,,,,,,,,no,yes,C40 H48 O17,800.79892,800.2891501165,840.4233436285,800.2891501165,840.4233436285,bmse010165.png,png,,,bmse010165.mol,mol,,,,,,,,,,,,,,Trimers,,
chem_comp,chem_comp_1,bmse010166,29032,1,BMRB,lignin_cw_compound_251,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C26H26O6/c1-19(27)32-23-13-11-22(12-14-23)26(28)30-16-6-9-20-10-15-24(25(17-20)29-2)31-18-21-7-4-3-5-8-21/h3-5,7-8,10-15,17H,6,9,16,18H2,1-2H3",,,,,,,,,,,,,no,yes,C26 H26 O6,434.48104,434.1729385672,460.26016435,434.1729385672,460.26016435,bmse010166.png,png,,,bmse010166.mol,mol,,,,,,,,,,,,,,Misc. Compounds,,
chem_comp,chem_comp_1,bmse010167,29046,1,BMRB,lignin_cw_compound_253,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C28H24O9/c1-18(29)35-23-11-7-21(8-12-23)27(31)34-16-4-5-20-6-15-25(26(17-20)33-3)37-28(32)22-9-13-24(14-10-22)36-19(2)30/h4-15,17H,16H2,1-3H3/b5-4+",,,,,,,,,,,,,no,yes,C28 H24 O9,504.48476,504.1420323693,532.2359678277,504.1420323693,532.2359678277,bmse010167.png,png,,,bmse010167.mol,mol,,,,,,,,,,,,,,Misc. Compounds,,
chem_comp,chem_comp_1,bmse010168,29060,1,BMRB,lignin_cw_compound_255,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C19H18O6/c1-13(20)25-16-8-6-15(7-9-16)19(22)24-11-3-4-14-5-10-17(21)18(12-14)23-2/h3-10,12,21H,11H2,1-2H3/b4-3+",,,,,,,,,,,,,no,yes,C19 H18 O6,342.34262,342.1103383104,361.1740802286,342.1103383104,361.1740802286,bmse010168.png,png,,,bmse010168.mol,mol,,,,,,,,,,,,,,Misc. Compounds,,
chem_comp,chem_comp_1,bmse010169,29074,1,BMRB,lignin_cw_compound_256,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C19H18O6/c1-13(21)24-16-8-6-15(7-9-16)19(22)25-17-10-5-14(4-3-11-20)12-18(17)23-2/h3-10,12,20H,11H2,1-2H3/b4-3+",,,,,,,,,,,,,no,yes,C19 H18 O6,342.34262,342.1103383104,361.1740802286,342.1103383104,361.1740802286,bmse010169.png,png,,,bmse010169.mol,mol,,,,,,,,,,,,,,Misc. Compounds,,
chem_comp,chem_comp_1,bmse010170,29088,1,BMRB,lignin_cw_compound_257,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C17H16O6/c1-21-15-9-13(20)16(10-12(15)19)23-14-6-5-11(4-3-7-18)8-17(14)22-2/h3-6,8-10,18H,7H2,1-2H3/b4-3+",,,,,,,,,,,,,no,yes,C17 H16 O6,316.30534,316.0946882462,333.1517204888,316.0946882462,333.1517204888,bmse010170.png,png,,,bmse010170.mol,mol,,,,,,,,,,,,,,Misc. Compounds,,
chem_comp,chem_comp_1,bmse010171,29102,1,BMRB,Vanillin-a-G-b-CA,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C34H36O12/c1-21(36)42-15-7-8-24-9-12-28(30(16-24)39-4)45-33(20-43-22(2)37)34(46-29-13-10-25(19-35)17-31(29)40-5)26-11-14-27(44-23(3)38)32(18-26)41-6/h7-14,16-19,33-34H,15,20H2,1-6H3/b8-7+/t33-,34+/m0/s1",,,,,,,,,,,,,no,yes,C34 H36 O12,636.64244,636.2206766208,670.334741106,636.2206766208,670.334741106,bmse010171.png,png,,,bmse010171.mol,mol,,,,,,,,,,,,,,Trimers,,
chem_comp,chem_comp_1,bmse010172,29119,1,BMRB,lignin_cw_compound_260,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C28H34O10/c1-17(29)35-11-7-9-21-13-23(27(37-19(3)31)25(15-21)33-5)24-14-22(10-8-12-36-18(2)30)16-26(34-6)28(24)38-20(4)32/h13-16H,7-12H2,1-6H3",,,,,,,,,,,,,no,yes,C28 H34 O10,530.56356,530.2151973124,558.3091327708,530.2151973124,558.3091327708,bmse010172.png,png,,,bmse010172.mol,mol,,,,,,,,,,,,,,5-5 Dimers,,
chem_comp,chem_comp_1,bmse010173,29139,1,BMRB,S-b(t)-G-b(e)-S5,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C40H48O17/c1-21-14-31(47-8)40(32(15-21)48-9)57-36(20-52-23(3)42)37(53-24(4)43)27-12-13-29(30(16-27)46-7)56-35(19-51-22(2)41)38(54-25(5)44)28-17-33(49-10)39(55-26(6)45)34(18-28)50-11/h12-18,35-38H,19-20H2,1-11H3/t35-,36-,37-,38-/m0/s1",,,,,,,,,,,,,no,yes,C40 H48 O17,800.79892,800.2891501165,840.4233436285,800.2891501165,840.4233436285,bmse010173.png,png,,,bmse010173.mol,mol,,,,,,,,,,,,,,Trimers,,
chem_comp,chem_comp_1,bmse010174,29159,1,BMRB,lignin_cw_compound_264,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H12O4/c1-6(11)10(13)7-3-4-8(12)9(5-7)14-2/h3-6,11-12H,1-2H3/t6-/m0/s1",,,,,,,,,,,,,no,yes,C10 H12 O4,196.19988,196.0735588736,206.1071072516,196.0735588736,206.1071072516,bmse010174.png,png,,,bmse010174.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010175,29179,1,BMRB,lignin_cw_compound_265,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C14H16O6/c1-8(19-9(2)15)14(17)11-5-6-12(20-10(3)16)13(7-11)18-4/h5-8H,1-4H3/t8-/m1/s1",,,,,,,,,,,,,no,yes,C14 H16 O6,280.27324,280.0946882462,294.1416559754,280.0946882462,294.1416559754,bmse010175.png,png,,,bmse010175.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010176,29199,1,BMRB,S-a-S-b-S,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C33H40O12/c1-18-11-23(36-5)32(24(12-18)37-6)44-29(17-42-20(3)34)30(45-33-25(38-7)13-19(2)14-26(33)39-8)22-15-27(40-9)31(43-21(4)35)28(16-22)41-10/h11-16,29-30H,17H2,1-10H3/t29-,30+/m0/s1",,,,,,,,,,,,,no,yes,C33 H40 O12,628.6635,628.2519767492,661.3626863966,628.2519767492,661.3626863966,bmse010176.png,png,,,bmse010176.mol,mol,,,,,,,,,,,,,,Trimers,,
chem_comp,chem_comp_1,bmse010177,29219,1,BMRB,lignin_cw_compound_267,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C24H24O7/c1-15(25)28-12-4-5-18-6-11-23-21(13-18)22(14-29-16(2)26)24(31-23)19-7-9-20(10-8-19)30-17(3)27/h4-11,13,22,24H,12,14H2,1-3H3/b5-4+",,,,,,,,,,,,,no,yes,C24 H24 O7,424.44316,424.1522031251,448.2327192323,424.1522031251,448.2327192323,bmse010177.png,png,,,bmse010177.mol,mol,,,,,,,,,,,,,,b-5 Dimers,,
chem_comp,chem_comp_1,bmse010178,29236,1,BMRB,H-b-H5e,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C16H18O4/c1-11-2-8-14(9-3-11)20-15(10-17)16(19)12-4-6-13(18)7-5-12/h2-9,15-19H,10H2,1H3/t15-,16-/m0/s1",,,,,,,,,,,,,no,yes,C16 H18 O4,274.31172,274.1205090662,290.174186471,274.1205090662,290.174186471,bmse010178.png,png,,,bmse010178.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010179,29256,1,BMRB,H-b-H5t,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C16H18O4/c1-11-2-8-14(9-3-11)20-15(10-17)16(19)12-4-6-13(18)7-5-12/h2-9,15-19H,10H2,1H3/t15-,16-/m0/s1",,,,,,,,,,,,,no,yes,C16 H18 O4,274.31172,274.1205090662,290.174186471,274.1205090662,290.174186471,bmse010179.png,png,,,bmse010179.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010180,29276,1,BMRB,H-b-H5e,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C22H24O7/c1-14-5-9-20(10-6-14)29-21(13-26-15(2)23)22(28-17(4)25)18-7-11-19(12-8-18)27-16(3)24/h5-12,21-22H,13H2,1-4H3",,,,,,,,,,,,,no,yes,C22 H24 O7,400.42176,400.1522031251,422.2260095567,400.1522031251,422.2260095567,bmse010180.png,png,,,bmse010180.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010181,29296,1,BMRB,H-b-H5t,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C22H24O7/c1-14-5-9-20(10-6-14)29-21(13-26-15(2)23)22(28-17(4)25)18-7-11-19(12-8-18)27-16(3)24/h5-12,21-22H,13H2,1-4H3/t21-,22-/m0/s1",,,,,,,,,,,,,no,yes,C22 H24 O7,400.42176,400.1522031251,422.2260095567,400.1522031251,422.2260095567,bmse010181.png,png,,,bmse010181.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010182,29316,1,BMRB,G-5-O-4-G,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C20H26O5/c1-5-7-13-8-9-16(17(10-13)23-3)25-19-12-14(15(21)6-2)11-18(24-4)20(19)22/h8-12,15,21-22H,5-7H2,1-4H3",,,,,,,,,,,,,no,yes,C20 H26 O5,346.41744,346.1780239451,366.2451207011,346.1780239451,366.2451207011,bmse010182.png,png,,,bmse010182.mol,mol,,,,,,,,,,,,,,5-O-4 Dimers,,
chem_comp,chem_comp_1,bmse010183,29336,1,BMRB,G-5-O-4-G diacetate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C24H30O7/c1-7-9-17-10-11-20(21(12-17)27-5)31-23-14-18(19(8-2)29-15(3)25)13-22(28-6)24(23)30-16(4)26/h10-14,19H,7-9H2,1-6H3/t19-/m0/s1",,,,,,,,,,,,,no,yes,C24 H30 O7,430.4908,430.1991533177,454.2796694249,430.1991533177,454.2796694249,bmse010183.png,png,,,bmse010183.mol,mol,,,,,,,,,,,,,,5-O-4 Dimers,,
chem_comp,chem_comp_1,bmse010184,29356,1,BMRB,lignin_cw_compound_275,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C17H18O6/c1-4-13(19)9-5-11(16(20)14(6-9)22-2)12-7-10(18)8-15(23-3)17(12)21/h5-8,13,19-20H,4H2,1-3H3/t13-/m1/s1",,,,,,,,,,,,,no,yes,C17 H18 O6,318.32122,318.1103383104,335.167370553,318.1103383104,335.167370553,bmse010184.png,png,,,bmse010184.mol,mol,,,,,,,,,,,,,,5-5 Dimers,,
chem_comp,chem_comp_1,bmse010185,29376,1,BMRB,lignin_cw_compound_276,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C21H22O8/c1-6-17(28-11(2)22)13-7-16(21(29-12(3)23)19(8-13)27-5)15-9-14(24)10-18(26-4)20(15)25/h7-10,17H,6H2,1-5H3/t17-/m1/s1",,,,,,,,,,,,,no,yes,C21 H22 O8,402.39458,402.131467683,423.2019192768,402.131467683,423.2019192768,bmse010185.png,png,,,bmse010185.mol,mol,,,,,,,,,,,,,,5-5 Dimers,,
chem_comp,chem_comp_1,bmse010186,29396,1,BMRB,dihydro-coniferyl alcohol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H14O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-5,7,11-12H,2-3,6H2,1H3",,,,,,,,,,,,,no,yes,C10 H14 O3,182.21636,182.0942943157,192.1278426937,182.0942943157,192.1278426937,bmse010186.png,png,,,bmse010186.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010187,29416,1,BMRB,lignin_cw_compound_280,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C14H18O5/c1-10(15)18-8-4-5-12-6-7-13(19-11(2)16)14(9-12)17-3/h6-7,9H,4-5,8H2,1-3H3",,,,,,,,,,,,,no,yes,C14 H18 O5,266.28972,266.1154236883,280.1623914175,266.1154236883,280.1623914175,bmse010187.png,png,,,bmse010187.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010188,29436,1,BMRB,lignin_cw_compound_281,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C20H26O6/c1-5-15(21)11-7-13(19(23)17(9-11)25-3)14-8-12(16(22)6-2)10-18(26-4)20(14)24/h7-10,15-16,21-24H,5-6H2,1-4H3/t15-,16-/m1/s1",,,,,,,,,,,,,no,yes,C20 H26 O6,362.41684,362.1729385672,382.2400353232,362.1729385672,382.2400353232,bmse010188.png,png,,,bmse010188.mol,mol,,,,,,,,,,,,,,5-5 Dimers,,
chem_comp,chem_comp_1,bmse010189,29456,1,BMRB,lignin_cw_compound_282,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C28H34O10/c1-9-23(35-15(3)29)19-11-21(27(37-17(5)31)25(13-19)33-7)22-12-20(24(10-2)36-16(4)30)14-26(34-8)28(22)38-18(6)32/h11-14,23-24H,9-10H2,1-8H3/t23-,24-/m1/s1",,,,,,,,,,,,,no,yes,C28 H34 O10,530.56356,530.2151973124,558.3091327708,530.2151973124,558.3091327708,bmse010189.png,png,,,bmse010189.mol,mol,,,,,,,,,,,,,,5-5 Dimers,,
chem_comp,chem_comp_1,bmse010190,29476,1,BMRB,biphenyl methane,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C21H28O4/c1-5-7-14-9-16(20(22)18(11-14)24-3)13-17-10-15(8-6-2)12-19(25-4)21(17)23/h9-12,22-23H,5-8,13H2,1-4H3",,,,,,,,,,,,,no,yes,C21 H28 O4,344.44462,344.1987593872,365.269210981,344.1987593872,365.269210981,bmse010190.png,png,,,bmse010190.mol,mol,,,,,,,,,,,,,,Biphenyl methane Dimer,,
chem_comp,chem_comp_1,bmse010191,29496,1,BMRB,lignin_cw_compound_284,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C30H38O9/c1-7-21(31)16-10-19(28(34)24(12-16)36-4)20-11-17(22(32)8-2)15-27(38-6)30(20)39-26-14-18(23(33)9-3)13-25(37-5)29(26)35/h10-15,21-23,31-35H,7-9H2,1-6H3/t21-,22-,23+/m1/s1",,,,,,,,,,,,,no,yes,C30 H38 O9,542.61732,542.2515828187,572.3522279527,542.2515828187,572.3522279527,bmse010191.png,png,,,bmse010191.mol,mol,,,,,,,,,,,,,,Trimers,,
chem_comp,chem_comp_1,bmse010192,29516,1,BMRB,lignin_cw_compound_285,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C11H16O6/c1-16-8-3-6(10(14)7(13)5-12)4-9(17-2)11(8)15/h3-4,7,10,12-15H,5H2,1-2H3/t7-,10+/m0/s1",,,,,,,,,,,,,no,yes,C11 H16 O6,244.24114,244.0946882462,255.131591462,244.0946882462,255.131591462,bmse010192.png,png,,,bmse010192.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010193,29536,1,BMRB,lignin_cw_compound_286,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C21H28O4/c1-6-8-15-10-11-17(18(12-15)22-3)25-20-14-16(9-7-2)13-19(23-4)21(20)24-5/h10-14H,6-9H2,1-5H3",,,,,,,,,,,,,no,yes,C21 H28 O4,344.44462,344.1987593872,365.269210981,344.1987593872,365.269210981,bmse010193.png,png,,,bmse010193.mol,mol,,,,,,,,,,,,,,5-O-4 Dimers,,
chem_comp,chem_comp_1,bmse010194,29556,1,BMRB,lignin_cw_compound_287,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C20H26O4/c1-5-7-14-9-10-16(17(11-14)22-3)24-19-13-15(8-6-2)12-18(23-4)20(19)21/h9-13,21H,5-8H2,1-4H3",,,,,,,,,,,,,no,yes,C20 H26 O4,330.41804,330.183109323,350.250206079,330.183109323,350.250206079,bmse010194.png,png,,,bmse010194.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain, a-C=O",,
chem_comp,chem_comp_1,bmse010195,29576,1,BMRB,lignin_cw_compound_288,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C22H28O5/c1-6-8-16-10-11-18(19(12-16)24-4)27-21-14-17(9-7-2)13-20(25-5)22(21)26-15(3)23/h10-14H,6-9H2,1-5H3",,,,,,,,,,,,,no,yes,C22 H28 O5,372.45472,372.1936740093,394.2674804409,372.1936740093,394.2674804409,bmse010195.png,png,,,bmse010195.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain, a-C=O",,
chem_comp,chem_comp_1,bmse010196,29596,1,BMRB,lignin_cw_compound_289,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C40H48O14/c1-12-31(49-21(4)41)26-15-29(38(52-24(7)44)34(17-26)46-9)30-16-27(32(13-2)50-22(5)42)18-35(47-10)39(30)54-37-20-28(33(14-3)51-23(6)43)19-36(48-11)40(37)53-25(8)45/h15-20,31-33H,12-14H2,1-11H3/t31-,32-,33+/m1/s1",,,,,,,,,,,,,no,yes,C40 H48 O14,752.80072,752.3044062502,792.4385997622,752.3044062502,792.4385997622,bmse010196.png,png,,,bmse010196.mol,mol,,,,,,,,,,,,,,Trimers,,
chem_comp,chem_comp_1,bmse010197,29616,1,BMRB,lignin_cw_compound_290,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C11H16O4/c1-4-8(12)7-5-9(14-2)11(13)10(6-7)15-3/h5-6,8,12-13H,4H2,1-3H3/t8-/m0/s1",,,,,,,,,,,,,no,yes,C11 H16 O4,212.24234,212.104859002,223.1417622178,212.104859002,223.1417622178,bmse010197.png,png,,,bmse010197.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010198,29636,1,BMRB,lignin_cw_compound_291,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C11H14O4/c1-7(12)11(13)8-4-5-9(14-2)10(6-8)15-3/h4-7,12H,1-3H3/t7-/m0/s1",,,,,,,,,,,,,no,yes,C11 H14 O4,210.22646,210.0892089378,221.1261121536,210.0892089378,221.1261121536,bmse010198.png,png,,,bmse010198.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010199,29656,1,BMRB,lignin_cw_compound_292,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C12H18O4/c1-5-9(13)8-6-10(14-2)12(16-4)11(7-8)15-3/h6-7,9,13H,5H2,1-4H3",,,,,,,,,,,,,no,yes,C12 H18 O4,226.26892,226.1205090662,238.1607671198,226.1205090662,238.1607671198,bmse010199.png,png,,,bmse010199.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010200,29676,1,BMRB,lignin_cw_compound_294,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C15H20O6/c1-6-12(20-9(2)16)11-7-13(18-4)15(21-10(3)17)14(8-11)19-5/h7-8,12H,6H2,1-5H3/t12-/m0/s1",,,,,,,,,,,,,no,yes,C15 H20 O6,296.3157,296.1259883746,311.1763109416,296.1259883746,311.1763109416,bmse010200.png,png,,,bmse010200.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010201,29696,1,BMRB,lignin_cw_compound_295,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C13H16O5/c1-8(18-9(2)14)13(15)10-5-6-11(16-3)12(7-10)17-4/h5-8H,1-4H3/t8-/m1/s1",,,,,,,,,,,,,no,yes,C13 H16 O5,252.26314,252.0997736241,265.1433865155,252.0997736241,265.1433865155,bmse010201.png,png,,,bmse010201.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010202,29716,1,BMRB,lignin_cw_compound_296,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C14H20O5/c1-6-11(19-9(2)15)10-7-12(16-3)14(18-5)13(8-10)17-4/h7-8,11H,6H2,1-5H3/t11-/m1/s1",,,,,,,,,,,,,no,yes,C14 H20 O5,268.3056,268.1310737525,282.1780414817,268.1310737525,282.1780414817,bmse010202.png,png,,,bmse010202.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010203,29736,1,BMRB,Syringol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3",,,,,,,,,,,,,no,yes,C8 H10 O3,154.1632,154.0629941873,162.0898328897,154.0629941873,162.0898328897,bmse010203.png,png,,,bmse010203.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010204,29756,1,BMRB,syringaldehyde,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3",,,,,,,,,,,,,no,yes,C9 H10 O4,182.1733,182.0579088094,191.0881023496,182.0579088094,191.0881023496,bmse010204.png,png,,,bmse010204.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010205,29776,1,BMRB,vanillic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",,,,,,,,,,,,,no,yes,C8 H8 O4,168.14672,168.0422587452,176.0690974476,168.0422587452,176.0690974476,bmse010205.png,png,,,bmse010205.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010206,29796,1,BMRB,syringic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",,,,,,,,,,,,,no,yes,C9 H10 O5,198.1727,198.0528234315,207.0830169717,198.0528234315,207.0830169717,bmse010206.png,png,,,bmse010206.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010207,29816,1,BMRB,Veratric acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)",,,,,,,,,,,,,no,yes,C9 H10 O4,182.1733,182.0579088094,191.0881023496,182.0579088094,191.0881023496,bmse010207.png,png,,,bmse010207.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010208,29836,1,BMRB,p-Coumaric acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",,,,,,,,,,,,,no,yes,C9 H8 O3,164.15802,164.0473441231,173.0775376633,164.0473441231,173.0775376633,bmse010208.png,png,,,bmse010208.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010209,29853,1,BMRB,sinapinic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+/f/h12H",,,,,,,,,,,,,no,yes,C11 H12 O5,224.20998,224.0684734957,235.1053767115,224.0684734957,235.1053767115,bmse010209.png,png,,,bmse010209.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010210,29870,1,BMRB,"3,4-Dimethoxycinnamic acid",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+",,,,,,,,,,,,,no,yes,C11 H12 O4,208.21058,208.0735588736,219.1104620894,208.0735588736,219.1104620894,bmse010210.png,png,,,bmse010210.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010211,29890,1,BMRB,Ferulic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",,,,,,,,,,,,,no,yes,C10 H10 O4,194.184,194.0579088094,204.0914571874,194.0579088094,204.0914571874,bmse010211.png,png,,,bmse010211.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010212,29910,1,BMRB,4-Methoxycinnamic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+",,,,,,,,,,,,,no,yes,C10 H10 O3,178.1846,178.0629941873,188.0965425653,178.0629941873,188.0965425653,bmse010212.png,png,,,bmse010212.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010213,29930,1,BMRB,Syringylglycol-B-guaiacyl ether,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C17H20O6/c1-20-13-6-4-5-7-14(13)23-10-12(18)11-8-15(21-2)17(19)16(9-11)22-3/h4-9,12,18-19H,10H2,1-3H3/t12-/m1/s1",,,,,,,,,,,,,no,yes,C17 H20 O6,320.3371,320.1259883746,337.1830206172,320.1259883746,337.1830206172,bmse010213.png,png,,,bmse010213.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 2-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010214,29950,1,BMRB,"2-(4-Acetylphenoxy)-1-(3,4,5-trimethoxyphenyl)ethanone",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C19H20O6/c1-12(20)13-5-7-15(8-6-13)25-11-16(21)14-9-17(22-2)19(24-4)18(10-14)23-3/h5-10H,11H2,1-4H3",,,,,,,,,,,,,no,yes,C19 H20 O6,344.3585,344.1259883746,363.1897302928,344.1259883746,363.1897302928,bmse010214.png,png,,,bmse010214.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 2-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010215,29970,1,BMRB,"2-(4-Acetyl-2-methoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)ethanone",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C20H22O7/c1-12(21)13-6-7-16(17(8-13)23-2)27-11-15(22)14-9-18(24-3)20(26-5)19(10-14)25-4/h6-10H,11H2,1-5H3",,,,,,,,,,,,,no,yes,C20 H22 O7,374.38448,374.1365530609,394.2036498169,374.1365530609,394.2036498169,bmse010215.png,png,,,bmse010215.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 2-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010216,29990,1,BMRB,"2-(4-Acetyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)ethanone",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C21H24O8/c1-12(22)13-7-18(26-4)21(19(8-13)27-5)29-11-15(23)14-9-16(24-2)20(28-6)17(10-14)25-3/h7-10H,11H2,1-6H3",,,,,,,,,,,,,no,yes,C21 H24 O8,404.41046,404.1471177472,425.217569341,404.1471177472,425.217569341,bmse010216.png,png,,,bmse010216.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 2-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010217,30010,1,BMRB,Anisole,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3",,,,,,,,,,,,,no,yes,C7 H8 O,108.13782,108.0575148789,115.0809987435,108.0575148789,115.0809987435,bmse010217.png,png,,,bmse010217.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010218,30030,1,BMRB,"1,2,3-trimethoxybenzene",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H12O3/c1-10-7-5-4-6-8(11-2)9(7)12-3/h4-6H,1-3H3",,,,,,,,,,,,,no,yes,C9 H12 O3,168.18978,168.0786442515,177.1088377917,168.0786442515,177.1088377917,bmse010218.png,png,,,bmse010218.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010219,30050,1,BMRB,Veratrole,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3",,,,,,,,,,,,,no,yes,C8 H10 O2,138.1638,138.0680795652,146.0949182676,138.0680795652,146.0949182676,bmse010219.png,png,,,bmse010219.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010220,30070,1,BMRB,Veratraldehyde,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3",,,,,,,,,,,,,no,yes,C9 H10 O3,166.1739,166.0629941873,175.0931877275,166.0629941873,175.0931877275,bmse010220.png,png,,,bmse010220.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010221,30090,1,BMRB,methyl sinapate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3/b5-4+",,,,,,,,,,,,,no,yes,C12 H14 O5,238.23656,238.0841235599,250.1243816135,238.0841235599,250.1243816135,bmse010221.png,png,,,bmse010221.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010222,30110,1,BMRB,Methyl p-Coumarate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3/b7-4+",,,,,,,,,,,,,no,yes,C10 H10 O3,178.1846,178.0629941873,188.0965425653,178.0629941873,188.0965425653,bmse010222.png,png,,,bmse010222.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010223,30130,1,BMRB,"methyl (3,4,5-trimethoxy)cinnamate",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C13H16O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h5-8H,1-4H3/b6-5+",,,,,,,,,,,,,no,yes,C13 H16 O5,252.26314,252.0997736241,265.1433865155,252.0997736241,265.1433865155,bmse010223.png,png,,,bmse010223.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010224,30150,1,BMRB,"3,4,5-trimethoxy cinnamic acid",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+",,,,,,,,,,,,,no,yes,C12 H14 O5,238.23656,238.0841235599,250.1243816135,238.0841235599,250.1243816135,bmse010224.png,png,,,bmse010224.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010225,30170,1,BMRB,Syringic acid methyl ester,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H12O5/c1-13-7-4-6(10(12)15-3)5-8(14-2)9(7)11/h4-5,11H,1-3H3",,,,,,,,,,,,,no,yes,C10 H12 O5,212.19928,212.0684734957,222.1020218737,212.0684734957,222.1020218737,bmse010225.png,png,,,bmse010225.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010226,30190,1,BMRB,Vanillic acid methyl ester,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3",,,,,,,,,,,,,no,yes,C9 H10 O4,182.1733,182.0579088094,191.0881023496,182.0579088094,191.0881023496,bmse010226.png,png,,,bmse010226.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010227,30210,1,BMRB,Dihydrodehydrodiisoeugenol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C20H24O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h7-12,19,21H,5-6H2,1-4H3/t12-,19-/m0/s1",,,,,,,,,,,,,no,yes,C20 H24 O4,328.40216,328.1674592588,348.2345560148,328.1674592588,348.2345560148,bmse010227.png,png,,,bmse010227.mol,mol,,,,,,,,,,,,,,b-5 Dimers,,
chem_comp,chem_comp_1,bmse010228,30230,1,BMRB,Dehydrodiisoeugenol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-12,19,21H,1-4H3/b6-5+/t12-,19-/m0/s1",,,,,,,,,,,,,no,yes,C20 H22 O4,326.38628,326.1518091946,346.2189059506,326.1518091946,346.2189059506,bmse010228.png,png,,,bmse010228.mol,mol,,,,,,,,,,,,,,b-5 Dimers,,
chem_comp,chem_comp_1,bmse010229,30250,1,BMRB,methyl ferulate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4+",,,,,,,,,,,,,no,yes,C11 H12 O4,208.21058,208.0735588736,219.1104620894,208.0735588736,219.1104620894,bmse010229.png,png,,,bmse010229.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010230,30270,1,BMRB,Methylveratrate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H12O4/c1-12-8-5-4-7(10(11)14-3)6-9(8)13-2/h4-6H,1-3H3",,,,,,,,,,,,,no,yes,C10 H12 O4,196.19988,196.0735588736,206.1071072516,196.0735588736,206.1071072516,bmse010230.png,png,,,bmse010230.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010231,30290,1,BMRB,"methyl 3,4-dimethoxycinnamate",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C12H14O4/c1-14-10-6-4-9(8-11(10)15-2)5-7-12(13)16-3/h4-8H,1-3H3/b7-5+",,,,,,,,,,,,,no,yes,C12 H14 O4,222.23716,222.0892089378,234.1294669914,222.0892089378,234.1294669914,bmse010231.png,png,,,bmse010231.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010232,30310,1,BMRB,Dehydrodiveratraldehyde,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C18H18O6/c1-21-15-7-11(9-19)5-13(17(15)23-3)14-6-12(10-20)8-16(22-2)18(14)24-4/h5-10H,1-4H3",,,,,,,,,,,,,no,yes,C18 H18 O6,330.33192,330.1103383104,348.1707253908,330.1103383104,348.1707253908,bmse010232.png,png,,,bmse010232.mol,mol,,,,,,,,,,,,,,5-5 Dimers,,
chem_comp,chem_comp_1,bmse010233,30330,1,BMRB,Dehydrodiveratric acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C18H18O8/c1-23-13-7-9(17(19)20)5-11(15(13)25-3)12-6-10(18(21)22)8-14(24-2)16(12)26-4/h5-8H,1-4H3,(H,19,20)(H,21,22)",,,,,,,,,,,,,no,yes,C18 H18 O8,362.33072,362.1001675546,380.160554635,362.1001675546,380.160554635,bmse010233.png,png,,,bmse010233.mol,mol,,,,,,,,,,,,,,5-5 Dimers,,
chem_comp,chem_comp_1,bmse010234,30344,1,BMRB,"2-(3,4-Dimethoxyphenyl)-7-methoxy-3-methyl-5-propyl-2,3-dihydrobenzofuran",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C21H26O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h8-13,20H,6-7H2,1-5H3/t13-,20-/m0/s1",,,,,,,,,,,,,no,yes,C21 H26 O4,342.42874,342.183109323,363.2535609168,342.183109323,363.2535609168,bmse010234.png,png,,,bmse010234.mol,mol,,,,,,,,,,,,,,b-5 Dimers,,
chem_comp,chem_comp_1,bmse010235,30364,1,BMRB,Guaiacylglycerol-B-guaiacyl ether triacetate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C23H26O9/c1-14(24)29-13-22(32-19-9-7-6-8-18(19)27-4)23(31-16(3)26)17-10-11-20(30-15(2)25)21(12-17)28-5/h6-12,22-23H,13H2,1-5H3/t22-,23-/m0/s1",,,,,,,,,,,,,no,yes,C23 H26 O9,446.44714,446.1576824335,469.2348437029,446.1576824335,469.2348437029,bmse010235.png,png,,,bmse010235.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010236,30384,1,BMRB,lignin_cw_compound_75,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C33H34O12/c1-20(34)42-27-14-11-23(17-29(27)39-5)12-16-32(37)41-19-31(45-26-10-8-7-9-25(26)38-4)33(44-22(3)36)24-13-15-28(43-21(2)35)30(18-24)40-6/h7-18,31,33H,19H2,1-6H3/b16-12+/t31-,33+/m1/s1",,,,,,,,,,,,,no,yes,C33 H34 O12,622.61586,622.2050265566,655.315736204,622.2050265566,655.315736204,bmse010236.png,png,,,bmse010236.mol,mol,,,,,,,,,,,,,,Trimers Containing Ferulic or Coumaric Acid,,
chem_comp,chem_comp_1,bmse010237,30404,1,BMRB,lignin_cw_compound_76,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C33H34O12/c1-20(34)42-27-14-11-23(17-29(27)39-5)12-16-32(37)41-19-31(45-26-10-8-7-9-25(26)38-4)33(44-22(3)36)24-13-15-28(43-21(2)35)30(18-24)40-6/h7-18,31,33H,19H2,1-6H3/b16-12+/t31-,33+/m1/s1",,,,,,,,,,,,,no,yes,C33 H34 O12,622.61586,622.2050265566,655.315736204,622.2050265566,655.315736204,bmse010237.png,png,,,bmse010237.mol,mol,,,,,,,,,,,,,,Trimers Containing Ferulic or Coumaric Acid,,
chem_comp,chem_comp_1,bmse010238,30424,1,BMRB,lignin_cw_compound_77,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C32H32O11/c1-20(33)39-19-30(42-27-9-7-6-8-26(27)37-4)32(24-13-16-28(41-22(3)35)29(18-24)38-5)43-31(36)17-12-23-10-14-25(15-11-23)40-21(2)34/h6-18,30,32H,19H2,1-5H3/b17-12+",,,,,,,,,,,,,no,yes,C32 H32 O11,592.58988,592.1944618703,624.3018166799,592.1944618703,624.3018166799,bmse010238.png,png,,,bmse010238.mol,mol,,,,,,,,,,,,,,"More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid",,
chem_comp,chem_comp_1,bmse010239,30444,1,BMRB,lignin_cw_compound_78,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C32H32O11/c1-20(33)39-19-30(42-27-9-7-6-8-26(27)37-4)32(24-13-16-28(41-22(3)35)29(18-24)38-5)43-31(36)17-12-23-10-14-25(15-11-23)40-21(2)34/h6-18,30,32H,19H2,1-5H3/b17-12+",,,,,,,,,,,,,no,yes,C32 H32 O11,592.58988,592.1944618703,624.3018166799,592.1944618703,624.3018166799,bmse010239.png,png,,,bmse010239.mol,mol,,,,,,,,,,,,,,"More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid",,
chem_comp,chem_comp_1,bmse010240,30464,1,BMRB,"1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(4-acetyl-2,6-dimethoxy phenoxy)-3-hydroxypropan-1-one",non-polymer,,,,,,,,,,,,,,,,"InChI=1/C23H26O10/c1-12(25)14-7-16(28-3)23(17(8-14)29-4)33-20(11-24)21(27)15-9-18(30-5)22(32-13(2)26)19(10-15)31-6/h7-10,20,24H,11H2,1-6H3",,,,,,,,,,,,,no,yes,C23 H26 O10,462.44654,462.1525970556,485.229758325,462.1525970556,485.229758325,bmse010240.png,png,,,bmse010240.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain, a-C=O",,
chem_comp,chem_comp_1,bmse010241,30484,1,BMRB,"1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(4-acetylphenoxy)-3-hydroxypropan-1-one",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C21H22O8/c1-12(23)14-5-7-16(8-6-14)29-19(11-22)20(25)15-9-17(26-3)21(28-13(2)24)18(10-15)27-4/h5-10,19,22H,11H2,1-4H3/t19-/m0/s1",,,,,,,,,,,,,no,yes,C21 H22 O8,402.39458,402.131467683,423.2019192768,402.131467683,423.2019192768,bmse010241.png,png,,,bmse010241.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain, a-C=O",,
chem_comp,chem_comp_1,bmse010242,30504,1,BMRB,"1-(4-acetoxy-3,5-dimethoxyphenyl)-2-(4-acetoxy-2-methoxyphenoxy)-3-hydroxypropan-1-one",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C22H24O9/c1-12(24)14-6-7-16(17(8-14)27-3)31-20(11-23)21(26)15-9-18(28-4)22(30-13(2)25)19(10-15)29-5/h6-10,20,23H,11H2,1-5H3/t20-/m0/s1",,,,,,,,,,,,,no,yes,C22 H24 O9,432.42056,432.1420323693,454.2158388009,432.1420323693,454.2158388009,bmse010242.png,png,,,bmse010242.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain, a-C=O",,
chem_comp,chem_comp_1,bmse010243,30524,1,BMRB,4-Acetoxycinnamic acid 3-acetoxy-3-(4-acetoxy- 3-methoxyphenyl)-2-(2-methoxyphenoxy)propyl ester,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C32H32O11/c1-20(33)40-25-14-10-23(11-15-25)12-17-31(36)39-19-30(43-27-9-7-6-8-26(27)37-4)32(42-22(3)35)24-13-16-28(41-21(2)34)29(18-24)38-5/h6-18,30,32H,19H2,1-5H3/b17-12+/t30-,32+/m1/s1",,,,,,,,,,,,,no,yes,C32 H32 O11,592.58988,592.1944618703,624.3018166799,592.1944618703,624.3018166799,bmse010243.png,png,,,bmse010243.mol,mol,,,,,,,,,,,,,,Trimers Containing Ferulic or Coumaric Acid,,
chem_comp,chem_comp_1,bmse010244,30544,1,BMRB,4-Acetoxycinnamic acid 3-acetoxy-3-(4-acetoxy- 3-methoxyphenyl)-2-(2-methoxyphenoxy)propyl ester,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C32H32O11/c1-20(33)40-25-14-10-23(11-15-25)12-17-31(36)39-19-30(43-27-9-7-6-8-26(27)37-4)32(42-22(3)35)24-13-16-28(41-21(2)34)29(18-24)38-5/h6-18,30,32H,19H2,1-5H3/b17-12+/t30-,32+/m1/s1",,,,,,,,,,,,,no,yes,C32 H32 O11,592.58988,592.1944618703,624.3018166799,592.1944618703,624.3018166799,bmse010244.png,png,,,bmse010244.mol,mol,,,,,,,,,,,,,,Trimers Containing Ferulic or Coumaric Acid,,
chem_comp,chem_comp_1,bmse010245,30564,1,BMRB,"3-(4-Acetoxy-3-methoxyphenyl)acrylic acid 4-[1,3-diacetoxy-2-(2-methoxyphenoxy)propyl]phenyl ester",non-polymer,,,,,,,,,,,,,,,,"InChI=1/C33H34O12/c1-20(34)41-19-31(44-26-10-8-7-9-25(26)38-4)33(43-22(3)36)24-13-15-28(30(18-24)40-6)45-32(37)16-12-23-11-14-27(42-21(2)35)29(17-23)39-5/h7-18,31,33H,19H2,1-6H3/b16-12+",,,,,,,,,,,,,no,yes,C33 H34 O12,622.61586,622.2050265566,655.315736204,622.2050265566,655.315736204,bmse010245.png,png,,,bmse010245.mol,mol,,,,,,,,,,,,,,"More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid",,
chem_comp,chem_comp_1,bmse010246,30584,1,BMRB,lignin_cw_compound_85,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C31H32O10/c1-20(32)38-19-29(41-26-9-7-6-8-25(26)35-3)31(23-13-16-27(39-21(2)33)28(18-23)36-4)40-24-14-10-22(11-15-24)12-17-30(34)37-5/h6-18,29,31H,19H2,1-5H3/b17-12+/t29-,31-/m0/s1",,,,,,,,,,,,,no,yes,C31 H32 O10,564.57978,564.1995472482,595.30354722,564.1995472482,595.30354722,bmse010246.png,png,,,bmse010246.mol,mol,,,,,,,,,,,,,,"More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid",,
chem_comp,chem_comp_1,bmse010265,30940,1,BMRB,lignin_cw_compound_1011,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C30H30O10/c1-19(31)38-23-13-9-21(10-14-23)11-16-29(33)37-18-28(40-25-8-6-5-7-24(25)35-3)30(34)22-12-15-26(39-20(2)32)27(17-22)36-4/h5-17,28,30,34H,18H2,1-4H3/b16-11+/t28-,30+/m1/s1",,,,,,,,,,,,,no,yes,C30 H30 O10,550.5532,550.183897184,580.284542318,550.183897184,580.284542318,bmse010265.png,png,,,bmse010265.mol,mol,,,,,,,,,,,,,,Trimers Containing Ferulic or Coumaric Acid,,
chem_comp,chem_comp_1,bmse010247,30604,1,BMRB,lignin_cw_compound_86,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C31H32O10/c1-20(32)38-19-29(41-26-9-7-6-8-25(26)35-3)31(23-13-16-27(39-21(2)33)28(18-23)36-4)40-24-14-10-22(11-15-24)12-17-30(34)37-5/h6-18,29,31H,19H2,1-5H3/b17-12+/t29-,31-/m0/s1",,,,,,,,,,,,,no,yes,C31 H32 O10,564.57978,564.1995472482,595.30354722,564.1995472482,595.30354722,bmse010247.png,png,,,bmse010247.mol,mol,,,,,,,,,,,,,,"More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid",,
chem_comp,chem_comp_1,bmse010248,30624,1,BMRB,coniferyl alcohol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+",,,,,,,,,,,,,no,yes,C10 H12 O3,180.20048,180.0786442515,190.1121926295,180.0786442515,190.1121926295,bmse010248.png,png,,,bmse010248.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010249,30644,1,BMRB,"1-(4-Hydroxy-3,5-dimethoxyphenyl)-2-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propane-1,3-diol",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C20H26O8/c1-11(22)12-5-6-14(15(7-12)25-2)28-18(10-21)19(23)13-8-16(26-3)20(24)17(9-13)27-4/h5-9,11,18-19,21-24H,10H2,1-4H3/t11-,18+,19+/m1/s1",,,,,,,,,,,,,no,yes,C20 H26 O8,394.41564,394.1627678114,414.2298645674,394.1627678114,414.2298645674,bmse010249.png,png,,,bmse010249.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010250,30664,1,BMRB,"1-(4-Hydroxy-3,5-dimethoxyphenyl)-2-[4-(1-hydroxyethyl)-2,6-dimethoxyphenoxy]propane-1,3-diol",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C21H28O9/c1-11(23)12-6-16(28-4)21(17(7-12)29-5)30-18(10-22)19(24)13-8-14(26-2)20(25)15(9-13)27-3/h6-9,11,18-19,22-25H,10H2,1-5H3/t11-,18-,19-/m1/s1",,,,,,,,,,,,,no,yes,C21 H28 O9,424.44162,424.1733324977,445.2437840915,424.1733324977,445.2437840915,bmse010250.png,png,,,bmse010250.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010251,30684,1,BMRB,Syringylglycerol-B-guaiacyl ether,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C18H22O7/c1-22-12-6-4-5-7-13(12)25-16(10-19)17(20)11-8-14(23-2)18(21)15(9-11)24-3/h4-9,16-17,19-21H,10H2,1-3H3/t16-,17-/m0/s1",,,,,,,,,,,,,no,yes,C18 H22 O7,350.36308,350.1365530609,368.1969401413,350.1365530609,368.1969401413,bmse010251.png,png,,,bmse010251.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010252,30704,1,BMRB,"1-(4-Hydroxy-3,5-dimethoxyphenyl)-2-[4-(1-hydroxyethyl)phenoxy]propane-1,3-diol",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C19H24O7/c1-11(21)12-4-6-14(7-5-12)26-17(10-20)18(22)13-8-15(24-2)19(23)16(9-13)25-3/h4-9,11,17-18,20-23H,10H2,1-3H3/t11-,17-,18-/m0/s1",,,,,,,,,,,,,no,yes,C19 H24 O7,364.38966,364.1522031251,383.2159450433,364.1522031251,383.2159450433,bmse010252.png,png,,,bmse010252.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010253,30724,1,BMRB,"1-(4-acetoxy-3,5-dimethoxyphenyl)-3-hydroxy-2-(2-methoxyphenoxy)propan-1-one",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C20H22O8/c1-12(22)27-20-16(25-3)9-13(10-17(20)26-4)19(23)18(11-21)28-15-8-6-5-7-14(15)24-2/h5-10,18,21H,11H2,1-4H3/t18-/m0/s1",,,,,,,,,,,,,no,yes,C20 H22 O8,390.38388,390.131467683,410.198564439,390.131467683,410.198564439,bmse010253.png,png,,,bmse010253.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain, a-C=O",,
chem_comp,chem_comp_1,bmse010254,30744,1,BMRB,Phenyl benzoate,non-polymer,,,,,,,,,,,,,,,,InChI=1S/C13H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,,,,,,,,,,,,,no,yes,C13 H10 O2,198.2173,198.0680795652,211.1116924566,198.0680795652,211.1116924566,bmse010254.png,png,,,bmse010254.mol,mol,,,,,,,,,,,,,,Misc. Compounds,,
chem_comp,chem_comp_1,bmse010255,30764,1,BMRB,Ethyl 4-hydroxybenzoate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3",,,,,,,,,,,,,no,yes,C9 H10 O3,166.1739,166.0629941873,175.0931877275,166.0629941873,175.0931877275,bmse010255.png,png,,,bmse010255.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010256,30784,1,BMRB,Cinnamyl alcohol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+",,,,,,,,,,,,,no,yes,C9 H10 O,134.1751,134.0731649431,143.1033584833,134.0731649431,143.1033584833,bmse010256.png,png,,,bmse010256.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010257,30804,1,BMRB,Cinnamaldehyde,non-polymer,,,,,,,,,,,,,,,,InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+,,,,,,,,,,,,,no,yes,C9 H8 O,132.15922,132.0575148789,141.0877084191,132.0575148789,141.0877084191,bmse010257.png,png,,,bmse010257.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010258,30824,1,BMRB,"1-(4-acetoxy-3,5-dimethoxyphenyl)-1,3-diacetoxy-2-[4-(1-acetoxyethyl)-2-methoxyphenoxy]",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C28H34O12/c1-15(37-17(3)30)20-9-10-22(23(11-20)33-6)40-26(14-36-16(2)29)27(38-18(4)31)21-12-24(34-7)28(39-19(5)32)25(13-21)35-8/h9-13,15,26-27H,14H2,1-8H3/t15-,26-,27-/m0/s1",,,,,,,,,,,,,no,yes,C28 H34 O12,562.56236,562.2050265566,590.298962015,562.2050265566,590.298962015,bmse010258.png,png,,,bmse010258.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010259,30844,1,BMRB,"1-(4-acetoxy-3,5-dimethoxyphenyl)-1,3-diacetoxy-2-[4-(1-acetoxyethyl)-2,6-dimethoxyphenoxy]propane",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C29H36O13/c1-15(39-17(3)31)20-10-22(34-6)29(23(11-20)35-7)42-26(14-38-16(2)30)27(40-18(4)32)21-12-24(36-8)28(41-19(5)33)25(13-21)37-9/h10-13,15,26-27H,14H2,1-9H3/t15-,26+,27+/m0/s1",,,,,,,,,,,,,no,yes,C29 H36 O13,592.58834,592.2155912429,621.3128815391,592.2155912429,621.3128815391,bmse010259.png,png,,,bmse010259.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010260,30864,1,BMRB,"1-(4-acetoxy-3,5-dimethoxyphenyl)-1,3-diacetoxy-2-(2-methoxyphenoxy)propane",non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C24H28O10/c1-14(25)31-13-22(34-19-10-8-7-9-18(19)28-4)23(32-15(2)26)17-11-20(29-5)24(33-16(3)27)21(12-17)30-6/h7-12,22-23H,13H2,1-6H3/t22-,23-/m0/s1",,,,,,,,,,,,,no,yes,C24 H28 O10,476.47312,476.1682471198,500.248763227,476.1682471198,500.248763227,bmse010260.png,png,,,bmse010260.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010261,30884,1,BMRB,lignin_cw_compound_1007,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C33H34O12/c1-20(34)41-19-31(44-26-10-8-7-9-25(26)38-4)33(24-13-15-28(43-22(3)36)30(18-24)40-6)45-32(37)16-12-23-11-14-27(42-21(2)35)29(17-23)39-5/h7-18,31,33H,19H2,1-6H3/b16-12+/t31-,33-/m0/s1",,,,,,,,,,,,,no,yes,C33 H34 O12,622.61586,622.2050265566,655.315736204,622.2050265566,655.315736204,bmse010261.png,png,,,bmse010261.mol,mol,,,,,,,,,,,,,,"More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid",,
chem_comp,chem_comp_1,bmse010262,30898,1,BMRB,lignin_cw_compound_1008,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C33H34O12/c1-20(34)41-19-31(44-26-10-8-7-9-25(26)38-4)33(24-13-15-28(43-22(3)36)30(18-24)40-6)45-32(37)16-12-23-11-14-27(42-21(2)35)29(17-23)39-5/h7-18,31,33H,19H2,1-6H3/b16-12+/t31-,33-/m0/s1",,,,,,,,,,,,,no,yes,C33 H34 O12,622.61586,622.2050265566,655.315736204,622.2050265566,655.315736204,bmse010262.png,png,,,bmse010262.mol,mol,,,,,,,,,,,,,,"More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid",,
chem_comp,chem_comp_1,bmse010263,30912,1,BMRB,lignin_cw_compound_1009,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C30H28O10/c1-19(31)38-23-13-9-21(10-14-23)11-16-29(33)37-18-28(40-25-8-6-5-7-24(25)35-3)30(34)22-12-15-26(39-20(2)32)27(17-22)36-4/h5-17,28H,18H2,1-4H3/b16-11+/t28-/m1/s1",,,,,,,,,,,,,no,yes,C30 H28 O10,548.53732,548.1682471198,578.2688922538,548.1682471198,578.2688922538,bmse010263.png,png,,,bmse010263.mol,mol,,,,,,,,,,,,,,Trimers Containing Ferulic or Coumaric Acid,,
chem_comp,chem_comp_1,bmse010264,30926,1,BMRB,lignin_cw_compound_1010,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C31H30O11/c1-19(32)40-25-13-10-21(16-27(25)37-4)11-15-30(34)39-18-29(42-24-9-7-6-8-23(24)36-3)31(35)22-12-14-26(41-20(2)33)28(17-22)38-5/h6-17,29H,18H2,1-5H3/b15-11+/t29-/m1/s1",,,,,,,,,,,,,no,yes,C31 H30 O11,578.5633,578.1788118061,609.2828117779,578.1788118061,609.2828117779,bmse010264.png,png,,,bmse010264.mol,mol,,,,,,,,,,,,,,Trimers Containing Ferulic or Coumaric Acid,,
chem_comp,chem_comp_1,bmse010266,30954,1,BMRB,lignin_cw_compound_1012,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C30H30O10/c1-19(31)38-23-13-9-21(10-14-23)11-16-29(33)37-18-28(40-25-8-6-5-7-24(25)35-3)30(34)22-12-15-26(39-20(2)32)27(17-22)36-4/h5-17,28,30,34H,18H2,1-4H3/b16-11+/t28-,30+/m1/s1",,,,,,,,,,,,,no,yes,C30 H30 O10,550.5532,550.183897184,580.284542318,550.183897184,580.284542318,bmse010266.png,png,,,bmse010266.mol,mol,,,,,,,,,,,,,,Trimers Containing Ferulic or Coumaric Acid,,
chem_comp,chem_comp_1,bmse010267,30968,1,BMRB,lignin_cw_compound_1013,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C31H32O11/c1-19(32)40-25-13-10-21(16-27(25)37-4)11-15-30(34)39-18-29(42-24-9-7-6-8-23(24)36-3)31(35)22-12-14-26(41-20(2)33)28(17-22)38-5/h6-17,29,31,35H,18H2,1-5H3/b15-11+/t29-,31+/m1/s1",,,,,,,,,,,,,no,yes,C31 H32 O11,580.57918,580.1944618703,611.2984618421,580.1944618703,611.2984618421,bmse010267.png,png,,,bmse010267.mol,mol,,,,,,,,,,,,,,Trimers Containing Ferulic or Coumaric Acid,,
chem_comp,chem_comp_1,bmse010268,30982,1,BMRB,lignin_cw_compound_1014,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C31H32O11/c1-19(32)40-25-13-10-21(16-27(25)37-4)11-15-30(34)39-18-29(42-24-9-7-6-8-23(24)36-3)31(35)22-12-14-26(41-20(2)33)28(17-22)38-5/h6-17,29,31,35H,18H2,1-5H3/b15-11+/t29-,31+/m1/s1",,,,,,,,,,,,,no,yes,C31 H32 O11,580.57918,580.1944618703,611.2984618421,580.1944618703,611.2984618421,bmse010268.png,png,,,bmse010268.mol,mol,,,,,,,,,,,,,,Trimers Containing Ferulic or Coumaric Acid,,
chem_comp,chem_comp_1,bmse010269,30996,1,BMRB,lignin_cw_compound_1015,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C26H26O8/c1-31-21-5-3-4-6-22(21)34-24(26(30)18-10-13-20(28)23(15-18)32-2)16-33-25(29)14-9-17-7-11-19(27)12-8-17/h3-15,24,26-28,30H,16H2,1-2H3/b14-9+/t24-,26+/m1/s1",,,,,,,,,,,,,no,yes,C26 H26 O8,466.47984,466.1627678114,492.2499935942,466.1627678114,492.2499935942,bmse010269.png,png,,,bmse010269.mol,mol,,,,,,,,,,,,,,Trimers Containing Ferulic or Coumaric Acid,,
chem_comp,chem_comp_1,bmse010270,31010,1,BMRB,lignin_cw_compound_1016,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C26H26O8/c1-31-21-5-3-4-6-22(21)34-24(26(30)18-10-13-20(28)23(15-18)32-2)16-33-25(29)14-9-17-7-11-19(27)12-8-17/h3-15,24,26-28,30H,16H2,1-2H3/b14-9+/t24-,26+/m1/s1",,,,,,,,,,,,,no,yes,C26 H26 O8,466.47984,466.1627678114,492.2499935942,466.1627678114,492.2499935942,bmse010270.png,png,,,bmse010270.mol,mol,,,,,,,,,,,,,,Trimers Containing Ferulic or Coumaric Acid,,
chem_comp,chem_comp_1,bmse010271,31024,1,BMRB,lignin_cw_compound_1017,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C27H28O9/c1-32-21-6-4-5-7-22(21)36-25(27(31)18-10-12-20(29)24(15-18)34-3)16-35-26(30)13-9-17-8-11-19(28)23(14-17)33-2/h4-15,25,27-29,31H,16H2,1-3H3/b13-9+",,,,,,,,,,,,,no,yes,C27 H28 O9,496.50582,496.1733324977,523.2639131183,496.1733324977,523.2639131183,bmse010271.png,png,,,bmse010271.mol,mol,,,,,,,,,,,,,,Trimers Containing Ferulic or Coumaric Acid,,
chem_comp,chem_comp_1,bmse010272,31038,1,BMRB,lignin_cw_compound_1018,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C27H28O9/c1-32-21-6-4-5-7-22(21)36-25(27(31)18-10-12-20(29)24(15-18)34-3)16-35-26(30)13-9-17-8-11-19(28)23(14-17)33-2/h4-15,25,27-29,31H,16H2,1-3H3/b13-9+",,,,,,,,,,,,,no,yes,C27 H28 O9,496.50582,496.1733324977,523.2639131183,496.1733324977,523.2639131183,bmse010272.png,png,,,bmse010272.mol,mol,,,,,,,,,,,,,,Trimers Containing Ferulic or Coumaric Acid,,
chem_comp,chem_comp_1,bmse010273,31052,1,BMRB,lignin_cw_compound_1019,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C32H32O11/c1-20(33)40-25-14-10-23(11-15-25)12-17-31(36)39-19-30(43-27-9-7-6-8-26(27)37-4)32(42-22(3)35)24-13-16-28(41-21(2)34)29(18-24)38-5/h6-18,30,32H,19H2,1-5H3/b17-12+/t30-,32+/m1/s1",,,,,,,,,,,,,no,yes,C32 H32 O11,592.58988,592.1944618703,624.3018166799,592.1944618703,624.3018166799,bmse010273.png,png,,,bmse010273.mol,mol,,,,,,,,,,,,,,Trimers Containing Ferulic or Coumaric Acid,,
chem_comp,chem_comp_1,bmse010274,31066,1,BMRB,lignin_cw_compound_1020,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C32H32O11/c1-20(33)40-25-14-10-23(11-15-25)12-17-31(36)39-19-30(43-27-9-7-6-8-26(27)37-4)32(42-22(3)35)24-13-16-28(41-21(2)34)29(18-24)38-5/h6-18,30,32H,19H2,1-5H3/b17-12+/t30-,32+/m1/s1",,,,,,,,,,,,,no,yes,C32 H32 O11,592.58988,592.1944618703,624.3018166799,592.1944618703,624.3018166799,bmse010274.png,png,,,bmse010274.mol,mol,,,,,,,,,,,,,,Trimers Containing Ferulic or Coumaric Acid,,
chem_comp,chem_comp_1,bmse010275,31080,1,BMRB,lignin_cw_compound_1021,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C33H34O12/c1-20(34)42-27-14-11-23(17-29(27)39-5)12-16-32(37)41-19-31(45-26-10-8-7-9-25(26)38-4)33(44-22(3)36)24-13-15-28(43-21(2)35)30(18-24)40-6/h7-18,31,33H,19H2,1-6H3/b16-12+/t31-,33+/m1/s1",,,,,,,,,,,,,no,yes,C33 H34 O12,622.61586,622.2050265566,655.315736204,622.2050265566,655.315736204,bmse010275.png,png,,,bmse010275.mol,mol,,,,,,,,,,,,,,Trimers Containing Ferulic or Coumaric Acid,,
chem_comp,chem_comp_1,bmse010276,31094,1,BMRB,lignin_cw_compound_1022,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C33H34O12/c1-20(34)42-27-14-11-23(17-29(27)39-5)12-16-32(37)41-19-31(45-26-10-8-7-9-25(26)38-4)33(44-22(3)36)24-13-15-28(43-21(2)35)30(18-24)40-6/h7-18,31,33H,19H2,1-6H3/b16-12+/t31-,33+/m1/s1",,,,,,,,,,,,,no,yes,C33 H34 O12,622.61586,622.2050265566,655.315736204,622.2050265566,655.315736204,bmse010276.png,png,,,bmse010276.mol,mol,,,,,,,,,,,,,,Trimers Containing Ferulic or Coumaric Acid,,
chem_comp,chem_comp_1,bmse010277,31108,1,BMRB,lignin_cw_compound_1023,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C32H32O11/c1-20(33)39-19-30(42-27-9-7-6-8-26(27)37-4)32(41-22(3)35)24-13-16-28(29(18-24)38-5)43-31(36)17-12-23-10-14-25(15-11-23)40-21(2)34/h6-18,30,32H,19H2,1-5H3/b17-12+/t30-,32-/m0/s1",,,,,,,,,,,,,no,yes,C32 H32 O11,592.58988,592.1944618703,624.3018166799,592.1944618703,624.3018166799,bmse010277.png,png,,,bmse010277.mol,mol,,,,,,,,,,,,,,"More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid",,
chem_comp,chem_comp_1,bmse010278,31122,1,BMRB,lignin_cw_compound_1024,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C32H32O11/c1-20(33)39-19-30(42-27-9-7-6-8-26(27)37-4)32(41-22(3)35)24-13-16-28(29(18-24)38-5)43-31(36)17-12-23-10-14-25(15-11-23)40-21(2)34/h6-18,30,32H,19H2,1-5H3/b17-12+/t30-,32-/m0/s1",,,,,,,,,,,,,no,yes,C32 H32 O11,592.58988,592.1944618703,624.3018166799,592.1944618703,624.3018166799,bmse010278.png,png,,,bmse010278.mol,mol,,,,,,,,,,,,,,"More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid",,
chem_comp,chem_comp_1,bmse010279,31136,1,BMRB,lignin_cw_compound_1025,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C33H34O12/c1-20(34)41-19-31(44-26-10-8-7-9-25(26)38-4)33(43-22(3)36)24-13-15-28(30(18-24)40-6)45-32(37)16-12-23-11-14-27(42-21(2)35)29(17-23)39-5/h7-18,31,33H,19H2,1-6H3/b16-12+",,,,,,,,,,,,,no,yes,C33 H34 O12,622.61586,622.2050265566,655.315736204,622.2050265566,655.315736204,bmse010279.png,png,,,bmse010279.mol,mol,,,,,,,,,,,,,,"More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid",,
chem_comp,chem_comp_1,bmse010280,31150,1,BMRB,lignin_cw_compound_1026,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C33H34O12/c1-20(34)41-19-31(44-26-10-8-7-9-25(26)38-4)33(43-22(3)36)24-13-15-28(30(18-24)40-6)45-32(37)16-12-23-11-14-27(42-21(2)35)29(17-23)39-5/h7-18,31,33H,19H2,1-6H3/b16-12+",,,,,,,,,,,,,no,yes,C33 H34 O12,622.61586,622.2050265566,655.315736204,622.2050265566,655.315736204,bmse010280.png,png,,,bmse010280.mol,mol,,,,,,,,,,,,,,"More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid",,
chem_comp,chem_comp_1,bmse010281,31164,1,BMRB,lignin_cw_compound_1027,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C18H18O6/c1-12(19)24-17-9-8-13(10-18(17)22-3)14(20)11-23-16-7-5-4-6-15(16)21-2/h4-10H,11H2,1-3H3",,,,,,,,,,,,,no,yes,C18 H18 O6,330.33192,330.1103383104,348.1707253908,330.1103383104,348.1707253908,bmse010281.png,png,,,bmse010281.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 2-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010282,31178,1,BMRB,lignin_cw_compound_1028,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C19H20O7/c1-12(21)25-16-9-8-13(10-17(16)24-3)19(22)18(11-20)26-15-7-5-4-6-14(15)23-2/h4-10,18,20H,11H2,1-3H3/t18-/m0/s1",,,,,,,,,,,,,no,yes,C19 H20 O7,360.3579,360.1209029967,379.1846449149,360.1209029967,379.1846449149,bmse010282.png,png,,,bmse010282.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain, a-C=O",,
chem_comp,chem_comp_1,bmse010283,31192,1,BMRB,lignin_cw_compound_1029,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C21H24O8/c1-13(22)27-12-20(29-18-8-6-5-7-17(18)25-3)21(28-14(2)23)15-9-10-16(24)19(11-15)26-4/h5-11,20-21,24H,12H2,1-4H3/t20-,21-/m0/s1",,,,,,,,,,,,,no,yes,C21 H24 O8,404.41046,404.1471177472,425.217569341,404.1471177472,425.217569341,bmse010283.png,png,,,bmse010283.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010284,31206,1,BMRB,lignin_cw_compound_1030,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C21H24O8/c1-13(22)27-12-20(29-18-8-6-5-7-17(18)25-3)21(28-14(2)23)15-9-10-16(24)19(11-15)26-4/h5-11,20-21,24H,12H2,1-4H3/t20-,21-/m0/s1",,,,,,,,,,,,,no,yes,C21 H24 O8,404.41046,404.1471177472,425.217569341,404.1471177472,425.217569341,bmse010284.png,png,,,bmse010284.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010285,31220,1,BMRB,coniferyl alcohol,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+",,,,,,,,,,,,,no,yes,C10 H12 O3,180.20048,180.0786442515,190.1121926295,180.0786442515,190.1121926295,bmse010285.png,png,,,bmse010285.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010286,31240,1,BMRB,sinapyl alcohol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+",,,,,,,,,,,,,no,yes,C11 H14 O4,210.22646,210.0892089378,221.1261121536,210.0892089378,221.1261121536,bmse010286.png,png,,,bmse010286.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010287,31260,1,BMRB,p-coumaryl alcohol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+",,,,,,,,,,,,,no,yes,C9 H10 O2,150.1745,150.0680795652,159.0982731054,150.0680795652,159.0982731054,bmse010287.png,png,,,bmse010287.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010288,31280,1,BMRB,lignin_cw_compound_2005,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C26H28O9/c1-15(27)32-10-6-7-18-11-20-21(14-33-16(2)28)25(35-26(20)24(12-18)31-5)19-8-9-22(34-17(3)29)23(13-19)30-4/h6-9,11-13,21,25H,10,14H2,1-5H3/b7-6+/t21-,25+/m0/s1",,,,,,,,,,,,,no,yes,C26 H28 O9,484.49512,484.1733324977,510.2605582805,484.1733324977,510.2605582805,bmse010288.png,png,,,bmse010288.mol,mol,,,,,,,,,,,,,,b-5 Dimers,,
chem_comp,chem_comp_1,bmse010289,31300,1,BMRB,lignin_cw_compound_2006,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C24H26O8/c1-5-30-20(26)10-7-14-11-16-21(24(27)31-6-2)22(32-23(16)19(12-14)29-4)15-8-9-17(25)18(13-15)28-3/h7-13,21-22,25H,5-6H2,1-4H3/b10-7+/t21-,22+/m0/s1",,,,,,,,,,,,,no,yes,C24 H26 O8,442.45844,442.1627678114,466.2432839186,442.1627678114,466.2432839186,bmse010289.png,png,,,bmse010289.mol,mol,,,,,,,,,,,,,,b-5 Dimers,,
chem_comp,chem_comp_1,bmse010290,31320,1,BMRB,lignin_cw_compound_2008,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C20H18O8/c1-25-13-7-9(3-5-11(13)21)17-15-16(20(24)27-17)18(28-19(15)23)10-4-6-12(22)14(8-10)26-2/h3-8,15-18,21-22H,1-2H3",,,,,,,,,,,,,no,yes,C20 H18 O8,386.35212,386.1001675546,406.1672643106,386.1001675546,406.1672643106,bmse010290.png,png,,,bmse010290.mol,mol,,,,,,,,,,,,,,b-b Dimers,,
chem_comp,chem_comp_1,bmse010291,31340,1,BMRB,coniferyl p-coumarate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C19H18O5/c1-23-18-13-15(6-10-17(18)21)3-2-12-24-19(22)11-7-14-4-8-16(20)9-5-14/h2-11,13,20-21H,12H2,1H3/b3-2+,11-7+",,,,,,,,,,,,,no,yes,C19 H18 O5,326.34322,326.1154236883,345.1791656065,326.1154236883,345.1791656065,bmse010291.png,png,,,bmse010291.mol,mol,,,,,,,,,,,,,,Misc. Compounds,,
chem_comp,chem_comp_1,bmse010292,31360,1,BMRB,lignin_cw_compound_2011,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C28H32O11/c1-17(29)35-13-7-8-21-9-11-24(25(14-21)33-5)39-27(16-36-18(2)30)28(38-20(4)32)22-10-12-23(37-19(3)31)26(15-22)34-6/h7-12,14-15,27-28H,13,16H2,1-6H3/b8-7+/t27-,28-/m0/s1",,,,,,,,,,,,,no,yes,C28 H32 O11,544.54708,544.1944618703,572.2883973287,544.1944618703,572.2883973287,bmse010292.png,png,,,bmse010292.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010293,31380,1,BMRB,lignin_cw_compound_2012,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C28H32O11/c1-17(29)35-13-7-8-21-9-11-24(25(14-21)33-5)39-27(16-36-18(2)30)28(38-20(4)32)22-10-12-23(37-19(3)31)26(15-22)34-6/h7-12,14-15,27-28H,13,16H2,1-6H3/b8-7+/t27-,28-/m0/s1",,,,,,,,,,,,,no,yes,C28 H32 O11,544.54708,544.1944618703,572.2883973287,544.1944618703,572.2883973287,bmse010293.png,png,,,bmse010293.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010294,31400,1,BMRB,lignin_cw_compound_2015,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C30H34O9/c1-35-26-18-22(10-11-23(26)34)30(39-25-13-9-21(7-5-15-32)17-28(25)37-3)29(19-33)38-24-12-8-20(6-4-14-31)16-27(24)36-2/h4-13,16-18,29-34H,14-15,19H2,1-3H3/b6-4+,7-5+/t29-,30+/m0/s1",,,,,,,,,,,,,no,yes,C30 H34 O9,538.58556,538.2202826903,568.3209278243,538.2202826903,568.3209278243,bmse010294.png,png,,,bmse010294.mol,mol,,,,,,,,,,,,,,Trimers,,
chem_comp,chem_comp_1,bmse010295,31420,1,BMRB,lignin_cw_compound_2016,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C38H42O13/c1-8-46-37(42)18-13-28-12-16-32(34(21-28)44-6)51-38(29-14-17-30(49-26(4)41)35(22-29)45-7)36(23-48-25(3)40)50-31-15-11-27(20-33(31)43-5)10-9-19-47-24(2)39/h9-18,20-22,36,38H,8,19,23H2,1-7H3/b10-9+,18-13+/t36-,38+/m0/s1",,,,,,,,,,,,,no,yes,C38 H42 O13,706.73228,706.2625414355,744.3900252719,706.2625414355,744.3900252719,bmse010295.png,png,,,bmse010295.mol,mol,,,,,,,,,,,,,,Trimers Containing Ferulic or Coumaric Acid,,
chem_comp,chem_comp_1,bmse010296,31440,1,BMRB,lignin_cw_compound_2018,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C20H18O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,21H,1-2H3,(H,22,23)(H,24,25)/b6-3+/t17-,18+/m0/s1",,,,,,,,,,,,,no,yes,C20 H18 O8,386.35212,386.1001675546,406.1672643106,386.1001675546,406.1672643106,bmse010296.png,png,,,bmse010296.mol,mol,,,,,,,,,,,,,,b-5 Dimers,,
chem_comp,chem_comp_1,bmse010297,31460,1,BMRB,Pinoresinol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19-,20-/m1/s1",,,,,,,,,,,,,no,yes,C20 H22 O6,358.38508,358.1416384388,378.2087351948,358.1416384388,378.2087351948,bmse010297.png,png,,,bmse010297.mol,mol,,,,,,,,,,,,,,b-b Dimers,,
chem_comp,chem_comp_1,bmse010298,31480,1,BMRB,lignin_cw_compound_2022,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C38H42O13/c1-24(39)46-18-8-10-28-12-15-32(34(20-28)43-5)50-37(23-48-26(3)41)38(30-14-17-31(49-27(4)42)36(22-30)45-7)51-33-16-13-29(21-35(33)44-6)11-9-19-47-25(2)40/h8-17,20-22,37-38H,18-19,23H2,1-7H3/b10-8+,11-9+/t37-,38+/m0/s1",,,,,,,,,,,,,no,yes,C38 H42 O13,706.73228,706.2625414355,744.3900252719,706.2625414355,744.3900252719,bmse010298.png,png,,,bmse010298.mol,mol,,,,,,,,,,,,,,Trimers,,
chem_comp,chem_comp_1,bmse010299,31500,1,BMRB,lignin_cw_compound_2026,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C20H18O7/c1-24-13-5-8(3-4-11(13)21)17-16-15-18(26-17)9-6-12(22)14(25-2)7-10(9)19(15)27-20(16)23/h3-7,15-19,21-22H,1-2H3/t15-,16+,17-,18-,19+/m0/s1",,,,,,,,,,,,,no,yes,C20 H18 O7,370.35272,370.1052529325,390.1723496885,370.1052529325,390.1723496885,bmse010299.png,png,,,bmse010299.mol,mol,,,,,,,,,,,,,,b-b Dimers,,
chem_comp,chem_comp_1,bmse010300,31520,1,BMRB,lignin_cw_compound_2031,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C20H18O8/c1-27-17-9-11(3-5-15(17)21)7-13(19(23)24)14(20(25)26)8-12-4-6-16(22)18(10-12)28-2/h3-10,21-22H,1-2H3,(H,23,24)(H,25,26)/b13-7-,14-8-",,,,,,,,,,,,,no,yes,C20 H18 O8,386.35212,386.1001675546,406.1672643106,386.1001675546,406.1672643106,bmse010300.png,png,,,bmse010300.mol,mol,,,,,,,,,,,,,,b-b Dimers,,
chem_comp,chem_comp_1,bmse010301,31537,1,BMRB,lignin_cw_compound_2032,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C21H20O8/c1-27-18-10-12(4-6-16(18)22)8-14(20(24)25)15(21(26)29-3)9-13-5-7-17(23)19(11-13)28-2/h4-11,22-23H,1-3H3,(H,24,25)/b14-8-,15-9-",,,,,,,,,,,,,no,yes,C21 H20 O8,400.3787,400.1158176188,421.1862692126,400.1158176188,421.1862692126,bmse010301.png,png,,,bmse010301.mol,mol,,,,,,,,,,,,,,b-b Dimers,,
chem_comp,chem_comp_1,bmse010302,31551,1,BMRB,lignin_cw_compound_2035,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C22H22O8/c1-27-17-8-11(5-6-15(17)23)19-13-10-16(24)18(28-2)9-12(13)7-14(21(25)29-3)20(19)22(26)30-4/h5-10,19-20,23-24H,1-4H3/t19-,20-/m0/s1",,,,,,,,,,,,,no,yes,C22 H22 O8,414.40528,414.131467683,436.2052741146,414.131467683,436.2052741146,bmse010302.png,png,,,bmse010302.mol,mol,,,,,,,,,,,,,,b-b Dimers,,
chem_comp,chem_comp_1,bmse010303,31571,1,BMRB,lignin_cw_compound_2036,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C20H18O8/c1-27-15-6-9(3-4-13(15)21)17-11-8-14(22)16(28-2)7-10(11)5-12(19(23)24)18(17)20(25)26/h3-8,17-18,21-22H,1-2H3,(H,23,24)(H,25,26)/t17-,18-/m0/s1",,,,,,,,,,,,,no,yes,C20 H18 O8,386.35212,386.1001675546,406.1672643106,386.1001675546,406.1672643106,bmse010303.png,png,,,bmse010303.mol,mol,,,,,,,,,,,,,,b-b Dimers,,
chem_comp,chem_comp_1,bmse010304,31588,1,BMRB,lignin_cw_compound_2038,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C16H14O6/c1-20-13-5-10(8-17)3-4-12(13)22-15-7-11(9-18)6-14(21-2)16(15)19/h3-9,19H,1-2H3",,,,,,,,,,,,,no,yes,C16 H14 O6,302.27876,302.079038182,318.1327155868,302.079038182,318.1327155868,bmse010304.png,png,,,bmse010304.mol,mol,,,,,,,,,,,,,,5-O-4 Dimers,,
chem_comp,chem_comp_1,bmse010305,31608,1,BMRB,lignin_cw_compound_2040,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C20H18O8/c1-26-16-10-13(3-6-14(16)21)11-18(20(24)25)28-15-7-4-12(5-8-19(22)23)9-17(15)27-2/h3-11,21H,1-2H3,(H,22,23)(H,24,25)/b8-5+,18-11-",,,,,,,,,,,,,no,yes,C20 H18 O8,386.35212,386.1001675546,406.1672643106,386.1001675546,406.1672643106,bmse010305.png,png,,,bmse010305.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010306,31625,1,BMRB,lignin_cw_compound_2041,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C23H24O8/c1-5-30-23(26)21(14-16-6-9-17(24)19(13-16)27-2)31-18-10-7-15(12-20(18)28-3)8-11-22(25)29-4/h6-14,24H,5H2,1-4H3/b11-8+,21-14-",,,,,,,,,,,,,no,yes,C23 H24 O8,428.43186,428.1471177472,451.2242790166,428.1471177472,451.2242790166,bmse010306.png,png,,,bmse010306.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010307,31645,1,BMRB,lignin_cw_compound_2042,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C22H22O7/c1-4-28-22(25)21(14-16-7-9-17(24)19(13-16)26-2)29-18-10-8-15(6-5-11-23)12-20(18)27-3/h5-14,24H,4H2,1-3H3/b6-5+,21-14-",,,,,,,,,,,,,no,yes,C22 H22 O7,398.40588,398.1365530609,420.2103594925,398.1365530609,420.2103594925,bmse010307.png,png,,,bmse010307.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010308,31665,1,BMRB,lignin_cw_compound_2043,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C22H24O8/c1-4-29-22(26)21(20(25)15-8-9-16(24)18(13-15)27-2)30-17-10-7-14(6-5-11-23)12-19(17)28-3/h5-13,20-21,24-25H,4H2,1-3H3/b6-5+/t20-,21+/m0/s1",,,,,,,,,,,,,no,yes,C22 H24 O8,416.42116,416.1471177472,438.2209241788,416.1471177472,438.2209241788,bmse010308.png,png,,,bmse010308.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010309,31682,1,BMRB,lignin_cw_compound_2049,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C24H22O9/c1-29-18-6-14(11-25)4-5-17(18)32-22-10-16(13-27)9-21(31-3)24(22)33-20-8-15(12-26)7-19(30-2)23(20)28/h4-10,12-13,25,28H,11H2,1-3H3",,,,,,,,,,,,,no,yes,C24 H22 O9,454.42608,454.1263823051,478.2068984123,454.1263823051,478.2068984123,bmse010309.png,png,,,bmse010309.mol,mol,,,,,,,,,,,,,,Trimers,,
chem_comp,chem_comp_1,bmse010310,31696,1,BMRB,lignin_cw_compound_2050,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C24H28O8/c1-5-31-21(27)12-16-14-11-20(30-4)18(26)10-15(14)22(23(16)24(28)32-6-2)13-7-8-17(25)19(9-13)29-3/h7-11,16,22-23,25-26H,5-6,12H2,1-4H3/t16-,22+,23+/m0/s1",,,,,,,,,,,,,no,yes,C24 H28 O8,444.47432,444.1784178756,468.2589339828,444.1784178756,468.2589339828,bmse010310.png,png,,,bmse010310.mol,mol,,,,,,,,,,,,,,Misc. Compounds,,
chem_comp,chem_comp_1,bmse010311,31716,1,BMRB,lignin_cw_compound_2052,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C22H22O8/c1-4-29-18(24)8-5-12-9-14-19(22(25)26)20(30-21(14)17(10-12)28-3)13-6-7-15(23)16(11-13)27-2/h5-11,19-20,23H,4H2,1-3H3,(H,25,26)/b8-5+/t19-,20+/m0/s1",,,,,,,,,,,,,no,yes,C22 H22 O8,414.40528,414.131467683,436.2052741146,414.131467683,436.2052741146,bmse010311.png,png,,,bmse010311.mol,mol,,,,,,,,,,,,,,b-5 Dimers,,
chem_comp,chem_comp_1,bmse010312,31730,1,BMRB,lignin_cw_compound_2053,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C19H18O6/c1-24-17-9-12(4-7-15(17)20)3-5-13-10-16(21)18(25-2)11-14(13)6-8-19(22)23/h3-11,20-21H,1-2H3,(H,22,23)/b5-3-,8-6+",,,,,,,,,,,,,no,yes,C19 H18 O6,342.34262,342.1103383104,361.1740802286,342.1103383104,361.1740802286,bmse010312.png,png,,,bmse010312.mol,mol,,,,,,,,,,,,,,Misc. Compounds,,
chem_comp,chem_comp_1,bmse010313,31744,1,BMRB,lignin_cw_compound_2057,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C24H26O8/c1-5-31-21(25)9-7-15-11-17(23(27)19(13-15)29-3)18-12-16(8-10-22(26)32-6-2)14-20(30-4)24(18)28/h7-14,27-28H,5-6H2,1-4H3/b9-7+,10-8+",,,,,,,,,,,,,no,yes,C24 H26 O8,442.45844,442.1627678114,466.2432839186,442.1627678114,466.2432839186,bmse010313.png,png,,,bmse010313.mol,mol,,,,,,,,,,,,,,5-5 Dimers,,
chem_comp,chem_comp_1,bmse010314,31764,1,BMRB,lignin_cw_compound_2058,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C20H22O6/c1-25-17-11-13(5-3-7-21)9-15(19(17)23)16-10-14(6-4-8-22)12-18(26-2)20(16)24/h3-6,9-12,21-24H,7-8H2,1-2H3/b5-3+,6-4+",,,,,,,,,,,,,no,yes,C20 H22 O6,358.38508,358.1416384388,378.2087351948,358.1416384388,378.2087351948,bmse010314.png,png,,,bmse010314.mol,mol,,,,,,,,,,,,,,5-5 Dimers,,
chem_comp,chem_comp_1,bmse010315,31778,1,BMRB,lignin_cw_compound_2062,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C21H20O8/c1-27-16-7-10(4-5-14(16)22)18-12-9-15(23)17(28-2)8-11(12)6-13(20(24)25)19(18)21(26)29-3/h4-9,18-19,22-23H,1-3H3,(H,24,25)/t18-,19-/m0/s1",,,,,,,,,,,,,no,yes,C21 H20 O8,400.3787,400.1158176188,421.1862692126,400.1158176188,421.1862692126,bmse010315.png,png,,,bmse010315.mol,mol,,,,,,,,,,,,,,b-b Dimers,,
chem_comp,chem_comp_1,bmse010316,31792,1,BMRB,lignin_cw_compound_2063,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C19H22O5/c1-23-18-13-15(6-10-17(18)21)3-2-12-24-19(22)11-7-14-4-8-16(20)9-5-14/h4-6,8-10,13,20-21H,2-3,7,11-12H2,1H3",,,,,,,,,,,,,no,yes,C19 H22 O5,330.37498,330.1467238167,349.2104657349,330.1467238167,349.2104657349,bmse010316.png,png,,,bmse010316.mol,mol,,,,,,,,,,,,,,Misc. Compounds,,
chem_comp,chem_comp_1,bmse010317,31812,1,BMRB,lignin_cw_compound_2064,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C20H24O6/c1-24-17-12-15(13-18(25-2)20(17)23)4-3-11-26-19(22)10-7-14-5-8-16(21)9-6-14/h5-6,8-9,12-13,21,23H,3-4,7,10-11H2,1-2H3",,,,,,,,,,,,,no,yes,C20 H24 O6,360.40096,360.157288503,380.224385259,360.157288503,380.224385259,bmse010317.png,png,,,bmse010317.mol,mol,,,,,,,,,,,,,,Misc. Compounds,,
chem_comp,chem_comp_1,bmse010318,31832,1,BMRB,Sinapyl p-coumarate,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C20H20O6/c1-24-17-12-15(13-18(25-2)20(17)23)4-3-11-26-19(22)10-7-14-5-8-16(21)9-6-14/h3-10,12-13,21,23H,11H2,1-2H3/b4-3+,10-7+",,,,,,,,,,,,,no,yes,C20 H20 O6,356.3692,356.1259883746,376.1930851306,356.1259883746,376.1930851306,bmse010318.png,png,,,bmse010318.mol,mol,,,,,,,,,,,,,,Misc. Compounds,,
chem_comp,chem_comp_1,bmse010319,31852,1,BMRB,lignin_cw_compound_2066,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C31H30O11/c1-19(32)40-23-13-10-21(11-14-23)12-15-29(34)39-18-28(42-25-9-7-6-8-24(25)36-3)30(35)22-16-26(37-4)31(41-20(2)33)27(17-22)38-5/h6-17,28H,18H2,1-5H3/b15-12+/t28-/m1/s1",,,,,,,,,,,,,no,yes,C31 H30 O11,578.5633,578.1788118061,609.2828117779,578.1788118061,609.2828117779,bmse010319.png,png,,,bmse010319.mol,mol,,,,,,,,,,,,,,"More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid",,
chem_comp,chem_comp_1,bmse010320,31872,1,BMRB,lignin_cw_compound_2067,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C20H22O8/c1-12(22)27-20-16(25-3)9-13(10-17(20)26-4)19(23)18(11-21)28-15-8-6-5-7-14(15)24-2/h5-10,18,21H,11H2,1-4H3/t18-/m0/s1",,,,,,,,,,,,,no,yes,C20 H22 O8,390.38388,390.131467683,410.198564439,390.131467683,410.198564439,bmse010320.png,png,,,bmse010320.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain, a-C=O",,
chem_comp,chem_comp_1,bmse010321,31886,1,BMRB,lignin_cw_compound_2068,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C31H32O11/c1-19(32)40-23-13-10-21(11-14-23)12-15-29(34)39-18-28(42-25-9-7-6-8-24(25)36-3)30(35)22-16-26(37-4)31(41-20(2)33)27(17-22)38-5/h6-17,28,30,35H,18H2,1-5H3/b15-12+/t28-,30+/m1/s1",,,,,,,,,,,,,no,yes,C31 H32 O11,580.57918,580.1944618703,611.2984618421,580.1944618703,611.2984618421,bmse010321.png,png,,,bmse010321.mol,mol,,,,,,,,,,,,,,"More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid",,
chem_comp,chem_comp_1,bmse010322,31900,1,BMRB,Seco-isolariciresinol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C28H34O10/c1-17(29)35-15-23(11-21-7-9-25(37-19(3)31)27(13-21)33-5)24(16-36-18(2)30)12-22-8-10-26(38-20(4)32)28(14-22)34-6/h7-10,13-14,23-24H,11-12,15-16H2,1-6H3/t23-,24-/m0/s1",,,,,,,,,,,,,no,yes,C28 H34 O10,530.56356,530.2151973124,558.3091327708,530.2151973124,558.3091327708,bmse010322.png,png,,,bmse010322.mol,mol,,,,,,,,,,,,,,b-b Dimers,,
chem_comp,chem_comp_1,bmse010323,31914,1,BMRB,lignin_cw_compound_2071,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C28H30O10/c1-33-20-6-5-7-21(34-2)28(20)38-24(16-37-25(30)13-10-17-8-11-19(29)12-9-17)26(31)18-14-22(35-3)27(32)23(15-18)36-4/h5-15,24,26,29,31-32H,16H2,1-4H3/b13-10+/t24-,26-/m1/s1",,,,,,,,,,,,,no,yes,C28 H30 O10,526.5318,526.183897184,554.2778326424,526.183897184,554.2778326424,bmse010323.png,png,,,bmse010323.mol,mol,,,,,,,,,,,,,,"More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid",,
chem_comp,chem_comp_1,bmse010324,31934,1,BMRB,lignin_cw_compound_2072,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C28H30O10/c1-33-20-6-5-7-21(34-2)28(20)38-24(16-37-25(30)13-10-17-8-11-19(29)12-9-17)26(31)18-14-22(35-3)27(32)23(15-18)36-4/h5-15,24,26,29,31-32H,16H2,1-4H3/b13-10+/t24-,26+/m1/s1",,,,,,,,,,,,,no,yes,C28 H30 O10,526.5318,526.183897184,554.2778326424,526.183897184,554.2778326424,bmse010324.png,png,,,bmse010324.mol,mol,,,,,,,,,,,,,,"More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid",,
chem_comp,chem_comp_1,bmse010325,31954,1,BMRB,lignin_cw_compound_2073,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C34H36O13/c1-20(35)44-25-14-11-23(12-15-25)13-16-31(38)43-19-30(47-33-26(39-4)9-8-10-27(33)40-5)32(45-21(2)36)24-17-28(41-6)34(46-22(3)37)29(18-24)42-7/h8-18,30,32H,19H2,1-7H3/b16-13+/t30-,32-/m1/s1",,,,,,,,,,,,,no,yes,C34 H36 O13,652.64184,652.2155912429,686.3296557281,652.2155912429,686.3296557281,bmse010325.png,png,,,bmse010325.mol,mol,,,,,,,,,,,,,,"More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid",,
chem_comp,chem_comp_1,bmse010326,31974,1,BMRB,lignin_cw_compound_2074,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C34H36O13/c1-20(35)44-25-14-11-23(12-15-25)13-16-31(38)43-19-30(47-33-26(39-4)9-8-10-27(33)40-5)32(45-21(2)36)24-17-28(41-6)34(46-22(3)37)29(18-24)42-7/h8-18,30,32H,19H2,1-7H3/b16-13+/t30-,32+/m1/s1",,,,,,,,,,,,,no,yes,C34 H36 O13,652.64184,652.2155912429,686.3296557281,652.2155912429,686.3296557281,bmse010326.png,png,,,bmse010326.mol,mol,,,,,,,,,,,,,,"More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid",,
chem_comp,chem_comp_1,bmse010327,31994,1,BMRB,lignin_cw_compound_2079,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C32H34O12/c1-19(33)42-23-13-10-21(11-14-23)12-15-29(35)41-18-28(44-31-24(37-3)8-7-9-25(31)38-4)30(36)22-16-26(39-5)32(43-20(2)34)27(17-22)40-6/h7-17,28,30,36H,18H2,1-6H3/b15-12+/t28-,30-/m1/s1",,,,,,,,,,,,,no,yes,C32 H34 O12,610.60516,610.2050265566,642.3123813662,610.2050265566,642.3123813662,bmse010327.png,png,,,bmse010327.mol,mol,,,,,,,,,,,,,,"More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid",,
chem_comp,chem_comp_1,bmse010328,32008,1,BMRB,lignin_cw_compound_2080,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C32H34O12/c1-19(33)42-23-13-10-21(11-14-23)12-15-29(35)41-18-28(44-31-24(37-3)8-7-9-25(31)38-4)30(36)22-16-26(39-5)32(43-20(2)34)27(17-22)40-6/h7-17,28,30,36H,18H2,1-6H3/b15-12+/t28-,30+/m1/s1",,,,,,,,,,,,,no,yes,C32 H34 O12,610.60516,610.2050265566,642.3123813662,610.2050265566,642.3123813662,bmse010328.png,png,,,bmse010328.mol,mol,,,,,,,,,,,,,,"More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid",,
chem_comp,chem_comp_1,bmse010329,32022,1,BMRB,lignin_cw_compound_2081,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C32H32O12/c1-19(33)42-23-13-10-21(11-14-23)12-15-29(35)41-18-28(44-31-24(37-3)8-7-9-25(31)38-4)30(36)22-16-26(39-5)32(43-20(2)34)27(17-22)40-6/h7-17,28H,18H2,1-6H3/b15-12+/t28-/m1/s1",,,,,,,,,,,,,no,yes,C32 H32 O12,608.58928,608.1893764924,640.296731302,608.1893764924,640.296731302,bmse010329.png,png,,,bmse010329.mol,mol,,,,,,,,,,,,,,"More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid",,
chem_comp,chem_comp_1,bmse010330,32042,1,BMRB,lignin_cw_compound_3001,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C24H26O8/c1-5-30-22(25)11-8-16-7-10-18(19(13-16)28-3)32-21-15-17(9-12-23(26)31-6-2)14-20(29-4)24(21)27/h7-15,27H,5-6H2,1-4H3/b11-8+,12-9+",,,,,,,,,,,,,no,yes,C24 H26 O8,442.45844,442.1627678114,466.2432839186,442.1627678114,466.2432839186,bmse010330.png,png,,,bmse010330.mol,mol,,,,,,,,,,,,,,5-O-4 Dimers,,
chem_comp,chem_comp_1,bmse010331,32056,1,BMRB,lignin_cw_compound_3002,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C22H22O10/c1-27-11-5-9(6-12(28-2)17(11)23)19-15-16(22(26)31-19)20(32-21(15)25)10-7-13(29-3)18(24)14(8-10)30-4/h5-8,15-16,19-20,23-24H,1-4H3/t15-,16-,19-,20+/m0/s1",,,,,,,,,,,,,no,yes,C22 H22 O10,446.40408,446.1212969272,468.1951033588,446.1212969272,468.1951033588,bmse010331.png,png,,,bmse010331.mol,mol,,,,,,,,,,,,,,b-b Dimers,,
chem_comp,chem_comp_1,bmse010332,32070,1,BMRB,lignin_cw_compound_3003,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C20H18O8/c1-26-15-9-12(4-7-18(21)22)3-6-14(15)28-17-11-13(5-8-19(23)24)10-16(27-2)20(17)25/h3-11,25H,1-2H3,(H,21,22)(H,23,24)/b7-4+,8-5+",,,,,,,,,,,,,no,yes,C20 H18 O8,386.35212,386.1001675546,406.1672643106,386.1001675546,406.1672643106,bmse010332.png,png,,,bmse010332.mol,mol,,,,,,,,,,,,,,5-O-4 Dimers,,
chem_comp,chem_comp_1,bmse010333,32087,1,BMRB,lignin_cw_compound_3004,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C17H20O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,17-21H,9H2,1-2H3/t12-,17+/m1/s1",,,,,,,,,,,,,no,yes,C17 H20 O6,320.3371,320.1259883746,337.1830206172,320.1259883746,337.1830206172,bmse010333.png,png,,,bmse010333.mol,mol,,,,,,,,,,,,,,b-1 Dimers,,
chem_comp,chem_comp_1,bmse010334,32101,1,BMRB,lignin_cw_compound_3005,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C25H28O10/c1-14(26)32-13-20(18-7-9-21(33-15(2)27)23(11-18)30-5)25(35-17(4)29)19-8-10-22(34-16(3)28)24(12-19)31-6/h7-12,20,25H,13H2,1-6H3/t20-,25+/m1/s1",,,,,,,,,,,,,no,yes,C25 H28 O10,488.48382,488.1682471198,513.2521180648,488.1682471198,513.2521180648,bmse010334.png,png,,,bmse010334.mol,mol,,,,,,,,,,,,,,b-1 Dimers,,
chem_comp,chem_comp_1,bmse010335,32115,1,BMRB,lignin_cw_compound_3006,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C25H28O10/c1-14(26)32-13-20(18-7-9-21(33-15(2)27)23(11-18)30-5)25(35-17(4)29)19-8-10-22(34-16(3)28)24(12-19)31-6/h7-12,20,25H,13H2,1-6H3/t20-,25+/m1/s1",,,,,,,,,,,,,no,yes,C25 H28 O10,488.48382,488.1682471198,513.2521180648,488.1682471198,513.2521180648,bmse010335.png,png,,,bmse010335.mol,mol,,,,,,,,,,,,,,b-1 Dimers,,
chem_comp,chem_comp_1,bmse010336,32129,1,BMRB,lignin_cw_compound_3008,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C28H32O11/c1-17(29)35-13-7-8-21-9-11-24(25(14-21)33-5)39-27(16-36-18(2)30)28(38-20(4)32)22-10-12-23(37-19(3)31)26(15-22)34-6/h7-12,14-15,27-28H,13,16H2,1-6H3/b8-7+/t27-,28-/m0/s1",,,,,,,,,,,,,no,yes,C28 H32 O11,544.54708,544.1944618703,572.2883973287,544.1944618703,572.2883973287,bmse010336.png,png,,,bmse010336.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010337,32143,1,BMRB,lignin_cw_compound_3010,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C26H28O10/c1-16(28)33-15-25(36-22-10-8-19(7-6-12-27)13-23(22)31-4)26(35-18(3)30)20-9-11-21(34-17(2)29)24(14-20)32-5/h6-14,25-26H,15H2,1-5H3/b7-6+/t25-,26-/m0/s1",,,,,,,,,,,,,no,yes,C26 H28 O10,500.49452,500.1682471198,526.2554729026,500.1682471198,526.2554729026,bmse010337.png,png,,,bmse010337.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010338,32160,1,BMRB,lignin_cw_compound_3011,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C26H28O10/c1-16(28)33-15-25(36-22-10-8-19(7-6-12-27)13-23(22)31-4)26(35-18(3)30)20-9-11-21(34-17(2)29)24(14-20)32-5/h6-14,25-26H,15H2,1-5H3/b7-6+/t25-,26-/m0/s1",,,,,,,,,,,,,no,yes,C26 H28 O10,500.49452,500.1682471198,526.2554729026,500.1682471198,526.2554729026,bmse010338.png,png,,,bmse010338.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010339,32177,1,BMRB,lignin_cw_compound_3014,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C20H22O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-4,6-8,13-14,19-23H,5,9H2,1-2H3",,,,,,,,,,,,,no,yes,C20 H22 O6,358.38508,358.1416384388,378.2087351948,358.1416384388,378.2087351948,bmse010339.png,png,,,bmse010339.mol,mol,,,,,,,,,,,,,,b-b Dimers,,
chem_comp,chem_comp_1,bmse010340,32191,1,BMRB,lignin_cw_compound_3015,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C20H22O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-4,6-8,13-14,19-23H,5,9H2,1-2H3/t13-,14-,19-,20-/m0/s1",,,,,,,,,,,,,no,yes,C20 H22 O6,358.38508,358.1416384388,378.2087351948,358.1416384388,378.2087351948,bmse010340.png,png,,,bmse010340.mol,mol,,,,,,,,,,,,,,b-b Dimers,,
chem_comp,chem_comp_1,bmse010341,32205,1,BMRB,lignin_cw_compound_3016,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C24H24O8/c1-12(25)31-19-6-5-14(8-20(19)28-3)23-16-10-22(32-13(2)26)21(29-4)9-15(16)7-17-18(23)11-30-24(17)27/h5-6,8-10,17-18,23H,7,11H2,1-4H3/t17-,18-,23-/m0/s1",,,,,,,,,,,,,no,yes,C24 H24 O8,440.44256,440.1471177472,464.2276338544,440.1471177472,464.2276338544,bmse010341.png,png,,,bmse010341.mol,mol,,,,,,,,,,,,,,b-b Dimers,,
chem_comp,chem_comp_1,bmse010342,32222,1,BMRB,lignin_cw_compound_3017,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C20H20O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-4,6-8,13-14,19,21-22H,5,9H2,1-2H3/t13-,14-,19-/m0/s1",,,,,,,,,,,,,no,yes,C20 H20 O6,356.3692,356.1259883746,376.1930851306,356.1259883746,376.1930851306,bmse010342.png,png,,,bmse010342.mol,mol,,,,,,,,,,,,,,b-b Dimers,,
chem_comp,chem_comp_1,bmse010343,32236,1,BMRB,lignin_cw_compound_3018,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C28H32O10/c1-15(29)35-13-21-9-20-11-26(34-6)27(38-18(4)32)12-22(20)28(23(21)14-36-16(2)30)19-7-8-24(37-17(3)31)25(10-19)33-5/h7-8,10-12,21,23,28H,9,13-14H2,1-6H3/t21-,23-,28-/m1/s1",,,,,,,,,,,,,no,yes,C28 H32 O10,528.54768,528.1995472482,556.2934827066,528.1995472482,556.2934827066,bmse010343.png,png,,,bmse010343.mol,mol,,,,,,,,,,,,,,b-b Dimers,,
chem_comp,chem_comp_1,bmse010344,32253,1,BMRB,lignin_cw_compound_3019,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C30H30O9/c1-35-26-18-22(10-15-25(26)32)30(39-24-13-6-21(7-14-24)9-17-29(34)37-3)27(19-31)38-23-11-4-20(5-12-23)8-16-28(33)36-2/h4-18,27,30-32H,19H2,1-3H3/b16-8+,17-9+/t27-,30-/m1/s1",,,,,,,,,,,,,no,yes,C30 H30 O9,534.5538,534.1889825619,564.2896276959,534.1889825619,564.2896276959,bmse010344.png,png,,,bmse010344.mol,mol,,,,,,,,,,,,,,"More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid",,
chem_comp,chem_comp_1,bmse010345,32273,1,BMRB,lignin_cw_compound_3020,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C31H32O9/c1-35-26-16-11-23(19-27(26)36-2)31(40-25-14-7-22(8-15-25)10-18-30(34)38-4)28(20-32)39-24-12-5-21(6-13-24)9-17-29(33)37-3/h5-19,28,31-32H,20H2,1-4H3/b17-9+,18-10+/t28-,31-/m1/s1",,,,,,,,,,,,,no,yes,C31 H32 O9,548.58038,548.2046326261,579.3086325979,548.2046326261,579.3086325979,bmse010345.png,png,,,bmse010345.mol,mol,,,,,,,,,,,,,,"More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid",,
chem_comp,chem_comp_1,bmse010346,32287,1,BMRB,lignin_cw_compound_3021,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C33H34O10/c1-22(34)41-21-30(42-26-13-6-23(7-14-26)10-18-31(35)39-4)33(25-12-17-28(37-2)29(20-25)38-3)43-27-15-8-24(9-16-27)11-19-32(36)40-5/h6-20,30,33H,21H2,1-5H3/b18-10+,19-11+/t30-,33-/m1/s1",,,,,,,,,,,,,no,yes,C33 H34 O10,590.61706,590.2151973124,623.3259069598,590.2151973124,623.3259069598,bmse010346.png,png,,,bmse010346.mol,mol,,,,,,,,,,,,,,"More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid",,
chem_comp,chem_comp_1,bmse010347,32301,1,BMRB,lignin_cw_compound_3022,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C31H32O10/c1-36-26-18-22(10-13-24(26)33)31(40-23-11-5-20(6-12-23)8-15-29(34)38-3)28(19-32)41-25-14-7-21(17-27(25)37-2)9-16-30(35)39-4/h5-18,28,31-33H,19H2,1-4H3/b15-8+,16-9+/t28-,31+/m0/s1",,,,,,,,,,,,,no,yes,C31 H32 O10,564.57978,564.1995472482,595.30354722,564.1995472482,595.30354722,bmse010347.png,png,,,bmse010347.mol,mol,,,,,,,,,,,,,,"More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid",,
chem_comp,chem_comp_1,bmse010348,32321,1,BMRB,lignin_cw_compound_3023,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C32H34O10/c1-36-25-15-11-23(19-28(25)38-3)32(41-24-12-6-21(7-13-24)9-16-30(34)39-4)29(20-33)42-26-14-8-22(18-27(26)37-2)10-17-31(35)40-5/h6-19,29,32-33H,20H2,1-5H3/b16-9+,17-10+/t29-,32+/m0/s1",,,,,,,,,,,,,no,yes,C32 H34 O10,578.60636,578.2151973124,610.322552122,578.2151973124,610.322552122,bmse010348.png,png,,,bmse010348.mol,mol,,,,,,,,,,,,,,"More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid",,
chem_comp,chem_comp_1,bmse010349,32335,1,BMRB,3-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxy-4-propylphenoxy)propan-1-ol,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C20H26O5/c1-4-5-14-7-9-18(20(11-14)24-3)25-16(13-21)10-15-6-8-17(22)19(12-15)23-2/h6-9,11-12,16,21-22H,4-5,10,13H2,1-3H3",,,,,,,,,,,,,no,yes,C20 H26 O5,346.41744,346.1780239451,366.2451207011,346.1780239451,366.2451207011,bmse010349.png,png,,,bmse010349.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010350,32355,1,BMRB,lignin_cw_compound_3026,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C21H28O6/c1-5-6-14-11-19(25-3)21(20(12-14)26-4)27-16(13-22)9-15-7-8-17(23)18(10-15)24-2/h7-8,10-12,16,22-23H,5-6,9,13H2,1-4H3/t16-/m0/s1",,,,,,,,,,,,,no,yes,C21 H28 O6,376.44342,376.1885886314,397.2590402252,376.1885886314,397.2590402252,bmse010350.png,png,,,bmse010350.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010351,32375,1,BMRB,lignin_cw_compound_3027,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C21H28O6/c1-5-6-14-7-8-17(18(10-14)24-2)27-16(13-22)9-15-11-19(25-3)21(23)20(12-15)26-4/h7-8,10-12,16,22-23H,5-6,9,13H2,1-4H3/t16-/m1/s1",,,,,,,,,,,,,no,yes,C21 H28 O6,376.44342,376.1885886314,397.2590402252,376.1885886314,397.2590402252,bmse010351.png,png,,,bmse010351.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010352,32395,1,BMRB,lignin_cw_compound_3028,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C22H30O7/c1-6-7-14-9-19(27-4)22(20(10-14)28-5)29-16(13-23)8-15-11-17(25-2)21(24)18(12-15)26-3/h9-12,16,23-24H,6-8,13H2,1-5H3/t16-/m0/s1",,,,,,,,,,,,,no,yes,C22 H30 O7,406.4694,406.1991533177,428.2729597493,406.1991533177,428.2729597493,bmse010352.png,png,,,bmse010352.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010353,32415,1,BMRB,lignin_cw_compound_3031,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C20H18O6/c1-24-19-12-15(5-7-17(19)23)10-16(13-22)26-18-8-6-14(4-3-9-21)11-20(18)25-2/h3-13,23H,1-2H3/b4-3+,16-10-",,,,,,,,,,,,,no,yes,C20 H18 O6,354.35332,354.1103383104,374.1774350664,354.1103383104,374.1774350664,bmse010353.png,png,,,bmse010353.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010354,32429,1,BMRB,lignin_cw_compound_3033,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C20H18O6/c1-25-17-11-13(5-3-7-21)9-15(19(17)23)16-10-14(6-4-8-22)12-18(26-2)20(16)24/h3-12,23-24H,1-2H3/b5-3+,6-4+",,,,,,,,,,,,,no,yes,C20 H18 O6,354.35332,354.1103383104,374.1774350664,354.1103383104,374.1774350664,bmse010354.png,png,,,bmse010354.mol,mol,,,,,,,,,,,,,,5-5 Dimers,,
chem_comp,chem_comp_1,bmse010355,32443,1,BMRB,lignin_cw_compound_3034,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C17H16O5/c1-20-15-5-3-4-6-16(15)22-13(11-18)9-12-7-8-14(19)17(10-12)21-2/h3-11,19H,1-2H3/b13-9-",,,,,,,,,,,,,no,yes,C17 H16 O5,300.30594,300.0997736241,317.1568058667,300.0997736241,317.1568058667,bmse010355.png,png,,,bmse010355.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010356,32457,1,BMRB,lignin_cw_compound_3035,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C19H18O6/c1-13(21)24-18-9-8-14(11-19(18)23-3)10-15(12-20)25-17-7-5-4-6-16(17)22-2/h4-12H,1-3H3/b15-10-",,,,,,,,,,,,,no,yes,C19 H18 O6,342.34262,342.1103383104,361.1740802286,342.1103383104,361.1740802286,bmse010356.png,png,,,bmse010356.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010357,32471,1,BMRB,lignin_cw_compound_3036,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C18H18O6/c1-21-14-6-4-5-7-15(14)24-13(11-19)8-12-9-16(22-2)18(20)17(10-12)23-3/h4-11,20H,1-3H3/b13-8-",,,,,,,,,,,,,no,yes,C18 H18 O6,330.33192,330.1103383104,348.1707253908,330.1103383104,348.1707253908,bmse010357.png,png,,,bmse010357.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010358,32485,1,BMRB,lignin_cw_compound_3037,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C20H20O7/c1-13(22)26-20-18(24-3)10-14(11-19(20)25-4)9-15(12-21)27-17-8-6-5-7-16(17)23-2/h5-12H,1-4H3/b15-9-",,,,,,,,,,,,,no,yes,C20 H20 O7,372.3686,372.1209029967,392.1879997527,372.1209029967,392.1879997527,bmse010358.png,png,,,bmse010358.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010359,32499,1,BMRB,lignin_cw_compound_3039,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C20H20O7/c1-13(22)26-16-9-8-14(11-19(16)25-4)10-15(12-21)27-20-17(23-2)6-5-7-18(20)24-3/h5-12H,1-4H3/b15-10-",,,,,,,,,,,,,no,yes,C20 H20 O7,372.3686,372.1209029967,392.1879997527,372.1209029967,392.1879997527,bmse010359.png,png,,,bmse010359.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010360,32513,1,BMRB,lignin_cw_compound_3040,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C19H20O7/c1-22-14-6-5-7-15(23-2)19(14)26-13(11-20)8-12-9-16(24-3)18(21)17(10-12)25-4/h5-11,21H,1-4H3/b13-8-",,,,,,,,,,,,,no,yes,C19 H20 O7,360.3579,360.1209029967,379.1846449149,360.1209029967,379.1846449149,bmse010360.png,png,,,bmse010360.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010361,32527,1,BMRB,lignin_cw_compound_3041,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C21H22O8/c1-13(23)28-21-18(26-4)10-14(11-19(21)27-5)9-15(12-22)29-20-16(24-2)7-6-8-17(20)25-3/h6-12H,1-5H3/b15-9-",,,,,,,,,,,,,no,yes,C21 H22 O8,402.39458,402.131467683,423.2019192768,402.131467683,423.2019192768,bmse010361.png,png,,,bmse010361.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010362,32541,1,BMRB,lignin_cw_compound_3042,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C26H26O12/c1-11(27)35-23-15(31-3)7-13(8-16(23)32-4)21-19-20(26(30)37-21)22(38-25(19)29)14-9-17(33-5)24(36-12(2)28)18(10-14)34-6/h7-10,19-22H,1-6H3/t19-,20-,21-,22+/m0/s1",,,,,,,,,,,,,no,yes,C26 H26 O12,530.47744,530.1424262998,556.2296520826,530.1424262998,556.2296520826,bmse010362.png,png,,,bmse010362.mol,mol,,,,,,,,,,,,,,b-b Dimers,,
chem_comp,chem_comp_1,bmse010363,32555,1,BMRB,lignin_cw_compound_3043,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C18H20O7/c1-22-13-7-11(3-4-12(13)21)17-16(9-20)25-18-14(23-2)5-10(8-19)6-15(18)24-17/h3-7,16-17,19-21H,8-9H2,1-2H3/t16-,17-/m0/s1",,,,,,,,,,,,,no,yes,C18 H20 O7,348.3472,348.1209029967,366.1812900771,348.1209029967,366.1812900771,bmse010363.png,png,,,bmse010363.mol,mol,,,,,,,,,,,,,,Misc. Compounds,,
chem_comp,chem_comp_1,bmse010364,32569,1,BMRB,lignin_cw_compound_3044,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C24H26O10/c1-13(25)30-11-16-8-20(29-5)24-21(9-16)33-23(22(34-24)12-31-14(2)26)17-6-7-18(32-15(3)27)19(10-17)28-4/h6-10,22-23H,11-12H2,1-5H3/t22-,23-/m0/s1",,,,,,,,,,,,,no,yes,C24 H26 O10,474.45724,474.1525970556,498.2331131628,474.1525970556,498.2331131628,bmse010364.png,png,,,bmse010364.mol,mol,,,,,,,,,,,,,,Misc. Compounds,,
chem_comp,chem_comp_1,bmse010365,32583,1,BMRB,lignin_cw_compound_3045,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C11H14O3/c1-13-9-6-7-4-3-5-8(7)11(14-2)10(9)12/h6,12H,3-5H2,1-2H3",,,,,,,,,,,,,no,yes,C11 H14 O3,194.22706,194.0942943157,205.1311975315,194.0942943157,205.1311975315,bmse010365.png,png,,,bmse010365.mol,mol,,,,,,,,,,,,,,Misc. Compounds,,
chem_comp,chem_comp_1,bmse010366,32600,1,BMRB,lignin_cw_compound_3046,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C15H20O3S2/c1-5-19-11-8-9-7-10(17-3)13(16)14(18-4)12(9)15(11)20-6-2/h7,16H,5-6,8H2,1-4H3",,,,,,,,,,,,,no,yes,C15 H20 O3 S2,312.4475,312.0853858883,327.1357084553,312.0853858883,327.1357084553,bmse010366.png,png,,,bmse010366.mol,mol,,,,,,,,,,,,,,Misc. Compounds,,
chem_comp,chem_comp_1,bmse010367,32614,1,BMRB,lignin_cw_compound_3047,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C15H20O3S2/c1-5-19-11-8-9-7-10(17-3)13(16)14(18-4)12(9)15(11)20-6-2/h7-8,15-16H,5-6H2,1-4H3/t15-/m0/s1",,,,,,,,,,,,,no,yes,C15 H20 O3 S2,312.4475,312.0853858883,327.1357084553,312.0853858883,327.1357084553,bmse010367.png,png,,,bmse010367.mol,mol,,,,,,,,,,,,,,Misc. Compounds,,
chem_comp,chem_comp_1,bmse010368,32628,1,BMRB,6-methoxy-indan-5-ol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C10H12O2/c1-12-10-6-8-4-2-3-7(8)5-9(10)11/h5-6,11H,2-4H2,1H3",,,,,,,,,,,,,no,yes,C10 H12 O2,164.20108,164.0837296294,174.1172780074,164.0837296294,174.1172780074,bmse010368.png,png,,,bmse010368.mol,mol,,,,,,,,,,,,,,Misc. Compounds,,
chem_comp,chem_comp_1,bmse010369,32642,1,BMRB,lignin_cw_compound_3052,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C20H22O7/c1-5-26-20(22)18(12-13-9-10-14(21)17(11-13)25-4)27-19-15(23-2)7-6-8-16(19)24-3/h6-12,21H,5H2,1-4H3/b18-12-",,,,,,,,,,,,,no,yes,C20 H22 O7,374.38448,374.1365530609,394.2036498169,374.1365530609,394.2036498169,bmse010369.png,png,,,bmse010369.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010370,32656,1,BMRB,lignin_cw_compound_3053,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C18H20O6/c1-21-15-5-4-6-16(22-2)18(15)24-13(11-19)9-12-7-8-14(20)17(10-12)23-3/h4-10,19-20H,11H2,1-3H3/b13-9-",,,,,,,,,,,,,no,yes,C18 H20 O6,332.3478,332.1259883746,350.186375455,332.1259883746,350.186375455,bmse010370.png,png,,,bmse010370.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010371,32670,1,BMRB,lignin_cw_compound_3056,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C20H22O7/c1-5-26-20(22)18(27-15-9-7-6-8-14(15)23-2)12-13-10-16(24-3)19(21)17(11-13)25-4/h6-12,21H,5H2,1-4H3/b18-12-",,,,,,,,,,,,,no,yes,C20 H22 O7,374.38448,374.1365530609,394.2036498169,374.1365530609,394.2036498169,bmse010371.png,png,,,bmse010371.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010372,32684,1,BMRB,lignin_cw_compound_3058,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C30H26O9/c1-35-28-16-21(6-9-25(28)34)13-23(18-32)39-27-11-8-22(17-30(27)37-3)14-24(19-33)38-26-10-7-20(5-4-12-31)15-29(26)36-2/h4-19,34H,1-3H3/b5-4+,23-13-,24-14-",,,,,,,,,,,,,no,yes,C30 H26 O9,530.52204,530.1576824335,560.2583275675,530.1576824335,560.2583275675,bmse010372.png,png,,,bmse010372.mol,mol,,,,,,,,,,,,,,Trimers Containing Ferulic or Coumaric Acid,,
chem_comp,chem_comp_1,bmse010373,32698,1,BMRB,lignin_cw_compound_3059,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C20H18O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-11,15,19,23H,1-2H3/b4-3+/t15-,19+/m0/s1",,,,,,,,,,,,,no,yes,C20 H18 O6,354.35332,354.1103383104,374.1774350664,354.1103383104,374.1774350664,bmse010373.png,png,,,bmse010373.mol,mol,,,,,,,,,,,,,,b-5 Dimers,,
chem_comp,chem_comp_1,bmse010374,32712,1,BMRB,lignin_cw_compound_3061,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C18H18O6/c1-22-15-7-11(3-4-14(15)21)17-13(9-20)12-5-10(8-19)6-16(23-2)18(12)24-17/h3-8,13,17,20-21H,9H2,1-2H3/t13-,17+/m0/s1",,,,,,,,,,,,,no,yes,C18 H18 O6,330.33192,330.1103383104,348.1707253908,330.1103383104,348.1707253908,bmse010374.png,png,,,bmse010374.mol,mol,,,,,,,,,,,,,,b-5 Dimers,,
chem_comp,chem_comp_1,bmse010375,32726,1,BMRB,lignin_cw_compound_3062,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C26H24O9/c1-31-20-10-16(4-5-19(20)30)24-23(13-29)34-25-17(6-14(11-27)8-21(25)32-2)18-7-15(12-28)9-22(33-3)26(18)35-24/h4-12,23-24,29-30H,13H2,1-3H3/t23-,24+/m0/s1",,,,,,,,,,,,,no,yes,C26 H24 O9,480.46336,480.1420323693,506.2292581521,480.1420323693,506.2292581521,bmse010375.png,png,,,bmse010375.mol,mol,,,,,,,,,,,,,,Trimers,,
chem_comp,chem_comp_1,bmse010376,32740,1,BMRB,Simulanol,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C21H24O7/c1-25-16-9-13(10-17(26-2)19(16)24)20-15(11-23)14-7-12(5-4-6-22)8-18(27-3)21(14)28-20/h4-5,7-10,15,20,22-24H,6,11H2,1-3H3/b5-4+/t15-,20+/m0/s1",,,,,,,,,,,,,no,yes,C21 H24 O7,388.41106,388.1522031251,409.2226547189,388.1522031251,409.2226547189,bmse010376.png,png,,,bmse010376.mol,mol,,,,,,,,,,,,,,b-5 Dimers,,
chem_comp,chem_comp_1,bmse010377,32754,1,BMRB,buddlenol E,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C31H36O11/c1-36-23-9-16(5-7-21(23)33)28(35)27(13-32)42-31-25(38-3)11-18(12-26(31)39-4)30-20-15-40-29(19(20)14-41-30)17-6-8-22(34)24(10-17)37-2/h5-12,19-20,27-30,32-35H,13-15H2,1-4H3/t19-,20-,27+,28+,29-,30-/m1/s1",,,,,,,,,,,,,no,yes,C31 H36 O11,584.61094,584.2257619987,615.3297619705,584.2257619987,615.3297619705,bmse010377.png,png,,,bmse010377.mol,mol,,,,,,,,,,,,,,Trimers,,
chem_comp,chem_comp_1,bmse010378,32768,1,BMRB,buddlenol A,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C31H34O11/c1-37-23-12-18(7-8-22(23)35)28(36)27(16-34)41-31-25(39-3)13-19(14-26(31)40-4)29-21(15-33)20-10-17(6-5-9-32)11-24(38-2)30(20)42-29/h5-14,21,27-29,33-36H,15-16H2,1-4H3/b6-5+/t21-,27-,28-,29+/m0/s1",,,,,,,,,,,,,no,yes,C31 H34 O11,582.59506,582.2101119345,613.3141119063,582.2101119345,613.3141119063,bmse010378.png,png,,,bmse010378.mol,mol,,,,,,,,,,,,,,Trimers,,
chem_comp,chem_comp_1,bmse010379,32782,1,BMRB,SP-(8-8)-S,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C29H32O11/c1-35-21-9-16(10-22(36-2)26(21)32)25(31)19-13-39-28(17-11-23(37-3)27(33)24(12-17)38-4)20(19)14-40-29(34)15-5-7-18(30)8-6-15/h5-12,19-20,25,28,30-33H,13-14H2,1-4H3/t19-,20+,25-,28-/m0/s1",,,,,,,,,,,,,no,yes,C29 H32 O11,556.55778,556.1944618703,585.2917521665,556.1944618703,585.2917521665,bmse010379.png,png,,,bmse010379.mol,mol,,,,,,,,,,,,,,"More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid",,
chem_comp,chem_comp_1,bmse010380,32796,1,BMRB,G-(8-O-4)-S,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C21H26O8/c1-26-16-11-14(6-7-15(16)24)20(25)19(12-23)29-21-17(27-2)9-13(5-4-8-22)10-18(21)28-3/h4-7,9-11,19-20,22-25H,8,12H2,1-3H3/b5-4+",,,,,,,,,,,,,no,yes,C21 H26 O8,406.42634,406.1627678114,427.2332194052,406.1627678114,427.2332194052,bmse010380.png,png,,,bmse010380.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010381,32810,1,BMRB,lignin_cw_compound_3068,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C20H20O7/c1-24-15-10-13(5-6-14(15)23)19-18(11-22)27-20-16(25-2)8-12(4-3-7-21)9-17(20)26-19/h3-10,18-19,22-23H,11H2,1-2H3/b4-3+",,,,,,,,,,,,,no,yes,C20 H22 O7,374.38448,374.1365530609,394.2036498169,374.1365530609,394.2036498169,standards/lignin_cw_compound_3068/lit/jr_3068.png,png,,,standards/lignin_cw_compound_3068/lit/jr_3068.mol,MDL,,,,,,,,,,,,,,"5-Hyroxyconiferyl alcohol b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010382,32824,1,BMRB,lignin_cw_compound_3069,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C20H20O7/c1-24-15-10-13(5-6-14(15)23)19-18(11-22)27-20-16(25-2)8-12(4-3-7-21)9-17(20)26-19/h3-10,18-19,22-23H,11H2,1-2H3/b4-3+",,,,,,,,,,,,,no,yes,C20 H20 O7,372.3686,372.1209029967,392.1879997527,372.1209029967,392.1879997527,bmse010382.png,png,,,bmse010382.mol,MDL,,,,,,,,,,,,,,"5-Hyroxyconiferyl alcohol b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010383,32838,1,BMRB,lignin_cw_compound_3070,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C22H24O8/c1-4-28-20(25)8-5-13-9-17(27-3)22-18(10-13)29-21(19(12-23)30-22)14-6-7-15(24)16(11-14)26-2/h5-11,19,21,23-24H,4,12H2,1-3H3/b8-5+",,,,,,,,,,,,,no,yes,C22 H24 O8,416.42116,416.1471177472,438.2209241788,416.1471177472,438.2209241788,bmse010383.png,png,,,bmse010383.mol,MDL,,,,,,,,,,,,,,"5-Hyroxyconiferyl alcohol b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010384,32852,1,BMRB,lignin_cw_compound_3071,non-polymer,,,,,,,,,,,,,,,,"InChI=1S/C23H26O9/c1-14(25)31-13-21(22(27)16-7-8-17(26)18(12-16)28-2)32-23-19(29-3)10-15(6-5-9-24)11-20(23)30-4/h5-12,21-22,26-27H,13H2,1-4H3/b6-5+/t21-,22-/m1/s1",,,,,,,,,,,,,no,yes,C23 H26 O9,446.44714,446.1576824335,469.2348437029,446.1576824335,469.2348437029,bmse010384.png,png,,,bmse010384.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010385,32866,1,BMRB,lignin_cw_compound_3,non-polymer,bmse010385,,,,,,,,,,,,,,,"InChI=1/C22H26O8/c1-14(23)28-13-21(30-19-9-7-6-8-17(19)25-3)22(29-15(2)24)16-10-11-18(26-4)20(12-16)27-5/h6-12,21-22H,13H2,1-5H3",,,,,,,,,,,,,no,yes,C22 H26 O8,418.43704,418.1627678114,440.236574243,418.1627678114,440.236574243,bmse010385.png,png,,,bmse010385.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010386,32886,1,BMRB,lignin_cw_compound_21,non-polymer,bmse010386,,,,,,,,,,,,,,,"InChI=1/C19H22O8/c1-23-12-6-5-7-13(24-2)19(12)27-16(10-20)17(21)11-8-14(25-3)18(22)15(9-11)26-4/h5-9,16,20,22H,10H2,1-4H3",,,,,,,,,,,,,no,yes,C18 H20 O7,348.3472,348.1209029967,366.1812900771,348.1209029967,366.1812900771,bmse010386.png,png,,,bmse010386.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain, a-C=O",,
chem_comp,chem_comp_1,bmse010387,32906,1,BMRB,lignin_cw_compound_31,non-polymer,bmse010387,,,,,,,,,,,,,,,"InChI=1S/C19H24O6/c1-12(21)13-4-7-15(8-5-13)25-18(11-20)19(22)14-6-9-16(23-2)17(10-14)24-3/h4-10,12,18-22H,11H2,1-3H3/t12-,18-,19-/m0/s1",,,,,,,,,,,,,no,yes,C19 H24 O6,348.39026,348.157288503,367.2210304212,348.157288503,367.2210304212,bmse010387.png,png,,,bmse010387.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010388,32926,1,BMRB,lignin_cw_compound_32,non-polymer,bmse010388,,,,,,,,,,,,,,,"InChI=1S/C25H30O9/c1-15(32-17(3)27)19-7-10-21(11-8-19)34-24(14-31-16(2)26)25(33-18(4)28)20-9-12-22(29-5)23(13-20)30-6/h7-13,15,24-25H,14H2,1-6H3/t15-,24+,25+/m1/s1",,,,,,,,,,,,,no,yes,C25 H30 O9,474.5003,474.1889825619,499.2728535069,474.1889825619,499.2728535069,bmse010388.png,png,,,bmse010388.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010389,32946,1,BMRB,lignin_cw_compound_33,non-polymer,bmse010389,,,,,,,,,,,,,,,"InChI=1S/C26H32O10/c1-15(34-17(3)28)19-8-11-22(24(12-19)32-7)36-25(14-33-16(2)27)26(35-18(4)29)20-9-10-21(30-5)23(13-20)31-6/h8-13,15,25-26H,14H2,1-7H3/t15-,25-,26-/m0/s1",,,,,,,,,,,,,no,yes,C26 H32 O10,504.52628,504.1995472482,530.286773031,504.1995472482,530.286773031,bmse010389.png,png,,,bmse010389.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010390,32966,1,BMRB,lignin_cw_compound_34,non-polymer,bmse010390,,,,,,,,,,,,,,,"InChI=1/C20H26O7/c1-12(22)13-5-8-16(18(9-13)26-4)27-19(11-21)20(23)14-6-7-15(24-2)17(10-14)25-3/h5-10,12,19-23H,11H2,1-4H3",,,,,,,,,,,,,no,yes,C20 H26 O7,378.41624,378.1678531893,398.2349499453,378.1678531893,398.2349499453,bmse010390.png,png,,,bmse010390.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010395,32986,1,BMRB,4-hydroxybenzoic acid,non-polymer,bmse010395,,,,,,,,,,,,,,,"InChI=1/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/f/h9H",,,,,,,,,,,,,no,yes,C7 H6 O2,122.12134,122.0367794368,129.0602633014,122.0367794368,129.0602633014,bmse010395.png,png,,,bmse010395.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010396,33003,1,BMRB,methyl (4-methoxy)cinnamate,non-polymer,bmse010396,,,,,,,,,,,,,,,"InChI=1/C11H12O3/c1-13-10-6-3-9(4-7-10)5-8-11(12)14-2/h3-8H,1-2H3/b8-5+",,,,,,,,,,,,,no,yes,C10 H10 O3,178.1846,178.0629941873,188.0965425653,178.0629941873,188.0965425653,bmse010396.png,png,,,bmse010396.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010420,33023,1,BMRB,Coniferin,non-polymer,bmse010420,,,,,,,,,,,,,,,"InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1",,,,,,,,,,,,,no,yes,C16 H22 O8,342.34108,342.131467683,358.1851450878,342.131467683,358.1851450878,bmse010420.png,png,,,bmse010420.mol,mol,,,,,,,,,,,,,,Misc. Compounds,,
chem_comp,chem_comp_1,bmst000074,34856,1,PubChem,sodium fumarate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+/f/h5,7H",,,,,,,,,,,,,no,no,C4 H4 O4,116.0721600000,116.010958617,120.024377968,116.010958617,120.024377968,bmst000074.png,png,,,bmst000074.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse010421,33037,1,BMRB,Syringin,non-polymer,bmse010421,,,,,,,,,,,,,,,"InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1",,,,,,,,,,,,,no,yes,C17 H24 O9,372.36706,372.1420323693,389.1990646119,372.1420323693,389.1990646119,bmse010421.png,png,,,bmse010421.mol,mol,,,,,,,,,,,,,,Misc. Compounds,,
chem_comp,chem_comp_1,bmse010422,33051,1,BMRB,"alpha,beta Xylose Acetate",non-polymer,bmse010422,,,,,,,,,,,,,,,"InChI=1S/C13H18O9/c1-6(14)19-10-5-18-13(22-9(4)17)12(21-8(3)16)11(10)20-7(2)15/h10-13H,5H2,1-4H3/t10-,11+,12-,13+/m1/s1",,,,,,,,,,,,,no,yes,C13 H18 O9,318.27662,318.0950821767,331.1386950681,318.0950821767,331.1386950681,bmse010422.png,png,,,bmse010422.mol,mol,,,,,,,,,,,,,,Misc. Compounds,,
chem_comp,chem_comp_1,bmse010423,33071,1,BMRB,lignin_cw_compound_131,non-polymer,bmse010423,,,,,,,,,,,,,,,"InChI=1S/C19H24O7/c1-11(21)12-5-7-15(17(8-12)25-3)26-18(10-20)19(23)13-4-6-14(22)16(9-13)24-2/h4-9,11,18-23H,10H2,1-3H3/t11-,18+,19+/m0/s1",,,,,,,,,,,,,no,yes,C19 H24 O7,364.38966,364.1522031251,383.2159450433,364.1522031251,383.2159450433,bmse010423.png,png,,,bmse010423.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010424,33091,1,BMRB,lignin_cw_compound_133,non-polymer,bmse010424,,,,,,,,,,,,,,,"InChI=1/C18H22O6/c1-11(20)12-3-6-14(7-4-12)24-17(10-19)18(22)13-5-8-15(21)16(9-13)23-2/h3-9,11,17-22H,10H2,1-2H3",,,,,,,,,,,,,no,yes,C18 H22 O6,334.36368,334.1416384388,352.2020255192,334.1416384388,352.2020255192,bmse010424.png,png,,,bmse010424.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010425,33111,1,BMRB,lignin_cw_compound_137,non-polymer,bmse010425,,,,,,,,,,,,,,,"InChI=1S/C26H30O10/c1-15(33-17(3)28)20-7-10-22(11-8-20)36-25(14-32-16(2)27)26(35-19(5)30)21-9-12-23(34-18(4)29)24(13-21)31-6/h7-13,15,25-26H,14H2,1-6H3/t15-,25+,26+/m1/s1",,,,,,,,,,,,,no,yes,C26 H30 O10,502.5104,502.183897184,528.2711229668,502.183897184,528.2711229668,bmse010425.png,png,,,bmse010425.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010426,33131,1,BMRB,G-beta-S5,non-polymer,bmse010426,,,,,,,,,,,,,,,"InChI=1/C28H34O12/c1-15(37-17(3)30)21-12-24(34-7)28(25(13-21)35-8)40-26(14-36-16(2)29)27(39-19(5)32)20-9-10-22(38-18(4)31)23(11-20)33-6/h9-13,15,26-27H,14H2,1-8H3",,,,,,,,,,,,,no,yes,C29 H36 O11,560.58954,560.2257619987,589.3230522949,560.2257619987,589.3230522949,bmse010426.png,png,,,bmse010426.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010427,33151,1,BMRB,lignin_cw_compound_140,non-polymer,bmse010427,,,,,,,,,,,,,,,"InChI=1S/C27H32O11/c1-15(35-17(3)29)20-8-10-23(24(12-20)32-6)38-26(14-34-16(2)28)27(37-19(5)31)21-9-11-22(36-18(4)30)25(13-21)33-7/h8-13,15,26-27H,14H2,1-7H3/t15-,26-,27-/m0/s1",,,,,,,,,,,,,no,yes,C27 H32 O11,532.53638,532.1944618703,559.2850424909,532.1944618703,559.2850424909,bmse010427.png,png,,,bmse010427.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010428,33171,1,BMRB,p-Gluco cinnamyl alcohol,non-polymer,bmse010428,,,,,,,,,,,,,,,"InChI=1S/C15H20O7/c16-7-1-2-9-3-5-10(6-4-9)21-15-14(20)13(19)12(18)11(8-17)22-15/h1-6,11-20H,7-8H2/b2-1+/t11-,12-,13+,14-,15-/m1/s1",,,,,,,,,,,,,no,yes,C15 H20 O7,312.3151,312.1209029967,327.1712255637,312.1209029967,327.1712255637,bmse010428.png,png,,,bmse010428.mol,mol,,,,,,,,,,,,,,Misc. Compounds,,
chem_comp,chem_comp_1,bmse010430,33185,1,BMRB,lignin_cw_compound_172,non-polymer,bmse010430,,,,,,,,,,,,,,,"InChI=1S/C25H28O10/c1-14(26)32-13-20(18-7-9-21(33-15(2)27)23(11-18)30-5)25(35-17(4)29)19-8-10-22(34-16(3)28)24(12-19)31-6/h7-12,20,25H,13H2,1-6H3/t20-,25+/m1/s1",,,,,,,,,,,,,no,yes,C25 H28 O10,488.48382,488.1682471198,513.2521180648,488.1682471198,513.2521180648,bmse010430.png,png,,,bmse010430.mol,mol,,,,,,,,,,,,,,b-1 Dimers,,
chem_comp,chem_comp_1,bmse010432,33205,1,BMRB,G-b-G-AcO,non-polymer,bmse010432,,,,,,,,,,,,,,,"InChI=1S/C24H28O9/c1-14-7-9-20(21(11-14)28-5)33-23(13-30-15(2)25)24(32-17(4)27)18-8-10-19(31-16(3)26)22(12-18)29-6/h7-12,23-24H,13H2,1-6H3/t23-,24-/m0/s1",,,,,,,,,,,,,no,yes,C24 H28 O9,460.47372,460.1733324977,484.2538486049,460.1733324977,484.2538486049,bmse010432.png,png,,,bmse010432.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010433,33225,1,BMRB,S-b-S-AcO,non-polymer,bmse010433,,,,,,,,,,,,,,,"InChI=1S/C26H32O11/c1-14-9-19(30-5)26(20(10-14)31-6)37-23(13-34-15(2)27)24(35-16(3)28)18-11-21(32-7)25(36-17(4)29)22(12-18)33-8/h9-12,23-24H,13H2,1-8H3/t23-,24-/m1/s1",,,,,,,,,,,,,no,yes,C26 H32 O11,520.52568,520.1944618703,546.2816876531,520.1944618703,546.2816876531,bmse010433.png,png,,,bmse010433.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010434,33245,1,BMRB,G-b-G-b1-G,non-polymer,bmse010434,,,,,,,,,,,,,,,"InChI=1S/C39H44O16/c1-21(40)49-19-30(27-10-13-31(51-23(3)42)34(16-27)46-7)38(53-25(5)44)28-11-15-33(36(17-28)48-9)55-37(20-50-22(2)41)39(54-26(6)45)29-12-14-32(52-24(4)43)35(18-29)47-8/h10-18,30,37-39H,19-20H2,1-9H3/t30-,37-,38+,39-/m0/s1",,,,,,,,,,,,,no,yes,C39 H44 O16,768.75706,768.262935366,807.3937740402,768.262935366,807.3937740402,bmse010434.png,png,,,bmse010434.mol,mol,,,,,,,,,,,,,,Trimers,,
chem_comp,chem_comp_1,bmse010435,33265,1,BMRB,H-b-G-AcO,non-polymer,bmse010435,,,,,,,,,,,,,,,"InChI=1S/C23H26O8/c1-14-6-11-20(21(12-14)27-5)31-22(13-28-15(2)24)23(30-17(4)26)18-7-9-19(10-8-18)29-16(3)25/h6-12,22-23H,13H2,1-5H3/t22-,23-/m0/s1",,,,,,,,,,,,,no,yes,C23 H26 O8,430.44774,430.1627678114,453.2399290808,430.1627678114,453.2399290808,bmse010435.png,png,,,bmse010435.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010436,33285,1,BMRB,lignin_cw_compound_240,non-polymer,bmse010436,,,,,,,,,,,,,,,"InChI=1S/C18H22O9/c1-10(19)24-9-17(26-12(3)21)18(27-13(4)22)14-6-7-15(25-11(2)20)16(8-14)23-5/h6-8,17-18H,9H2,1-5H3/t17-,18+/m1/s1",,,,,,,,,,,,,no,yes,C18 H22 O9,382.36188,382.1263823051,400.1867693855,382.1263823051,400.1867693855,bmse010436.png,png,,,bmse010436.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010437,33305,1,BMRB,H-b-G-OH,non-polymer,bmse010437,,,,,,,,,,,,,,,"InChI=1S/C17H20O5/c1-11-3-8-14(15(9-11)21-2)22-16(10-18)17(20)12-4-6-13(19)7-5-12/h3-9,16-20H,10H2,1-2H3/t16-,17-/m0/s1",,,,,,,,,,,,,no,yes,C17 H20 O5,304.3377,304.1310737525,321.1881059951,304.1310737525,321.1881059951,bmse010437.png,png,,,bmse010437.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010438,33325,1,BMRB,G-b-S-OH,non-polymer,bmse010438,,,,,,,,,,,,,,,"InChI=1/C19H24O7/c1-11-7-15(24-3)19(16(8-11)25-4)26-17(10-20)18(22)12-5-6-13(21)14(9-12)23-2/h5-9,17-18,20-22H,10H2,1-4H3",,,,,,,,,,,,,no,yes,C H O,15.9994,15.9949146221,15.9949146221,15.9949146221,15.9949146221,bmse010438.png,png,,,bmse010438.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010439,33345,1,BMRB,S-b-S-OH,non-polymer,bmse010439,,,,,,,,,,,,,,,"InChI=1S/C20H26O8/c1-11-6-15(26-4)20(16(7-11)27-5)28-17(10-21)18(22)12-8-13(24-2)19(23)14(9-12)25-3/h6-9,17-18,21-23H,10H2,1-5H3/t17-,18-/m1/s1",,,,,,,,,,,,,no,yes,C20 H26 O8,394.41564,394.1627678114,414.2298645674,394.1627678114,414.2298645674,bmse010439.png,png,,,bmse010439.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010440,33365,1,BMRB,G-b-H,non-polymer,bmse010440,,,,,,,,,,,,,,,"InChI=1S/C17H20O5/c1-11-3-6-13(7-4-11)22-16(10-18)17(20)12-5-8-14(19)15(9-12)21-2/h3-9,16-20H,10H2,1-2H3/t16-,17-/m0/s1",,,,,,,,,,,,,no,yes,C17 H20 O5,304.3377,304.1310737525,321.1881059951,304.1310737525,321.1881059951,bmse010440.png,png,,,bmse010440.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010441,33385,1,BMRB,G-b-G-OH,non-polymer,bmse010441,,,,,,,,,,,,,,,"InChI=1S/C18H22O6/c1-11-4-7-14(16(8-11)23-3)24-17(10-19)18(21)12-5-6-13(20)15(9-12)22-2/h4-9,17-21H,10H2,1-3H3/t17-,18-/m0/s1",,,,,,,,,,,,,no,yes,C18 H22 O6,334.36368,334.1416384388,352.2020255192,334.1416384388,352.2020255192,bmse010441.png,png,,,bmse010441.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010442,33405,1,BMRB,H-b-S-OH,non-polymer,bmse010442,,,,,,,,,,,,,,,"InChI=1S/C18H22O6/c1-11-8-14(22-2)18(15(9-11)23-3)24-16(10-19)17(21)12-4-6-13(20)7-5-12/h4-9,16-17,19-21H,10H2,1-3H3/t16-,17-/m1/s1",,,,,,,,,,,,,no,yes,C18 H22 O6,334.36368,334.1416384388,352.2020255192,334.1416384388,352.2020255192,bmse010442.png,png,,,bmse010442.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010443,33425,1,BMRB,lignin_cw_compound_252,non-polymer,bmse010443,,,,,,,,,,,,,,,"InChI=1S/C17H18O3/c1-19-17-12-14(8-5-11-18)9-10-16(17)20-13-15-6-3-2-4-7-15/h2-10,12,18H,11,13H2,1H3/b8-5+",,,,,,,,,,,,,no,yes,C17 H18 O3,270.32302,270.1255944441,287.1826266867,270.1255944441,287.1826266867,bmse010443.png,png,,,bmse010443.mol,mol,,,,,,,,,,,,,,Misc. Compounds,,
chem_comp,chem_comp_1,bmse010444,33439,1,BMRB,lignin_cw_compound_254,non-polymer,bmse010444,,,,,,,,,,,,,,,"InChI=1S/C26H24O6/c1-19(27)32-23-13-11-22(12-14-23)26(28)30-16-6-9-20-10-15-24(25(17-20)29-2)31-18-21-7-4-3-5-8-21/h3-15,17H,16,18H2,1-2H3/b9-6+",,,,,,,,,,,,,no,yes,C26 H24 O6,432.46516,432.157288503,458.2445142858,432.157288503,458.2445142858,bmse010444.png,png,,,bmse010444.mol,mol,,,,,,,,,,,,,,Misc. Compounds,,
chem_comp,chem_comp_1,bmse010445,33453,1,BMRB,dihydrodiconiferyl alcohol,non-polymer,bmse010445,,,,,,,,,,,,,,,"InChI=1S/C20H26O6/c1-25-17-11-13(5-3-7-21)9-15(19(17)23)16-10-14(6-4-8-22)12-18(26-2)20(16)24/h9-12,21-24H,3-8H2,1-2H3",,,,,,,,,,,,,no,yes,C20 H26 O6,362.41684,362.1729385672,382.2400353232,362.1729385672,382.2400353232,bmse010445.png,png,,,bmse010445.mol,mol,,,,,,,,,,,,,,5-5 Dimers,,
chem_comp,chem_comp_1,bmse010446,33473,1,BMRB,lignin_cw_compound_262,non-polymer,bmse010446,,,,,,,,,,,,,,,"InChI=1/C30H34O13/c1-15(31)38-13-23-22-10-21(29(42-19(5)35)27(41-18(4)34)14-39-16(2)32)12-26(37-7)30(22)43-28(23)20-8-9-24(40-17(3)33)25(11-20)36-6/h8-12,23,27-29H,13-14H2,1-7H3",,,,,,,,,,,,,no,yes,C31 H36 O13,616.60974,616.2155912429,647.3195912147,616.2155912429,647.3195912147,bmse010446.png,png,,,bmse010446.mol,mol,,,,,,,,,,,,,,b-5 Dimers,,
chem_comp,chem_comp_1,bmse010447,33490,1,BMRB,lignin_cw_compound_263,non-polymer,bmse010447,,,,,,,,,,,,,,,"InChI=1S/C38H42O14/c1-20(39)46-19-35(38(51-23(4)42)26-10-12-30(50-22(3)41)33(16-26)44-6)52-31-13-9-25(15-34(31)45-7)37-28-18-47-36(27(28)17-48-37)24-8-11-29(49-21(2)40)32(14-24)43-5/h8-16,27-28,35-38H,17-19H2,1-7H3/t27-,28-,35+,36-,37-,38+/m1/s1",,,,,,,,,,,,,no,yes,C38 H42 O14,722.73168,722.2574560576,760.384939894,722.2574560576,760.384939894,bmse010447.png,png,,,bmse010447.mol,mol,,,,,,,,,,,,,,Trimers,,
chem_comp,chem_comp_1,bmse010448,33504,1,BMRB,lignin_cw_compound_272,non-polymer,bmse010448,,,,,,,,,,,,,,,"InChI=1S/C19H24O10/c1-10(20)26-9-17(27-11(2)21)18(28-12(3)22)14-7-15(24-5)19(29-13(4)23)16(8-14)25-6/h7-8,17-18H,9H2,1-6H3/t17-,18+/m0/s1",,,,,,,,,,,,,no,yes,C19 H24 O10,412.38786,412.1369469914,431.2006889096,412.1369469914,431.2006889096,bmse010448.png,png,,,bmse010448.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010449,33524,1,BMRB,dibenzodioxicin,non-polymer,bmse010449,,,,,,,,,,,,,,,"InChI=1/C30H36O9/c1-6-21(32)17-10-19-20-11-18(22(33)7-2)14-26(37-5)30(20)39-28(16-8-9-23(34)24(12-16)35-3)27(15-31)38-29(19)25(13-17)36-4/h8-14,21-22,27-28,31-34H,6-7,15H2,1-5H3",,,,,,,,,,,,,no,yes,C39 H44 O16,768.75706,768.262935366,807.3937740402,768.262935366,807.3937740402,bmse010449.png,png,,,bmse010449.mol,mol,,,,,,,,,,,,,,Trimers,,
chem_comp,chem_comp_1,bmse010450,33544,1,BMRB,lignin_cw_compound_278,non-polymer,bmse010450,,,,,,,,,,,,,,,"InChI=1S/C38H44O13/c1-10-29(47-21(4)40)25-14-27-28-15-26(30(11-2)48-22(5)41)18-34(45-9)38(28)51-36(24-12-13-31(49-23(6)42)32(16-24)43-7)35(19-46-20(3)39)50-37(27)33(17-25)44-8/h12-18,29-30,35-36H,10-11,19H2,1-9H3/t29-,30+,35-,36+/m0/s1",,,,,,,,,,,,,no,yes,C38 H44 O13,708.74816,708.2781914997,746.4056753361,708.2781914997,746.4056753361,bmse010450.png,png,,,bmse010450.mol,mol,,,,,,,,,,,,,,Trimers,,
chem_comp,chem_comp_1,bmse010451,33564,1,BMRB,lignin_cw_compound_293,non-polymer,bmse010451,,,,,,,,,,,,,,,"InChI=1S/C10H14O4/c1-6(11)10(13)7-3-4-8(12)9(5-7)14-2/h3-6,10-13H,1-2H3/t6-,10-/m0/s1",,,,,,,,,,,,,no,yes,C10 H14 O4,198.21576,198.0892089378,208.1227573158,198.0892089378,208.1227573158,bmse010451.png,png,,,bmse010451.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010452,33584,1,BMRB,Veratryl_alcohol_methyl_ether,non-polymer,bmse010452,,,,,,,,,,,,,,,"InChI=1S/C10H14O3/c1-11-7-8-4-5-9(12-2)10(6-8)13-3/h4-6H,7H2,1-3H3",,,,,,,,,,,,,no,yes,C10 H14 O3,182.21636,182.0942943157,192.1278426937,182.0942943157,192.1278426937,bmse010452.png,png,,,bmse010452.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010453,33604,1,BMRB,3-Methoxy-4-hydroxy stilbene carboxylic acid,non-polymer,bmse010453,,,,,,,,,,,,,,,"InChI=1S/C16H14O4/c1-20-15-10-11(7-8-14(15)17)9-13(16(18)19)12-5-3-2-4-6-12/h2-10,17H,1H3,(H,18,19)/b13-9-",,,,,,,,,,,,,no,yes,C16 H14 O4,270.27996,270.0892089378,286.1428863426,270.0892089378,286.1428863426,bmse010453.png,png,,,bmse010453.mol,mol,,,,,,,,,,,,,,Misc. Compounds,,
chem_comp,chem_comp_1,bmse010454,33624,1,BMRB,lignin_cw_compound_299,non-polymer,bmse010454,,,,,,,,,,,,,,,"InChI=1S/C38H46O13/c1-10-12-26-13-15-31(32(17-26)43-7)50-35-20-28(29(11-2)47-23(4)40)19-34(45-9)38(35)51-36(21-46-22(3)39)37(49-25(6)42)27-14-16-30(48-24(5)41)33(18-27)44-8/h13-20,29,36-37H,10-12,21H2,1-9H3",,,,,,,,,,,,,no,yes,C38 H46 O13,710.76404,710.2938415639,748.4213254003,710.2938415639,748.4213254003,bmse010454.png,png,,,bmse010454.mol,mol,,,,,,,,,,,,,,Trimers,,
chem_comp,chem_comp_1,bmse010455,33644,1,BMRB,5_O_4_diacetovanillone,non-polymer,bmse010455,,,,,,,,,,,,,,,"InChI=1S/C18H18O6/c1-10(19)12-5-6-14(15(7-12)22-3)24-17-9-13(11(2)20)8-16(23-4)18(17)21/h5-9,21H,1-4H3",,,,,,,,,,,,,no,yes,C18 H18 O6,330.33192,330.1103383104,348.1707253908,330.1103383104,348.1707253908,bmse010455.png,png,,,bmse010455.mol,mol,,,,,,,,,,,,,,5-O-4 Dimers,,
chem_comp,chem_comp_1,bmse010456,33664,1,BMRB,guaiacyl_chalcone,non-polymer,bmse010456,,,,,,,,,,,,,,,"InChI=1S/C17H18O5/c1-21-16-9-11(4-7-14(16)19)3-6-13(18)12-5-8-15(20)17(10-12)22-2/h3-10,13,18-20H,1-2H3/b6-3+",,,,,,,,,,,,,no,yes,C17 H18 O5,302.32182,302.1154236883,319.1724559309,302.1154236883,319.1724559309,bmse010456.png,png,,,bmse010456.mol,mol,,,,,,,,,,,,,,Misc. Compounds,,
chem_comp,chem_comp_1,bmse010457,33684,1,BMRB,345_trimethoxy_cinnamyl_alcohol,non-polymer,bmse010457,,,,,,,,,,,,,,,"InChI=1S/C12H16O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h4-5,7-8,13H,6H2,1-3H3/b5-4+",,,,,,,,,,,,,no,yes,C12 H16 O4,224.25304,224.104859002,236.1451170556,224.104859002,236.1451170556,bmse010457.png,png,,,bmse010457.mol,mol,,,,,,,,,,,,,,Monomers,,
chem_comp,chem_comp_1,bmse010458,33704,1,BMRB,lignin_cw_compound_2004,non-polymer,bmse010458,,,,,,,,,,,,,,,"InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+/t15-,19+/m0/s1",,,,,,,,,,,,,no,yes,C20 H22 O6,358.38508,358.1416384388,378.2087351948,358.1416384388,378.2087351948,bmse010458.png,png,,,bmse010458.mol,mol,,,,,,,,,,,,,,b-5 Dimers,,
chem_comp,chem_comp_1,bmse010459,33724,1,BMRB,lignin_cw_compound_2007,non-polymer,bmse010459,,,,,,,,,,,,,,,"InChI=1S/C18H18O4/c1-21-17-11-13(7-9-15(17)19)5-3-4-6-14-8-10-16(20)18(12-14)22-2/h3-12,19-20H,1-2H3/b5-3+,6-4+",,,,,,,,,,,,,no,yes,C18 H18 O4,298.33312,298.1205090662,316.1808961466,298.1205090662,316.1808961466,bmse010459.png,png,,,bmse010459.mol,mol,,,,,,,,,,,,,,Misc. Compounds,,
chem_comp,chem_comp_1,bmse010460,33744,1,BMRB,coniferyl benzoate,non-polymer,bmse010460,,,,,,,,,,,,,,,"InChI=1S/C17H16O4/c1-20-16-12-13(9-10-15(16)18)6-5-11-21-17(19)14-7-3-2-4-8-14/h2-10,12,18H,11H2,1H3/b6-5+",,,,,,,,,,,,,no,yes,C17 H16 O4,284.30654,284.104859002,301.1618912446,284.104859002,301.1618912446,bmse010460.png,png,,,bmse010460.mol,mol,,,,,,,,,,,,,,Misc. Compounds,,
chem_comp,chem_comp_1,bmst000086,34886,1,PubChem,guanine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)/f/h7,9H,6H2",,,,,,,,,,,,,no,yes,C5 H5 N5 O,151.1261000000,151.049409809,156.066183998,156.034584275,156.066183998,bmst000086.png,png,,,bmst000086.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse010461,33764,1,BMRB,Guaiacylglycerol-B-coniferyl ether,non-polymer,bmse010461,,,,,,,,,,,,,,,"InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20-/m0/s1",,,,,,,,,,,,,no,yes,C20 H24 O7,376.40036,376.1522031251,396.2192998811,376.1522031251,396.2192998811,bmse010461.png,png,,,bmse010461.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010462,33784,1,BMRB,Guaiacylglycerol-B-coniferyl ether,non-polymer,bmse010462,,,,,,,,,,,,,,,"InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20-/m0/s1",,,,,,,,,,,,,no,yes,C20 H24 O7,376.40036,376.1522031251,396.2192998811,376.1522031251,396.2192998811,bmse010462.png,png,,,bmse010462.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010463,33804,1,BMRB,lignin_cw_compound_2017,non-polymer,bmse010463,,,,,,,,,,,,,,,"InChI=1/C41H46O12/c1-46-31-14-11-28(22-35(31)48-3)40(38(24-45)51-32-13-10-25(8-6-16-42)19-34(32)47-2)52-33-15-12-27(21-36(33)49-4)39-30(23-44)29-18-26(9-7-17-43)20-37(50-5)41(29)53-39/h6-15,18-22,30,38-40,42-45H,16-17,23-24H2,1-5H3/b8-6+,9-7+/t30-,38-,39+,40+/m0/s1",,,,,,,,,,,,,no,yes,C40 H44 O12,716.77016,716.2832768776,756.4174703896,716.2832768776,756.4174703896,bmse010463.png,png,,,bmse010463.mol,mol,,,,,,,,,,,,,,Tetramers,,
chem_comp,chem_comp_1,bmse010464,33821,1,BMRB,lignin_cw_compound_2019,non-polymer,bmse010464,,,,,,,,,,,,,,,"InChI=1S/C24H26O8/c1-5-31-21(26)12-9-16-8-11-19(29-3)23(27)22(16)17(24(28)32-6-2)13-15-7-10-18(25)20(14-15)30-4/h7-14,25,27H,5-6H2,1-4H3/b12-9+,17-13+",,,,,,,,,,,,,no,yes,C24 H26 O8,442.45844,442.1627678114,466.2432839186,442.1627678114,466.2432839186,bmse010464.png,png,,,bmse010464.mol,mol,,,,,,,,,,,,,,b-5 Dimers,,
chem_comp,chem_comp_1,bmse010465,33841,1,BMRB,lignin_cw_compound_2021,non-polymer,bmse010465,,,,,,,,,,,,,,,"InChI=1S/C20H20O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-10,15,19,22-23H,11H2,1-2H3/b4-3+/t15-,19+/m0/s1",,,,,,,,,,,,,no,yes,C20 H20 O6,356.3692,356.1259883746,376.1930851306,356.1259883746,376.1930851306,bmse010465.png,png,,,bmse010465.mol,mol,,,,,,,,,,,,,,b-5 Dimers,,
chem_comp,chem_comp_1,bmse010466,33855,1,BMRB,lignin_cw_compound_2023,non-polymer,bmse010466,,,,,,,,,,,,,,,"InChI=1/C50H54O17/c1-29(51)60-20-10-12-34-14-17-41(43(23-34)56-6)65-47(28-63-32(4)54)49(37-16-18-40(64-33(5)55)44(26-37)57-7)66-42-19-15-36(25-45(42)58-8)48-39(27-62-31(3)53)38-22-35(13-11-21-61-30(2)52)24-46(59-9)50(38)67-48/h10-19,22-26,39,47-49H,20-21,27-28H2,1-9H3/b12-10+,13-11+/t39-,47-,48+,49+/m0/s1",,,,,,,,,,,,,no,yes,C49 H52 O17,912.92698,912.3204502449,961.4848372971,912.3204502449,961.4848372971,bmse010466.png,png,,,bmse010466.mol,mol,,,,,,,,,,,,,,Tetramers,,
chem_comp,chem_comp_1,bmse010467,33875,1,BMRB,lignin_cw_compound_2024,non-polymer,bmse010467,,,,,,,,,,,,,,,"InChI=1/C49H54O16/c1-29(50)59-20-10-12-33-14-17-40(42(23-33)55-6)63-46(28-62-32(4)53)48(36-15-18-39(54-5)43(26-36)56-7)64-41-19-16-35(25-44(41)57-8)47-38(27-61-31(3)52)37-22-34(13-11-21-60-30(2)51)24-45(58-9)49(37)65-47/h10-19,22-26,38,46-48H,20-21,27-28H2,1-9H3/b12-10+,13-11+/t38-,46+,47+,48+/m0/s1",,,,,,,,,,,,,no,yes,C48 H52 O16,884.91688,884.3255356228,932.4865678372,884.3255356228,932.4865678372,bmse010467.png,png,,,bmse010467.mol,mol,,,,,,,,,,,,,,Tetramers,,
chem_comp,chem_comp_1,bmse010468,33895,1,BMRB,lignin_cw_compound_2025,non-polymer,bmse010468,,,,,,,,,,,,,,,"InChI=1/C42H48O12/c1-41-23-52-40(42(41,2)24-51-39(41)27-11-14-30(46)34(20-27)48-4)28-12-16-32(36(21-28)50-6)54-38(26-10-13-29(45)33(19-26)47-3)37(22-44)53-31-15-9-25(8-7-17-43)18-35(31)49-5/h7-16,18-21,37-40,43-46H,17,22-24H2,1-6H3/b8-7+/t37-,38+,39-,40-,41-,42-/m0/s1",,,,,,,,,,,,,no,yes,C42 H48 O12,744.82332,744.314577006,786.4554801936,744.314577006,786.4554801936,bmse010468.png,png,,,bmse010468.mol,mol,,,,,,,,,,,,,,Tetramers,,
chem_comp,chem_comp_1,bmse010469,33909,1,BMRB,lignin_cw_compound_2027,non-polymer,bmse010469,,,,,,,,,,,,,,,"InChI=1S/C20H20O7/c1-24-15-7-10(3-5-13(15)21)18-12-9-26-19(17(12)20(23)27-18)11-4-6-14(22)16(8-11)25-2/h3-8,12,17-19,21-22H,9H2,1-2H3/t12-,17+,18+,19-/m1/s1",,,,,,,,,,,,,no,yes,C20 H20 O7,372.3686,372.1209029967,392.1879997527,372.1209029967,392.1879997527,bmse010469.png,png,,,bmse010469.mol,mol,,,,,,,,,,,,,,b-b Dimers,,
chem_comp,chem_comp_1,bmse010470,33929,1,BMRB,lignin_cw_compound_2028,non-polymer,bmse010470,,,,,,,,,,,,,,,"InChI=1/C20H20O7/c1-24-15-7-10(3-5-13(15)21)18-12-9-26-19(17(12)20(23)27-18)11-4-6-14(22)16(8-11)25-2/h3-8,12,17-19,21-22H,9H2,1-2H3",,,,,,,,,,,,,no,yes,C20 H20 O7,372.3686,372.1209029967,392.1879997527,372.1209029967,392.1879997527,bmse010470.png,png,,,bmse010470.mol,mol,,,,,,,,,,,,,,b-b Dimers,,
chem_comp,chem_comp_1,bmse010471,33946,1,BMRB,lignin_cw_compound_2029,non-polymer,bmse010471,,,,,,,,,,,,,,,"InChI=1S/C20H20O7/c1-24-15-7-10(3-5-13(15)21)18-12-9-26-19(17(12)20(23)27-18)11-4-6-14(22)16(8-11)25-2/h3-8,12,17-19,21-22H,9H2,1-2H3/t12-,17+,18+,19-/m1/s1",,,,,,,,,,,,,no,yes,C20 H20 O7,372.3686,372.1209029967,392.1879997527,372.1209029967,392.1879997527,bmse010471.png,png,,,bmse010471.mol,mol,,,,,,,,,,,,,,b-b Dimers,,
chem_comp,chem_comp_1,bmse010472,33966,1,BMRB,lignin_cw_compound_2030,non-polymer,bmse010472,,,,,,,,,,,,,,,"InChI=1S/C24H24O9/c1-12(25)31-17-7-5-14(9-19(17)28-3)22-16-11-30-23(21(16)24(27)33-22)15-6-8-18(32-13(2)26)20(10-15)29-4/h5-10,16,21-23H,11H2,1-4H3/t16-,21+,22+,23-/m1/s1",,,,,,,,,,,,,no,yes,C24 H24 O9,456.44196,456.1420323693,480.2225484765,456.1420323693,480.2225484765,bmse010472.png,png,,,bmse010472.mol,mol,,,,,,,,,,,,,,b-b Dimers,,
chem_comp,chem_comp_1,bmse010473,33986,1,BMRB,lignin_cw_compound_2033,non-polymer,bmse010473,,,,,,,,,,,,,,,"InChI=1S/C20H18O8/c1-26-15-8-10(3-5-13(15)21)7-12-17(19(23)24)18(28-20(12)25)11-4-6-14(22)16(9-11)27-2/h3-9,17-18,21-22H,1-2H3,(H,23,24)/b12-7-/t17-,18+/m1/s1",,,,,,,,,,,,,no,yes,C20 H18 O8,386.35212,386.1001675546,406.1672643106,386.1001675546,406.1672643106,bmse010473.png,png,,,bmse010473.mol,mol,,,,,,,,,,,,,,b-b Dimers,,
chem_comp,chem_comp_1,bmse010474,34003,1,BMRB,lignin_cw_compound_2034,non-polymer,bmse010474,,,,,,,,,,,,,,,"InChI=1S/C21H20O8/c1-26-16-9-11(4-6-14(16)22)8-13-18(21(25)28-3)19(29-20(13)24)12-5-7-15(23)17(10-12)27-2/h4-10,18-19,22-23H,1-3H3/b13-8-/t18-,19+/m1/s1",,,,,,,,,,,,,no,yes,C21 H20 O8,400.3787,400.1158176188,421.1862692126,400.1158176188,421.1862692126,bmse010474.png,png,,,bmse010474.mol,mol,,,,,,,,,,,,,,b-b Dimers,,
chem_comp,chem_comp_1,bmse010475,34023,1,BMRB,lignin_cw_compound_2037,non-polymer,bmse010475,,,,,,,,,,,,,,,"InChI=1S/C20H22O7/c1-5-25-13(2)26-20-18(24-4)9-15(12-22)10-19(20)27-16-7-6-14(11-21)8-17(16)23-3/h6-13H,5H2,1-4H3/t13-/m1/s1",,,,,,,,,,,,,no,yes,C20 H22 O7,374.38448,374.1365530609,394.2036498169,374.1365530609,394.2036498169,bmse010475.png,png,,,bmse010475.mol,mol,,,,,,,,,,,,,,5-O-4 Dimers,,
chem_comp,chem_comp_1,bmse010476,34037,1,BMRB,lignin_cw_compound_2039,non-polymer,bmse010476,,,,,,,,,,,,,,,"InChI=1S/C16H16O6/c1-20-13-5-10(8-17)3-4-12(13)22-15-7-11(9-18)6-14(21-2)16(15)19/h3-7,9,17,19H,8H2,1-2H3",,,,,,,,,,,,,no,yes,C16 H16 O6,304.29464,304.0946882462,320.148365651,304.0946882462,320.148365651,bmse010476.png,png,,,bmse010476.mol,mol,,,,,,,,,,,,,,5-O-4 Dimers,,
chem_comp,chem_comp_1,bmse010477,34057,1,BMRB,lignin_cw_compound_2044,non-polymer,bmse010477,,,,,,,,,,,,,,,"InChI=1S/C22H24O8/c1-4-29-22(26)21(20(25)15-8-9-16(24)18(13-15)27-2)30-17-10-7-14(6-5-11-23)12-19(17)28-3/h5-13,20-21,24-25H,4H2,1-3H3/b6-5+/t20-,21+/m0/s1",,,,,,,,,,,,,no,yes,C22 H24 O8,416.42116,416.1471177472,438.2209241788,416.1471177472,438.2209241788,bmse010477.png,png,,,bmse010477.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmst000076,34866,1,PubChem,gluconic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1/f/h12H",,,,,,,,,,,,,no,no,C6 H12 O7,196.1552800000,196.05830274,202.078431767,196.05830274,202.078431767,bmst000076.png,png,,,bmst000076.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmse010478,34074,1,BMRB,lignin_cw_compound_2045,non-polymer,bmse010478,,,,,,,,,,,,,,,"InChI=1/C28H36O10/c1-6-33-18(3)37-21-12-10-20(17-24(21)32-5)26(29)27(28(30)34-7-2)38-22-11-8-19(16-23(22)31-4)9-13-25-35-14-15-36-25/h8-13,16-18,25-27,29H,6-7,14-15H2,1-5H3/b13-9+",,,,,,,,,,,,,no,yes,C28 H36 O10,532.57944,532.2308473766,560.324782835,532.2308473766,560.324782835,bmse010478.png,png,,,bmse010478.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010479,34088,1,BMRB,lignin_cw_compound_2046,non-polymer,bmse010479,,,,,,,,,,,,,,,"InChI=1/C28H36O10/c1-6-33-18(3)37-21-12-10-20(17-24(21)32-5)26(29)27(28(30)34-7-2)38-22-11-8-19(16-23(22)31-4)9-13-25-35-14-15-36-25/h8-13,16-18,25-27,29H,6-7,14-15H2,1-5H3/b13-9+",,,,,,,,,,,,,no,yes,C28 H36 O10,532.57944,532.2308473766,560.324782835,532.2308473766,560.324782835,bmse010479.png,png,,,bmse010479.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010480,34102,1,BMRB,lignin_cw_compound_2047,non-polymer,bmse010480,,,,,,,,,,,,,,,"InChI=1/C16H20O6/c1-3-19-15(17)11-22-13-6-4-12(10-14(13)18-2)5-7-16-20-8-9-21-16/h4-7,10,16H,3,8-9,11H2,1-2H3/b7-5+",,,,,,,,,,,,,no,yes,C16 H20 O6,308.3264,308.1259883746,324.1796657794,308.1259883746,324.1796657794,bmse010480.png,png,,,bmse010480.mol,mol,,,,,,,,,,,,,,Misc. Compounds,,
chem_comp,chem_comp_1,bmse010481,34116,1,BMRB,lignin_cw_compound_2048,non-polymer,bmse010481,,,,,,,,,,,,,,,"InChI=1/C12H16O4/c1-4-15-9(2)16-11-6-5-10(8-13)7-12(11)14-3/h5-9H,4H2,1-3H3",,,,,,,,,,,,,no,yes,C12 H16 O4,224.25304,224.104859002,236.1451170556,224.104859002,236.1451170556,bmse010481.png,png,,,bmse010481.mol,mol,,,,,,,,,,,,,,Misc. Compounds,,
chem_comp,chem_comp_1,bmse010483,34130,1,BMRB,lignin_cw_compound_2051,non-polymer,bmse010483,,,,,,,,,,,,,,,"InChI=1S/C21H24O6/c1-24-17-7-6-14(11-18(17)25-2)20-16(12-23)15-9-13(5-4-8-22)10-19(26-3)21(15)27-20/h4-7,9-11,16,20,22-23H,8,12H2,1-3H3/b5-4+/t16-,20+/m0/s1",,,,,,,,,,,,,no,yes,C21 H24 O6,372.41166,372.157288503,393.2277400968,372.157288503,393.2277400968,bmse010483.png,png,,,bmse010483.mol,mol,,,,,,,,,,,,,,b-5 Dimers,,
chem_comp,chem_comp_1,bmse010484,34144,1,BMRB,lignin_cw_compound_2054,non-polymer,bmse010484,,,,,,,,,,,,,,,"InChI=1S/C20H18O8/c1-27-15-7-4-12(5-8-17(22)23)18(19(15)24)13(20(25)26)9-11-3-6-14(21)16(10-11)28-2/h3-10,21,24H,1-2H3,(H,22,23)(H,25,26)/b8-5+,13-9+",,,,,,,,,,,,,no,yes,C20 H18 O8,386.35212,386.1001675546,406.1672643106,386.1001675546,406.1672643106,bmse010484.png,png,,,bmse010484.mol,mol,,,,,,,,,,,,,,b-5 Dimers,,
chem_comp,chem_comp_1,bmse010485,34161,1,BMRB,lignin_cw_compound_2055,non-polymer,bmse010485,,,,,,,,,,,,,,,"InChI=1S/C14H16O5/c1-3-18-14(16)10-19-12-7-6-11(5-4-8-15)9-13(12)17-2/h4-9H,3,10H2,1-2H3/b5-4+",,,,,,,,,,,,,no,yes,C14 H16 O5,264.27384,264.0997736241,278.1467413533,264.0997736241,278.1467413533,bmse010485.png,png,,,bmse010485.mol,mol,,,,,,,,,,,,,,Misc. Compounds,,
chem_comp,chem_comp_1,bmse010486,34175,1,BMRB,"5-5, Dehydrodiferulic Acid",non-polymer,bmse010486,,,,,,,,,,,,,,,"InChI=1S/C20H18O8/c1-27-15-9-11(3-5-17(21)22)7-13(19(15)25)14-8-12(4-6-18(23)24)10-16(28-2)20(14)26/h3-10,25-26H,1-2H3,(H,21,22)(H,23,24)/b5-3+,6-4+",,,,,,,,,,,,,no,yes,C20 H18 O8,386.35212,386.1001675546,406.1672643106,386.1001675546,406.1672643106,bmse010486.png,png,,,bmse010486.mol,mol,,,,,,,,,,,,,,5-5 Dimers,,
chem_comp,chem_comp_1,bmse010487,34192,1,BMRB,lignin_cw_compound_2059,non-polymer,bmse010487,,,,,,,,,,,,,,,"InChI=1S/C50H56O16/c1-29(51)59-21-11-12-33-13-17-39(41(22-33)55-7)65-45(26-60-30(2)52)46(34-14-18-37(63-31(3)53)42(23-34)56-8)66-40-20-16-36(25-44(40)58-10)48-50(6)28-61-47(49(50,5)27-62-48)35-15-19-38(64-32(4)54)43(24-35)57-9/h11-20,22-25,45-48H,21,26-28H2,1-10H3/b12-11+/t45-,46+,47-,48-,49-,50-/m0/s1",,,,,,,,,,,,,no,yes,C50 H56 O16,912.97004,912.3568357512,962.5245776412,912.3568357512,962.5245776412,bmse010487.png,png,,,bmse010487.mol,mol,,,,,,,,,,,,,,Tetramers,,
chem_comp,chem_comp_1,bmse010488,34212,1,BMRB,lignin_cw_compound_2060,non-polymer,bmse010488,,,,,,,,,,,,,,,"InChI=1S/C39H36O10/c1-44-33-19-13-28(23-34(33)45-2)37-32(24-48-36(43)21-11-26-8-16-30(41)17-9-26)31-18-12-27(38(46-3)39(31)49-37)5-4-22-47-35(42)20-10-25-6-14-29(40)15-7-25/h4-21,23,32,37,40-41H,22,24H2,1-3H3/b5-4+,20-10+,21-11+/t32-,37+/m1/s1",,,,,,,,,,,,,no,yes,C39 H36 O10,664.69714,664.2308473766,703.3616860508,664.2308473766,703.3616860508,bmse010488.png,png,,,bmse010488.mol,mol,,,,,,,,,,,,,,Tetramers,,
chem_comp,chem_comp_1,bmse010489,34232,1,BMRB,lignin_cw_compound_2061,non-polymer,bmse010489,,,,,,,,,,,,,,,"InChI=1S/C43H40O12/c1-27(44)53-33-16-8-29(9-17-33)12-22-39(46)51-24-6-7-31-14-20-35-36(26-52-40(47)23-13-30-10-18-34(19-11-30)54-28(2)45)41(55-43(35)42(31)50-5)32-15-21-37(48-3)38(25-32)49-4/h6-23,25,36,41H,24,26H2,1-5H3/b7-6+,22-12+,23-13+/t36-,41+/m1/s1",,,,,,,,,,,,,no,yes,C43 H40 O12,748.7705,748.2519767492,791.3962347746,748.2519767492,791.3962347746,bmse010489.png,png,,,bmse010489.mol,mol,,,,,,,,,,,,,,Tetramers,,
chem_comp,chem_comp_1,bmse010490,34252,1,BMRB,Isotaxiresinol,non-polymer,bmse010490,,,,,,,,,,,,,,,"InChI=1S/C29H32O11/c1-15(30)36-13-22-9-21-11-26(35-6)28(40-19(5)34)12-23(21)29(24(22)14-37-16(2)31)20-7-8-25(38-17(3)32)27(10-20)39-18(4)33/h7-8,10-12,22,24,29H,9,13-14H2,1-6H3/t22-,24-,29-/m0/s1",,,,,,,,,,,,,no,yes,C29 H32 O11,556.55778,556.1944618703,585.2917521665,556.1944618703,585.2917521665,bmse010490.png,png,,,bmse010490.mol,mol,,,,,,,,,,,,,,b-b Dimers,,
chem_comp,chem_comp_1,bmse010492,34266,1,BMRB,lignin_cw_compound_2075,non-polymer,bmse010492,,,,,,,,,,,,,,,"InChI=1S/C33H34O12/c1-20(34)42-25-14-11-23(12-15-25)13-16-31(37)41-19-30(45-27-10-8-7-9-26(27)38-4)32(43-21(2)35)24-17-28(39-5)33(44-22(3)36)29(18-24)40-6/h7-18,30,32H,19H2,1-6H3/b16-13+/t30-,32-/m1/s1",,,,,,,,,,,,,no,yes,C33 H34 O12,622.61586,622.2050265566,655.315736204,622.2050265566,655.315736204,bmse010492.png,png,,,bmse010492.mol,mol,,,,,,,,,,,,,,"More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid",,
chem_comp,chem_comp_1,bmse010493,34283,1,BMRB,lignin_cw_compound_2076,non-polymer,bmse010493,,,,,,,,,,,,,,,"InChI=1S/C27H28O9/c1-32-20-6-4-5-7-21(20)36-24(16-35-25(29)13-10-17-8-11-19(28)12-9-17)26(30)18-14-22(33-2)27(31)23(15-18)34-3/h4-15,24,26,28,30-31H,16H2,1-3H3/b13-10+/t24-,26-/m1/s1",,,,,,,,,,,,,no,yes,C27 H28 O9,496.50582,496.1733324977,523.2639131183,496.1733324977,523.2639131183,bmse010493.png,png,,,bmse010493.mol,mol,,,,,,,,,,,,,,"More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid",,
chem_comp,chem_comp_1,bmse010494,34303,1,BMRB,lignin_cw_compound_2077,non-polymer,bmse010494,,,,,,,,,,,,,,,"InChI=1S/C33H34O12/c1-20(34)42-25-14-11-23(12-15-25)13-16-31(37)41-19-30(45-27-10-8-7-9-26(27)38-4)32(43-21(2)35)24-17-28(39-5)33(44-22(3)36)29(18-24)40-6/h7-18,30,32H,19H2,1-6H3/b16-13+/t30-,32+/m1/s1",,,,,,,,,,,,,no,yes,C33 H34 O12,622.61586,622.2050265566,655.315736204,622.2050265566,655.315736204,bmse010494.png,png,,,bmse010494.mol,mol,,,,,,,,,,,,,,"More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid",,
chem_comp,chem_comp_1,bmse010495,34323,1,BMRB,lignin_cw_compound_2078,non-polymer,bmse010495,,,,,,,,,,,,,,,"InChI=1S/C27H28O9/c1-32-20-6-4-5-7-21(20)36-24(16-35-25(29)13-10-17-8-11-19(28)12-9-17)26(30)18-14-22(33-2)27(31)23(15-18)34-3/h4-15,24,26,28,30-31H,16H2,1-3H3/b13-10+/t24-,26+/m1/s1",,,,,,,,,,,,,no,yes,C27 H28 O9,496.50582,496.1733324977,523.2639131183,496.1733324977,523.2639131183,bmse010495.png,png,,,bmse010495.mol,mol,,,,,,,,,,,,,,"More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid",,
chem_comp,chem_comp_1,bmse010496,34343,1,BMRB,lignin_cw_compound_2082,non-polymer,bmse010496,,,,,,,,,,,,,,,"InChI=1S/C21H24O9/c1-12(23)29-21-16(27-4)9-13(10-17(21)28-5)19(24)18(11-22)30-20-14(25-2)7-6-8-15(20)26-3/h6-10,18,22H,11H2,1-5H3/t18-/m0/s1",,,,,,,,,,,,,no,yes,C21 H24 O9,420.40986,420.1420323693,441.2124839631,420.1420323693,441.2124839631,bmse010496.png,png,,,bmse010496.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain, a-C=O",,
chem_comp,chem_comp_1,bmse010497,34357,1,BMRB,lignin_cw_compound_3007,non-polymer,bmse010497,,,,,,,,,,,,,,,"InChI=1/C26H28O10/c1-15(13-27)34-22-10-8-20(12-25(22)32-6)26(36-18(4)30)21(14-33-16(2)28)19-7-9-23(35-17(3)29)24(11-19)31-5/h7-13,21,26H,1,14H2,2-6H3",,,,,,,,,,,,,no,yes,C26 H28 O10,500.49452,500.1682471198,526.2554729026,500.1682471198,526.2554729026,bmse010497.png,png,,,bmse010497.mol,mol,,,,,,,,,,,,,,b-1 Dimers,,
chem_comp,chem_comp_1,bmse010498,34374,1,BMRB,lignin_cw_compound_3009,non-polymer,bmse010498,,,,,,,,,,,,,,,"InChI=1S/C46H50O18/c1-25(47)57-23-41(63-37-17-13-11-15-35(37)53-7)43(59-27(3)49)31-19-33(45(61-29(5)51)39(21-31)55-9)34-20-32(22-40(56-10)46(34)62-30(6)52)44(60-28(4)50)42(24-58-26(2)48)64-38-18-14-12-16-36(38)54-8/h11-22,41-44H,23-24H2,1-10H3/t41-,42-,43-,44-/m1/s1",,,,,,,,,,,,,no,yes,C46 H50 O18,890.8784,890.2997148028,936.4540373416,890.2997148028,936.4540373416,bmse010498.png,png,,,bmse010498.mol,mol,,,,,,,,,,,,,,Tetramers,,
chem_comp,chem_comp_1,bmse010499,34388,1,BMRB,lignin_cw_compound_3013,non-polymer,bmse010499,,,,,,,,,,,,,,,"InChI=1S/C39H44O16/c1-21(40)49-19-30(27-10-13-31(51-23(3)42)34(16-27)46-7)38(53-25(5)44)28-11-15-33(36(17-28)48-9)55-37(20-50-22(2)41)39(54-26(6)45)29-12-14-32(52-24(4)43)35(18-29)47-8/h10-18,30,37-39H,19-20H2,1-9H3/t30-,37-,38+,39-/m0/s1",,,,,,,,,,,,,no,yes,C39 H44 O16,768.75706,768.262935366,807.3937740402,768.262935366,807.3937740402,bmse010499.png,png,,,bmse010499.mol,mol,,,,,,,,,,,,,,Trimers,,
chem_comp,chem_comp_1,bmse010502,34402,1,BMRB,lignin_cw_compound_3024,non-polymer,bmse010502,,,,,,,,,,,,,,,"InChI=1S/C34H36O11/c1-22(35)43-21-31(45-28-15-9-24(19-29(28)39-3)11-18-33(37)42-6)34(25-12-16-27(38-2)30(20-25)40-4)44-26-13-7-23(8-14-26)10-17-32(36)41-5/h7-20,31,34H,21H2,1-6H3/b17-10+,18-11+/t31-,34+/m0/s1",,,,,,,,,,,,,no,yes,C34 H36 O11,620.64304,620.2257619987,654.3398264839,620.2257619987,654.3398264839,bmse010502.png,png,,,bmse010502.mol,mol,,,,,,,,,,,,,,"More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid",,
chem_comp,chem_comp_1,bmse010504,34416,1,BMRB,lignin_cw_compound_3029,non-polymer,bmse010504,,,,,,,,,,,,,,,"InChI=1S/C21H24O6/c1-15(22)25-12-11-19(27-16(2)23)18-9-10-20(21(13-18)24-3)26-14-17-7-5-4-6-8-17/h4-10,13,19H,11-12,14H2,1-3H3/t19-/m0/s1",,,,,,,,,,,,,no,yes,C21 H24 O6,372.41166,372.157288503,393.2277400968,372.157288503,393.2277400968,bmse010504.png,png,,,bmse010504.mol,mol,,,,,,,,,,,,,,Misc. Compounds,,
chem_comp,chem_comp_1,bmse010505,34430,1,BMRB,lignin_cw_compound_3030,non-polymer,bmse010505,,,,,,,,,,,,,,,"InChI=1/C20H18O6/c1-25-18-10-14(5-6-17(18)23)8-15(12-22)16-9-13(4-3-7-21)11-19(26-2)20(16)24/h3-12,23-24H,1-2H3/b4-3+,15-8-",,,,,,,,,,,,,no,yes,C20 H18 O6,354.35332,354.1103383104,374.1774350664,354.1103383104,374.1774350664,bmse010505.png,png,,,bmse010505.mol,mol,,,,,,,,,,,,,,b-5 Dimers,,
chem_comp,chem_comp_1,bmse010506,34444,1,BMRB,lignin_cw_compound_3032,non-polymer,bmse010506,,,,,,,,,,,,,,,"InChI=1S/C20H18O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-12,23-24H,1-2H3/b15-7+,16-8+",,,,,,,,,,,,,no,yes,C20 H18 O6,354.35332,354.1103383104,374.1774350664,354.1103383104,374.1774350664,bmse010506.png,png,,,bmse010506.mol,mol,,,,,,,,,,,,,,b-b Dimers,,
chem_comp,chem_comp_1,bmse010507,34458,1,BMRB,lignin_cw_compound_3038,non-polymer,bmse010507,,,,,,,,,,,,,,,"InChI=1S/C18H18O6/c1-21-15-5-4-6-16(22-2)18(15)24-13(11-19)9-12-7-8-14(20)17(10-12)23-3/h4-11,20H,1-3H3/b13-9+",,,,,,,,,,,,,no,yes,C H O,15.9994,15.9949146221,15.9949146221,15.9949146221,15.9949146221,bmse010507.png,png,,,bmse010507.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010508,34472,1,BMRB,lignin_cw_compound_3049,non-polymer,bmse010508,,,,,,,,,,,,,,,"InChI=1S/C14H18O2S2/c1-4-17-13-7-9-6-12(16-3)11(15)8-10(9)14(13)18-5-2/h6,8,15H,4-5,7H2,1-3H3",,,,,,,,,,,,,no,yes,C14 H18 O2 S2,282.42152,282.074821202,296.1217889312,282.074821202,296.1217889312,bmse010508.png,png,,,bmse010508.mol,mol,,,,,,,,,,,,,,Misc. Compounds,,
chem_comp,chem_comp_1,bmse010509,34486,1,BMRB,lignin_cw_compound_3050,non-polymer,bmse010509,,,,,,,,,,,,,,,"InChI=1/C27H30O8/c1-5-33-27(29)26(35-25-21(30-2)12-9-13-22(25)31-3)24(28)19-14-15-20(23(16-19)32-4)34-17-18-10-7-6-8-11-18/h6-16,24,26,28H,5,17H2,1-4H3",,,,,,,,,,,,,no,yes,C27 H30 O8,482.5223,482.1940679398,509.2846485604,482.1940679398,509.2846485604,bmse010509.png,png,,,bmse010509.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010510,34500,1,BMRB,lignin_cw_compound_3051,non-polymer,bmse010510,,,,,,,,,,,,,,,"InChI=1S/C27H30O8/c1-5-33-27(29)26(35-25-21(30-2)12-9-13-22(25)31-3)24(28)19-14-15-20(23(16-19)32-4)34-17-18-10-7-6-8-11-18/h6-16,24,26,28H,5,17H2,1-4H3/t24-,26+/m1/s1",,,,,,,,,,,,,no,yes,C27 H30 O8,482.5223,482.1940679398,509.2846485604,482.1940679398,509.2846485604,bmse010510.png,png,,,bmse010510.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010511,34514,1,BMRB,lignin_cw_compound_3054,non-polymer,bmse010511,,,,,,,,,,,,,,,"InChI=1S/C27H30O8/c1-5-33-27(29)26(35-21-14-10-9-13-20(21)30-2)24(28)19-15-22(31-3)25(23(16-19)32-4)34-17-18-11-7-6-8-12-18/h6-16,24,26,28H,5,17H2,1-4H3/t24-,26+/m1/s1",,,,,,,,,,,,,no,yes,C27 H30 O8,482.5223,482.1940679398,509.2846485604,482.1940679398,509.2846485604,bmse010511.png,png,,,bmse010511.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010512,34528,1,BMRB,lignin_cw_compound_3055,non-polymer,bmse010512,,,,,,,,,,,,,,,"InChI=1/C27H30O8/c1-5-33-27(29)26(35-21-14-10-9-13-20(21)30-2)24(28)19-15-22(31-3)25(23(16-19)32-4)34-17-18-11-7-6-8-12-18/h6-16,24,26,28H,5,17H2,1-4H3",,,,,,,,,,,,,no,yes,C27 H30 O8,482.5223,482.1940679398,509.2846485604,482.1940679398,509.2846485604,bmse010512.png,png,,,bmse010512.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010514,34542,1,BMRB,lignin_cw_compound_3057,non-polymer,bmse010514,,,,,,,,,,,,,,,"InChI=1S/C18H20O6/c1-21-14-6-4-5-7-15(14)24-13(11-19)8-12-9-16(22-2)18(20)17(10-12)23-3/h4-10,19-20H,11H2,1-3H3/b13-8-",,,,,,,,,,,,,no,yes,C18 H20 O6,332.3478,332.1259883746,350.186375455,332.1259883746,350.186375455,bmse010514.png,png,,,bmse010514.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010515,34556,1,BMRB,lignin_cw_compound_3060,non-polymer,bmse010515,,,,,,,,,,,,,,,"InChI=1S/C22H22O8/c1-27-17-7-13(8-18(28-2)21(17)25)5-15(11-23)16(12-24)6-14-9-19(29-3)22(26)20(10-14)30-4/h5-12,25-26H,1-4H3/b15-5+,16-6+",,,,,,,,,,,,,no,yes,C22 H22 O8,414.40528,414.131467683,436.2052741146,414.131467683,436.2052741146,bmse010515.png,png,,,bmse010515.mol,mol,,,,,,,,,,,,,,b-b Dimers,,
chem_comp,chem_comp_1,bmse010516,34570,1,BMRB,S-(8-O-4)-G-(8-5)-G,non-polymer,bmse010516,,,,,,,,,,,,,,,"InChI=1S/C31H36O11/c1-37-23-12-18(30-21(15-33)20-10-17(6-5-9-32)11-26(40-4)31(20)42-30)7-8-22(23)41-27(16-34)28(35)19-13-24(38-2)29(36)25(14-19)39-3/h5-8,10-14,21,27-28,30,32-36H,9,15-16H2,1-4H3/b6-5+/t21-,27-,28-,30+/m0/s1",,,,,,,,,,,,,no,yes,C31 H36 O11,584.61094,584.2257619987,615.3297619705,584.2257619987,615.3297619705,bmse010516.png,png,,,bmse010516.mol,mol,,,,,,,,,,,,,,Trimers,,
chem_comp,chem_comp_1,bmse010517,34584,1,PubChem,lignin_cw_compound_3012,non-polymer,bmse010517,,,,,,,,,,,,,,,"InChI=1S/C37H40O14/c1-19(38)46-17-28(24-9-11-30(48-21(3)40)32(14-24)43-6)36(50-23(5)42)26-13-27-29(18-47-20(2)39)35(51-37(27)34(16-26)45-8)25-10-12-31(49-22(4)41)33(15-25)44-7/h9-16,28-29,35-36H,17-18H2,1-8H3/t28-,29-,35+,36+/m0/s1",,,,,,,,,,,,,no,yes,C37 H40 O14,708.7051,708.2418059934,745.365934992,708.2418059934,745.365934992,bmse010517.png,png,,,bmse010517.mol,mol,,,,,,,,,,,,,,Trimers,,
chem_comp,chem_comp_1,bmse010518,34598,1,BMRB,lignin_cw_compound_166,non-polymer,bmse010518,,,,,,,,,,,,,,,"InChI=1/C17H20O6/c1-21-14-8-3-11(9-15(14)22-2)17(20)16(10-18)23-13-6-4-12(19)5-7-13/h3-9,16-20H,10H2,1-2H3",,,,,,,,,,,,,no,yes,C17 H20 O6,320.3371,320.1259883746,337.1830206172,320.1259883746,337.1830206172,bmse010518.png,png,,,bmse010518.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010519,34612,1,BMRB,lignin_cw_compound_168,non-polymer,bmse010519,,,,,,,,,,,,,,,"InChI=1S/C18H20O6/c1-22-15-8-5-13(9-16(15)23-2)18(21)17(11-20)24-14-6-3-12(10-19)4-7-14/h3-10,17-18,20-21H,11H2,1-2H3/t17-,18-/m0/s1",,,,,,,,,,,,,no,yes,C18 H20 O6,332.3478,332.1259883746,350.186375455,332.1259883746,350.186375455,bmse010519.png,png,,,bmse010519.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse010520,34629,1,BMRB,Guaiacylglycerol-B-syringyl ether,non-polymer,bmse010520,,,,,,,,,,,,,,,"InChI=1S/C18H22O7/c1-22-13-5-4-6-14(23-2)18(13)25-16(10-19)17(21)11-7-8-12(20)15(9-11)24-3/h4-9,16-17,19-21H,10H2,1-3H3/t16-,17-/m0/s1",,,,,,,,,,,,,no,yes,C18 H22 O7,350.36308,350.1365530609,368.1969401413,350.1365530609,368.1969401413,bmse010520.png,png,,,bmse010520.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain, a-C=O",,
chem_comp,chem_comp_1,bmse010521,34647,1,BMRB,S-b-G,non-polymer,bmse010521,,,,,,,,,,,,,,,"InChI=1S/C19H24O7/c1-11-5-6-13(14(7-11)23-2)26-17(10-20)18(21)12-8-15(24-3)19(22)16(9-12)25-4/h5-9,17-18,20-22H,10H2,1-4H3/t17-,18-/m0/s1",,,,,,,,,,,,,no,yes,C19 H24 O7,364.38966,364.1522031251,383.2159450433,364.1522031251,383.2159450433,bmse010521.png,png,,,bmse010521.mol,mol,,,,,,,,,,,,,,"b-O-4 Dimers, 3-Carbon Sidechain",,
chem_comp,chem_comp_1,bmse500001,34664,1,,Androstenedione,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1",,,,,,,,,,,,,no,,C19H26O2,286.40851,,,,,bmse500001.png,png,,,bmse500001.mol,mol,,,,,,,,,,,,,,Images derived from ChemDraw and ACD software.,,
chem_comp,chem_comp_1,bmst000001,34676,1,PubChem,1-3-diaminopropane,non-polymer,,,,,,,,,,,,,,,,InChI=1/C3H10N2/c4-2-1-3-5/h1-5H2,,,,,,,,,,,,,no,no,C3 H10 N2,74.1249000000,74.0843983314,77.0944628448,76.0784681178,77.0944628448,bmst000001.png,png,,,bmst000001.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000002,34686,1,PubChem,2'-Deoxyguanosine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1/f/h13H,11H2",,,,,,,,,,,,,no,yes,C10 H13 N5 O4,267.2413200000,267.096753932,277.13030231,272.081928398,277.13030231,bmst000002.png,png,,,bmst000002.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000007,34696,1,PubChem,adenine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)/f/h7H,6H2",,,,,,,,,,,,,no,yes,C5 H5 N5,135.1267000000,135.054495186,140.071269376,140.039669652,140.071269376,bmst000007.png,png,,,bmst000007.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000008,34706,1,PubChem,adenosine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1/f/h11H2",,,,,,,,,,,,,no,yes,C10 H13 N5 O4,267.2413200000,267.096753932,277.13030231,272.081928398,277.13030231,bmst000008.png,png,,,bmst000008.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000009,34716,1,PubChem,adonitol,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2",,,,,,,,,,,,,no,no,C5 H12 O5,152.1457800000,152.068473496,157.085247685,152.068473496,157.085247685,bmst000009.png,png,,,bmst000009.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000010,34726,1,PubChem,ADP,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h18-19,21H,11H2",,,,,,,,,,,,,no,yes,C10 H15 N5 O10 P2,427.2011220000,427.029414749,437.062963127,432.014589215,437.062963127,bmst000010.png,png,,,bmst000010.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000019,34736,1,PubChem,alpha-lactose,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1",,,,,,,,,,,,,no,no,C12 H22 O11,342.2964800000,342.116211549,354.156469603,342.116211549,354.156469603,bmst000019.png,png,,,bmst000019.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000022,34746,1,PubChem,AMP,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h18-19H,11H2",,,,,,,,,,,,,no,yes,C10 H14 N5 O7 P,347.2212210000,347.06308434,357.096632718,352.048258806,357.096632718,bmst000022.png,png,,,bmst000022.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000023,34756,1,PubChem,anthranilic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/f/h9H",,,,,,,,,,,,,no,yes,C7 H7 N O2,137.1359800000,137.047678474,144.071162339,138.044713367,144.071162339,bmst000023.png,png,,,bmst000023.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000033,34766,1,PubChem,ATP,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h18-19,21,23H,11H2",,,,,,,,,,,,,no,yes,C10 H16 N5 O13 P3,507.1810230000,506.995745157,517.029293535,511.980919623,517.029293535,bmst000033.png,png,,,bmst000033.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000039,34776,1,PubChem,betaine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3",,,,,,,,,,,,,no,no,C5 H11 N O2,117.1463400000,117.078978603,122.095752792,118.076013496,122.095752792,bmst000039.png,png,,,bmst000039.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000051,34786,1,PubChem,"1,5-Diaminopentane",non-polymer,,,,,,,,,,,,,,,,InChI=1/C5H14N2/c6-4-2-1-3-5-7/h1-7H2,,,,,,,,,,,,,no,no,C5 H14 N2,102.1780600000,102.11569846,107.132472649,104.109768246,107.132472649,bmst000051.png,png,,,bmst000051.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000052,34796,1,PubChem,cyclic AMP,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1/f/h17H,11H2",,,,,,,,,,,,,no,yes,C10 H12 N5 O6 P,329.2059410000,329.052519654,339.086068032,334.03769412,339.086068032,bmst000052.png,png,,,bmst000052.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000056,34806,1,PubChem,chorismic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1/f/h12,14H",,,,,,,,,,,,,no,no,C10 H10 O6,226.1828000000,226.047738054,236.081286432,226.047738054,236.081286432,bmst000056.png,png,,,bmst000056.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000057,34816,1,PubChem,citrate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/f/h7,9,11H",,,,,,,,,,,,,no,no,C6 H8 O7,192.1235200000,192.027002611,198.047131638,192.027002611,198.047131638,bmst000057.png,png,,,bmst000057.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000058,34826,1,PubChem,coumarin,non-polymer,,,,,,,,,,,,,,,,InChI=1/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,,,,,,,,,,,,,no,yes,C9 H6 O2,146.1427400000,146.036779437,155.066972977,146.036779437,155.066972977,bmst000058.png,png,,,bmst000058.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000059,34836,1,PubChem,creatine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)/f/h5,8H,6H2/b5-4+",,,,,,,,,,,,,no,no,C4 H9 N3 O2,131.1331600000,131.069476549,135.0828959,134.060581228,135.0828959,bmst000059.png,png,,,bmst000059.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000063,34846,1,PubChem,"3,4-dehydro-d/L-proline",non-polymer,,,,,,,,,,,,,,,,"InChI=1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8)/f/h7H",,,,,,,,,,,,,no,no,C5 H7 N O2,113.1145800000,113.047678474,118.064452663,114.044713367,118.064452663,bmst000063.png,png,,,bmst000063.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000084,34876,1,PubChem,glycine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/f/h4H",,,,,,,,,,,,,no,no,C2 H5 N O2,75.0666000000,75.0320284099,77.0387380855,76.0290633031,77.0387380855,bmst000084.png,png,,,bmst000084.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000087,34895,1,,guanosine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1/f/h13H,11H2",,,,,,,,,,,,,,,C10 H13 N5 O5,283.2407200000,283.091668554,293.125216932,288.07684302,293.125216932,bmst000087.png,png,,,bmst000087.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000089,34905,1,PubChem,4-hydroxy-benzoic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/f/h9H",,,,,,,,,,,,,no,yes,C7 H6 O3,138.1207400000,138.031694059,145.055177923,138.031694059,145.055177923,bmst000089.png,png,,,bmst000089.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000090,34915,1,PubChem,4-Hydroxycinnamic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/f/h11H",,,,,,,,,,,,,no,yes,C9 H8 O3,164.1580200000,164.047344123,173.077537663,164.047344123,173.077537663,bmst000090.png,png,,,bmst000090.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000091,34925,1,PubChem,hypoxanthine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)/f/h6,8H",,,,,,,,,,,,,no,yes,C5 H4 N4 O,136.1114600000,136.038510771,141.05528496,140.026650344,141.05528496,bmst000091.png,png,,,bmst000091.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000092,34935,1,PubChem,i-erythritol,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2",,,,,,,,,,,,,no,no,C4 H10 O4,122.1198000000,122.057908809,126.071328161,122.057908809,126.071328161,bmst000092.png,png,,,bmst000092.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000093,34945,1,PubChem,imidazole,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/f/h4H",,,,,,,,,,,,,no,yes,C3 H4 N2,68.0772600000,68.0374481388,71.0475126522,70.0315179252,71.0475126522,bmst000093.png,png,,,bmst000093.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000094,34955,1,PubChem,indole,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",,,,,,,,,,,,,no,yes,C8 H7 N,117.1478800000,117.05784923,125.084687932,118.054884123,125.084687932,bmst000094.png,png,,,bmst000094.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000095,34965,1,PubChem,inosine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1/f/h11H",,,,,,,,,,,,,no,yes,C10 H12 N4 O5,268.2260800000,268.080769516,278.114317895,272.068909089,278.114317895,bmst000095.png,png,,,bmst000095.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000097,34975,1,PubChem,L-citrulline,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1/f/h9-10H,8H2",,,,,,,,,,,,,no,no,C6 H13 N3 O3,175.1857200000,175.095691299,181.115820326,178.086795979,181.115820326,bmst000097.png,png,,,bmst000097.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000098,34985,1,PubChem,L-cystathionine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+/m0/s1/f/h10,12H",,,,,,,,,,,,,no,no,C7 H14 N2 O4 S,222.2620600000,222.067427638,229.090911503,224.061497425,229.090911503,bmst000098.png,png,,,bmst000098.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000101,34995,1,PubChem,L-homoserine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1/f/h7H",,,,,,,,,,,,,no,no,C4 H9 N O3,119.1191600000,119.05824316,123.071662512,120.055278054,123.071662512,bmst000101.png,png,,,bmst000101.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000105,35005,1,PubChem,meso-erythritol,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2",,,,,,,,,,,,,no,no,C4 H10 O4,122.1198000000,122.057908809,126.071328161,122.057908809,126.071328161,bmst000105.png,png,,,bmst000105.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000108,35015,1,PubChem,muco-inositol,non-polymer,,,,,,,,,,,,,,,,InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H,,,,,,,,,,,,,no,no,C6 H12 O6,180.1558800000,180.063388118,186.083517145,180.063388118,186.083517145,bmst000108.png,png,,,bmst000108.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000109,35025,1,PubChem,myo-inositol,non-polymer,,,,,,,,,,,,,,,,InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H,,,,,,,,,,,,,no,no,C6 H12 O6,180.1558800000,180.063388118,186.083517145,180.063388118,186.083517145,bmst000109.png,png,,,bmst000109.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000110,35035,1,PubChem,N-Acetyl-D-mannosamine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8u/m1/s1/f/h9H",,,,,,,,,,,,,no,no,C8 H15 N O6,221.2078000000,221.089937219,229.116775922,222.086972113,229.116775922,bmst000110.png,png,,,bmst000110.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000112,35045,1,PubChem,NAD,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h36H,22-23H2",,,,,,,,,,,,,no,yes,C21 H27 N7 O14 P2,663.4251020000,663.109121632,684.179573226,670.088365885,684.179573226,bmst000112.png,png,,,bmst000112.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000113,35055,1,PubChem,NADH,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h34,36H,22-23H2",,,,,,,,,,,,,no,yes,C21 H29 N7 O14 P2,665.4409820000,665.124771697,686.19522329,672.104015949,686.19522329,bmst000113.png,png,,,bmst000113.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000114,35065,1,PubChem,NADPH,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h33-34,36,38H,22-23H2",,,,,,,,,,,,,no,yes,C21 H30 N7 O17 P3,745.4208830000,745.091102105,766.161553699,752.070346357,766.161553699,bmst000114.png,png,,,bmst000114.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000115,35075,1,PubChem,nicotinic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/f/h8H",,,,,,,,,,,,,no,yes,C6 H5 N O2,123.1094000000,123.03202841,129.052157437,124.029063303,129.052157437,bmst000115.png,png,,,bmst000115.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000117,35085,1,PubChem,(+/-) nicotine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1/i10+2",,,,,,,,,,,,,no,yes,C10 H14 N2,162.2315600000,162.11569846,172.149246838,164.109768246,172.149246838,bmst000117.png,png,,,bmst000117.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000119,35095,1,PubChem,O-succinyl-L-homoserine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1/f/h10,13H",,,,,,,,,,,,,no,no,C8 H13 N O6,219.1919200000,219.074287155,227.101125857,220.071322048,227.101125857,bmst000119.png,png,,,bmst000119.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000123,35105,1,PubChem,prephenic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/f/h13,15H",,,,,,,,,,,,,no,yes,C10 H10 O6,226.1828000000,226.047738054,236.081286432,226.047738054,236.081286432,bmst000123.png,png,,,bmst000123.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000125,35115,1,PubChem,"putrescine (1,4 diaminobutane)",non-polymer,,,,,,,,,,,,,,,,InChI=1/C4H12N2/c5-3-1-2-4-6/h1-6H2,,,,,,,,,,,,,no,no,C4 H12 N2,88.1514800000,88.1000483956,92.1134677468,90.094118182,92.1134677468,bmst000125.png,png,,,bmst000125.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000126,35125,1,PubChem,pyridoxal,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3",,,,,,,,,,,,,no,yes,C8 H9 N O3,167.1619600000,167.05824316,175.085081863,168.055278054,175.085081863,bmst000126.png,png,,,bmst000126.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000127,35135,1,PubChem,pyridoxal-5-phosphate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)/f/h12-13H",,,,,,,,,,,,,no,yes,C8 H10 N O6 P,247.1418610000,247.024573569,255.051412271,248.021608462,255.051412271,bmst000127.png,png,,,bmst000127.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000131,35145,1,PubChem,s-(5'-adenosyl)-L-methionine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1/f/h17H2",,,,,,,,,,,,,no,yes,C15 H22 N6 O5 S,398.4373800000,398.137238538,413.187561105,404.119447897,413.187561105,bmst000131.png,png,,,bmst000131.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000151,35155,1,PubChem,xanthine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)/f/h6,8-9H",,,,,,,,,,,,,no,yes,C5 H4 N4 O2,152.1108600000,152.033425393,157.050199582,156.021564966,157.050199582,bmst000151.png,png,,,bmst000151.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000154,35165,1,PubChem,"1,3-Dimethylurea",non-polymer,,,,,,,,,,,,,,,,"InChI=1/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)/f/h4-5H",,,,,,,,,,,,,no,no,C3 H8 N2 O,88.1084200000,88.0636628893,91.0737274027,90.0577326757,91.0737274027,bmst000154.png,png,,,bmst000154.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000156,35175,1,PubChem,"2-Amino-5-ethyl-1,3,4-thiadiazole",non-polymer,,,,,,,,,,,,,,,,"InChI=1/C4H7N3S/c1-2-3-6-7-4(5)8-3/h2H2,1H3,(H2,5,7)/f/h5H2",,,,,,,,,,,,,no,yes,C4 H7 N3 S,129.1834800000,129.03606793,133.049487282,132.02717261,133.049487282,bmst000156.png,png,,,bmst000156.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000158,35184,1,,2'-Deoxyguanosine 5'-triphosphate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1/f/h13,18-19,21,23H,11H2",,,,,,,,,,,,,,,C10 H16 N5 O13 P3,507.1810230000,506.995745157,517.029293535,511.980919623,517.029293535,bmst000158.png,png,,,bmst000158.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000159,35194,1,PubChem,3-hydroxybutyrate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/f/h6H",,,,,,,,,,,,,no,no,C4 H8 O3,104.1045200000,104.047344123,108.060763474,104.047344123,108.060763474,bmst000159.png,png,,,bmst000159.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000160,35204,1,PubChem,4-(2-Aminoethyl)morpholine,non-polymer,,,,,,,,,,,,,,,,InChI=1/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2,,,,,,,,,,,,,no,no,C6 H14 N2 O,130.18816,130.110613082,136.130742109,132.104682868,136.130742109,bmst000160.png,png,,,bmst000160.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000161,35214,1,PubChem,4-Aminoantipyrine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3",,,,,,,,,,,,,no,yes,C11 H13 N3 O,203.2404200000,203.105862055,214.142765271,206.096966735,214.142765271,bmst000161.png,png,,,bmst000161.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000162,35224,1,PubChem,4-aminobenzoic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/f/h9H",,,,,,,,,,,,,no,yes,C7 H7 N O2,137.1359800000,137.047678474,144.071162339,138.044713367,144.071162339,bmst000162.png,png,,,bmst000162.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000163,35234,1,PubChem,4-Hydroxyphenethyl alcohol,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2",,,,,,,,,,,,,no,yes,C8 H10 O2,138.1638000000,138.068079565,146.094918268,138.068079565,146.094918268,bmst000163.png,png,,,bmst000163.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000164,35244,1,PubChem,5-Acetylamido-2-chloroaniline,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C8H9ClN2O/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,10H2,1H3,(H,11,12)/f/h11H",,,,,,,,,,,,,no,yes,C8 H9 N2 O Cl,184.6228600000,184.040340631,192.067179334,186.034410418,192.067179334,bmst000164.png,png,,,bmst000164.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000165,35254,1,PubChem,6-Phosphogluconic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1/f/h11,13-14H",,,,,,,,,,,,,no,no,C6 H13 O10 P,276.1351810000,276.024633148,282.044762175,276.024633148,282.044762175,bmst000165.png,png,,,bmst000165.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000166,35264,1,PubChem,N-(2-Acetamido)iminodiacetic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)/f/h10,12H,7H2",,,,,,,,,,,,,no,no,C6 H10 N2 O5,190.1540000000,190.058971442,196.079100469,192.053041228,196.079100469,bmst000166.png,png,,,bmst000166.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000167,35274,1,PubChem,DL-alpha-Glycerol phosphate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/f/h6-7H",,,,,,,,,,,,,no,no,C3 H9 O6 P,172.0737210000,172.013674532,175.023739045,172.013674532,175.023739045,bmst000167.png,png,,,bmst000167.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000168,35284,1,PubChem,DL-pipecolic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1/f/h8H",,,,,,,,,,,,,no,no,C6 H11 N O2,129.1570400000,129.078978603,135.099107629,130.076013496,135.099107629,bmst000168.png,png,,,bmst000168.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000169,35294,1,PubChem,DL-Serine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/f/h6H",,,,,,,,,,,,,no,no,C3 H7 N O3,105.0925800000,105.042593096,108.05265761,106.039627989,108.05265761,bmst000169.png,png,,,bmst000169.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000170,35304,1,PubChem,D-(-)-3-phosphoglyceric acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1/f/h5,7-8H",,,,,,,,,,,,,no,no,C3 H7 O7 P,186.0572410000,185.992939089,189.003003603,185.992939089,189.003003603,bmst000170.png,png,,,bmst000170.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000171,35314,1,PubChem,"D,L-Glyceraldehyde",non-polymer,,,,,,,,,,,,,,,,"InChI=1/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2",,,,,,,,,,,,,no,no,C3 H6 O3,90.0779400000,90.0316940589,93.0417585723,90.0316940589,93.0417585723,bmst000171.png,png,,,bmst000171.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000172,35324,1,PubChem,D-Alanine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1/f/h5H",,,,,,,,,,,,,no,no,C3 H7 N O2,89.0931800000,89.0476784741,92.0577429875,90.0447133673,92.0577429875,bmst000172.png,png,,,bmst000172.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000173,35334,1,PubChem,D-Carnitine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3",,,,,,,,,,,,,no,no,C7 H15 N O3,161.1989000000,161.105193353,168.128677218,162.102228246,168.128677218,bmst000173.png,png,,,bmst000173.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000174,35344,1,PubChem,D-cellobiose,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1",,,,,,,,,,,,,no,no,C12 H22 O11,342.2964800000,342.116211549,354.156469603,342.116211549,354.156469603,bmst000174.png,png,,,bmst000174.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000175,35354,1,PubChem,D-Citrulline,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/f/h9-10H,8H2",,,,,,,,,,,,,no,no,C6 H13 N3 O3,175.1857200000,175.095691299,181.115820326,178.086795979,181.115820326,bmst000175.png,png,,,bmst000175.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000177,35364,1,PubChem,D-Galacturonic Acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1/f/h10H",,,,,,,,,,,,,no,no,C6 H10 O7,194.1394000000,194.042652676,200.062781702,194.042652676,200.062781702,bmst000177.png,png,,,bmst000177.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000178,35374,1,PubChem,D-Glucosamine 6-phosphate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1/f/h11-12H",,,,,,,,,,,,,no,no,C6 H14 N O8 P,259.1510210000,259.045702941,265.065831968,260.042737835,265.065831968,bmst000178.png,png,,,bmst000178.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000180,35384,1,PubChem,D-Ribose 5-phosphate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5u/m1/s1/f/h9-10H",,,,,,,,,,,,,no,no,C5 H11 O8 P,230.1098010000,230.01915384,235.035928029,230.01915384,235.035928029,bmst000180.png,png,,,bmst000180.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000182,35394,1,PubChem,D-Saccharate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1/f/h11,13H",,,,,,,,,,,,,no,no,C6 H10 O8,210.1388000000,210.037567298,216.057696325,210.037567298,216.057696325,bmst000182.png,png,,,bmst000182.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000183,35404,1,PubChem,D-Xylonate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/f/h10H",,,,,,,,,,,,,no,no,C5 H10 O6,166.1293000000,166.047738054,171.064512243,166.047738054,171.064512243,bmst000183.png,png,,,bmst000183.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000184,35414,1,PubChem,HEPES,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)/f/h9H",,,,,,,,,,,,,no,no,C8 H18 N2 O4 S,238.3045200000,238.098727767,246.125566469,240.092797553,246.125566469,bmst000184.png,png,,,bmst000184.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000185,35424,1,PubChem,(+)-Sodium L-ascorbate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2/t2-,5+/m0/s1",,,,,,,,,,,,,no,no,C6 H8 O6,176.1241200000,176.032087989,182.052217016,176.032087989,182.052217016,bmst000185.png,png,,,bmst000185.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000186,35434,1,PubChem,L-Arginine L-Glutamate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C6H14N4O2.C5H9NO4/c7-4(5(11)12)2-1-3-10-6(8)9;6-3(5(9)10)1-2-4(7)8/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);3H,1-2,6H2,(H,7,8)(H,9,10)/f/h11H,8-9H2;7,9H",,,,,,,,,,,,,no,no,C11 H23 N5 O6,321.3302200000,321.164833497,332.201736713,326.150007963,332.201736713,bmst000186.png,png,,,bmst000186.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000187,35444,1,PubChem,L-carnosine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/f/h12-13,15H",,,,,,,,,,,,,no,yes,C9 H14 N4 O3,226.2324600000,226.106590337,235.136783877,230.094729909,235.136783877,bmst000187.png,png,,,bmst000187.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000188,35454,1,PubChem,"L(-)-Glutathione, oxidized",non-polymer,,,,,,,,,,,,,,,,"InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1/f/h23-26,29,31,35,37H",,,,,,,,,,,,,no,no,C20 H32 N6 O12 S2,612.6310800000,612.151961904,632.21905866,618.134171263,632.21905866,bmst000188.png,png,,,bmst000188.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000189,35464,1,PubChem,L-Glutathione reduced,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/f/h12-13,15,18H",,,,,,,,,,,,,no,no,C10 H17 N3 O6 S,307.3234800000,307.083805984,317.117354362,310.074910664,317.117354362,bmst000189.png,png,,,bmst000189.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000190,35474,1,PubChem,L-Gulonolactone,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1",,,,,,,,,,,,,no,no,C6 H10 O6,178.1400000000,178.047738054,184.06786708,178.047738054,184.06786708,bmst000190.png,png,,,bmst000190.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000191,35484,1,PubChem,L-Kynurenine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1/f/h14H",,,,,,,,,,,,,no,yes,C10 H12 N2 O3,208.2138800000,208.084792262,218.11834064,210.078862048,218.11834064,bmst000191.png,png,,,bmst000191.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000192,35494,1,PubChem,L-(+) lactic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1/f/h5H",,,,,,,,,,,,,no,no,C3 H6 O3,90.0779400000,90.0316940589,93.0417585723,90.0316940589,93.0417585723,bmst000192.png,png,,,bmst000192.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000194,35504,1,PubChem,L-Ornithine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1/f/h8H",,,,,,,,,,,,,no,no,C5 H12 N2 O2,132.1609800000,132.08987764,137.106651829,134.083947426,137.106651829,bmst000194.png,png,,,bmst000194.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000195,35514,1,PubChem,L(+)-Selenomethionine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/f/h7H",,,,,,,,,,,,,no,no,C5 H11 N O2 Se,196.1063400000,196.995500402,202.012274591,197.992535296,202.012274591,bmst000195.png,png,,,bmst000195.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000196,35524,1,PubChem,L-Tartaric acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/f/h7,9H",,,,,,,,,,,,,no,no,C4 H6 O6,150.0868400000,150.016437925,154.029857276,150.016437925,154.029857276,bmst000196.png,png,,,bmst000196.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000197,35534,1,PubChem,"N,N-Dimethylglycine",non-polymer,,,,,,,,,,,,,,,,"InChI=1/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)/f/h6H",,,,,,,,,,,,,no,no,C4 H9 N O2,103.1197600000,103.063328538,107.076747889,104.060363431,107.076747889,bmst000197.png,png,,,bmst000197.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000198,35544,1,PubChem,N-acetyl-D-glucosamine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1/f/h9H",,,,,,,,,,,,,no,no,C8 H15 N O6,221.2078000000,221.089937219,229.116775922,222.086972113,229.116775922,bmst000198.png,png,,,bmst000198.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000199,35554,1,PubChem,N-Acetyl-alpha-D-glucosamine 1-phosphate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/f/h9,14-15H",,,,,,,,,,,,,no,no,C8 H16 N O9 P,301.1877010000,301.056267628,309.08310633,302.053302521,309.08310633,bmst000199.png,png,,,bmst000199.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000200,35564,1,PubChem,N-Acetyl-D-glucosamine 6-phosphate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/f/h9,14-15H",,,,,,,,,,,,,no,no,C8 H16 N O9 P,301.1877010000,301.056267628,309.08310633,302.053302521,309.08310633,bmst000200.png,png,,,bmst000200.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000201,35574,1,PubChem,N-Acetyl-L-Alanine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/f/h6,8H",,,,,,,,,,,,,no,no,C5 H9 N O3,131.1298600000,131.05824316,136.075017349,132.055278054,136.075017349,bmst000201.png,png,,,bmst000201.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000202,35584,1,PubChem,N-acetyl-L-Glutamine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/f/h9,12H,8H2",,,,,,,,,,,,,no,no,C7 H12 N2 O4,188.1811800000,188.079706884,195.103190749,190.07377667,195.103190749,bmst000202.png,png,,,bmst000202.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000203,35594,1,PubChem,N(alpha)-Acetyl-DL-Ornithine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1/f/h9,11H",,,,,,,,,,,,,no,no,C7 H14 N2 O3,174.1976600000,174.100442326,181.123926191,176.094512113,181.123926191,bmst000203.png,png,,,bmst000203.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000204,35604,1,PubChem,Acetic Acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/f/h3H",,,,,,,,,,,,,no,no,C2 H4 O2,60.0519600000,60.0211293726,62.0278390482,60.0211293726,62.0278390482,bmst000204.png,png,,,bmst000204.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000206,35614,1,PubChem,(+-)-Acetylcarnitine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3",,,,,,,,,,,,,no,no,C9 H17 N O4,203.2355800000,203.115758039,212.14595158,204.112792932,212.14595158,bmst000206.png,png,,,bmst000206.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000208,35624,1,PubChem,(1-amino-1-phenylmethyl)phosphonic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C7H10NO3P/c8-7(12(9,10)11)6-4-2-1-3-5-6/h1-5,7H,8H2,(H2,9,10,11)/f/h9-10H",,,,,,,,,,,,,no,yes,C7 H10 N O3 P,187.1329610000,187.039829703,194.063313567,188.036864596,194.063313567,bmst000208.png,png,,,bmst000208.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000209,35634,1,PubChem,3-(4-Hydroxyphenyl)pyruvate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)/f/h12H",,,,,,,,,,,,,no,yes,C9 H8 O4,180.1574200000,180.042258745,189.072452285,180.042258745,189.072452285,bmst000209.png,png,,,bmst000209.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000210,35644,1,PubChem,4-Hydroxybenzaldehyde,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",,,,,,,,,,,,,no,yes,C7 H6 O2,122.1213400000,122.036779437,129.060263301,122.036779437,129.060263301,bmst000210.png,png,,,bmst000210.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000211,35654,1,PubChem,4-Nitrocatechol,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H",,,,,,,,,,,,,no,yes,C6 H5 N O4,155.1082000000,155.021857654,161.041986681,156.018892547,161.041986681,bmst000211.png,png,,,bmst000211.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000212,35664,1,PubChem,4-Nitrophenyl phosphate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)/f/h10-11H",,,,,,,,,,,,,no,yes,C6 H6 N O6 P,219.0887010000,218.99327344,225.013402467,219.990308334,225.013402467,bmst000212.png,png,,,bmst000212.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000213,35674,1,PubChem,4-Nitrophenol,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",,,,,,,,,,,,,no,yes,C6 H5 N O3,139.1088000000,139.026943032,145.047072059,140.023977925,145.047072059,bmst000213.png,png,,,bmst000213.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000214,35684,1,PubChem,5-(acetylamino)-2-nitrobenzoic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C9H8N2O5/c1-5(12)10-6-2-3-8(11(15)16)7(4-6)9(13)14/h2-4H,1H3,(H,10,12)(H,13,14)/f/h10,13H",,,,,,,,,,,,,no,yes,C9 H8 N2 O5,224.1702200000,224.043321378,233.073514918,226.037391164,233.073514918,bmst000214.png,png,,,bmst000214.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000215,35694,1,PubChem,Acetophenone,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3",,,,,,,,,,,,,no,yes,C8 H8 O,120.1485200000,120.057514879,128.084353581,120.057514879,128.084353581,bmst000215.png,png,,,bmst000215.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000216,35704,1,PubChem,Acetyl phosphate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)/f/h4-5H",,,,,,,,,,,,,no,no,C2 H5 O5 P,140.0318610000,139.987459781,141.994169457,139.987459781,141.994169457,bmst000216.png,png,,,bmst000216.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000217,35714,1,PubChem,Benzoate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/f/h8H",,,,,,,,,,,,,no,yes,C7 H6 O2,122.1213400000,122.036779437,129.060263301,122.036779437,129.060263301,bmst000217.png,png,,,bmst000217.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000218,35724,1,PubChem,Benzonitrile,non-polymer,,,,,,,,,,,,,,,,InChI=1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H,,,,,,,,,,,,,no,yes,C7 H5 N,103.1213000000,103.042199166,110.06568303,104.039234059,110.06568303,bmst000218.png,png,,,bmst000218.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000219,35734,1,PubChem,CDP,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h16-17,19H,10H2",,,,,,,,,,,,,no,yes,C9 H15 N3 O11 P2,403.1764220000,403.01818136,412.0483749,406.00928604,412.0483749,bmst000219.png,png,,,bmst000219.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000220,35744,1,PubChem,CTP,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h16-17,19,21H,10H2",,,,,,,,,,,,,no,yes,C9 H16 N3 O14 P3,483.1563230000,482.984511769,492.014705309,485.975616448,492.014705309,bmst000220.png,png,,,bmst000220.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000221,35754,1,PubChem,Choline,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1",,,,,,,,,,,,,no,no,C5 H14 N O +,104.1702114201,104.106990497,109.123764686,105.10402539,109.123764686,bmst000221.png,png,,,bmst000221.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000222,35764,1,PubChem,CoA,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16?,20-/m1/s1/f/h23-24,33-34,36,38H,22H2",,,,,,,,,,,,,no,yes,C21 H36 N7 O16 P3 S,767.5341230000,767.115208366,788.185659959,774.094452618,788.185659959,bmst000222.png,png,,,bmst000222.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000223,35774,1,PubChem,Alanine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/f/h5H",,,,,,,,,,,,,no,no,C3 H7 N O2,89.0931800000,89.0476784741,92.0577429875,90.0447133673,92.0577429875,bmst000223.png,png,,,bmst000223.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000224,35784,1,PubChem,D-Aspartate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1/f/h6,8H",,,,,,,,,,,,,no,no,C4 H7 N O4,133.1026800000,133.037507718,137.05092707,134.034542612,137.05092707,bmst000224.png,png,,,bmst000224.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000225,35794,1,PubChem,D-Fructose 1-phosphate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1/f/h11-12H",,,,,,,,,,,,,no,no,C6 H13 O9 P,260.1357810000,260.029718526,266.049847553,260.029718526,266.049847553,bmst000225.png,png,,,bmst000225.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000226,35804,1,PubChem,"D-Fructose 2,6-bisphosphate",non-polymer,,,,,,,,,,,,,,,,"InChI=1/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1/f/h10-11,13-14H",,,,,,,,,,,,,no,no,C6 H14 O12 P2,340.1156820000,339.996048935,346.016177961,339.996048935,346.016177961,bmst000226.png,png,,,bmst000226.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000227,35814,1,PubChem,D-Glyceraldehyde,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1",,,,,,,,,,,,,no,no,C3 H6 O3,90.0779400000,90.0316940589,93.0417585723,90.0316940589,93.0417585723,bmst000227.png,png,,,bmst000227.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000228,35823,1,,D-Ribulose 5-phosphate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1/f/h10-11H",,,,,,,,,,,,,,,C5 H11 O8 P,230.1098010000,230.01915384,235.035928029,230.01915384,235.035928029,bmst000228.png,png,,,bmst000228.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000229,35833,1,PubChem,Caffeine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",,,,,,,,,,,,,no,yes,C8 H10 N4 O2,194.1906000000,194.080375586,202.107214288,198.068515159,202.107214288,bmst000229.png,png,,,bmst000229.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000230,35843,1,PubChem,UDPglucuronate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1/f/h16,24,27,29H",,,,,,,,,,,,,no,yes,C15 H22 N2 O18 P2,580.2853020000,580.034284934,595.084607501,582.028354721,595.084607501,bmst000230.png,png,,,bmst000230.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000231,35853,1,PubChem,dADP,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1/f/h17-18,20H,11H2",,,,,,,,,,,,,no,yes,C10 H15 N5 O9 P2,411.2017220000,411.034500126,421.068048504,416.019674592,421.068048504,bmst000231.png,png,,,bmst000231.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000232,35863,1,PubChem,dTMP,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1/f/h11,16-17H",,,,,,,,,,,,,no,yes,C10 H15 N2 O8 P,322.2084610000,322.056601979,332.090150357,324.050671765,332.090150357,bmst000232.png,png,,,bmst000232.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000233,35873,1,PubChem,FMN,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m1/s1/f/h20,27-28H",,,,,,,,,,,,,no,yes,C17 H21 N4 O9 P,456.3438010000,456.104614804,473.161647046,460.092754377,473.161647046,bmst000233.png,png,,,bmst000233.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000234,35883,1,PubChem,UDP,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h10,16-17,19H",,,,,,,,,,,,,no,yes,C9 H14 N2 O12 P2,404.1611820000,404.002196945,413.032390485,405.996266731,413.032390485,bmst000234.png,png,,,bmst000234.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000235,35893,1,PubChem,dAMP,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1/f/h17-18H,11H2",,,,,,,,,,,,,no,yes,C10 H14 N5 O6 P,331.2218210000,331.068169718,341.101718096,336.053344184,341.101718096,bmst000235.png,png,,,bmst000235.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000236,35903,1,PubChem,Uridine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1/f/h10H",,,,,,,,,,,,,no,yes,C9 H12 N2 O6,244.2013800000,244.069536128,253.099729668,246.063605915,253.099729668,bmst000236.png,png,,,bmst000236.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000237,35913,1,PubChem,Cytidine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1/f/h10H2",,,,,,,,,,,,,no,yes,C9 H13 N3 O5,243.2166200000,243.085520543,252.115714084,246.076625223,252.115714084,bmst000237.png,png,,,bmst000237.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000238,35923,1,PubChem,Uracil,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)/f/h5-6H",,,,,,,,,,,,,no,yes,C4 H4 N2 O2,112.0867600000,112.027277383,116.040696734,114.021347169,116.040696734,bmst000238.png,png,,,bmst000238.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000239,35933,1,PubChem,UTP,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h10,16-17,19,21H",,,,,,,,,,,,,no,yes,C9 H15 N2 O15 P3,484.1410830000,483.968527353,492.998720894,485.96259714,492.998720894,bmst000239.png,png,,,bmst000239.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000241,35943,1,PubChem,Uridine 5'-Diphospho-N-Acetlyglucosamine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16+/m1/s1/f/h18-19,29,31H",,,,,,,,,,,,,no,yes,C17 H27 N3 O17 P2,607.3537020000,607.081569478,624.138601721,610.072674158,624.138601721,bmst000241.png,png,,,bmst000241.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000242,35953,1,PubChem,Thiamin,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1/f/h13H2",,,,,,,,,,,,,no,yes,C12 H17 N4 O S +,265.3540314201,265.111758299,277.152016352,269.099897871,277.152016352,bmst000242.png,png,,,bmst000242.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000243,35963,1,PubChem,Cytosine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)/f/h7H,5H2",,,,,,,,,,,,,no,yes,C4 H5 N3 O,111.1020000000,111.043261798,115.056681149,114.034366478,115.056681149,bmst000243.png,png,,,bmst000243.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000244,35973,1,PubChem,UMP,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h10,16-17H",,,,,,,,,,,,,no,yes,C9 H13 N2 O9 P,324.1812810000,324.035866537,333.066060077,326.029936323,333.066060077,bmst000244.png,png,,,bmst000244.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000245,35983,1,PubChem,Inosine 5'-monophosphate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h11,18-19H",,,,,,,,,,,,,no,yes,C10 H13 N4 O8 P,348.2059810000,348.047099925,358.080648303,352.035239498,358.080648303,bmst000245.png,png,,,bmst000245.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000246,35993,1,PubChem,D-Glucuronate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6u/m0/s1/f/h10H",,,,,,,,,,,,,no,no,C6 H10 O7,194.1394000000,194.042652676,200.062781702,194.042652676,200.062781702,bmst000246.png,png,,,bmst000246.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000247,36003,1,PubChem,D-Glucuronate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6u/m0/s1/f/h10H",,,,,,,,,,,,,no,no,C6 H10 O7,194.1394000000,194.042652676,200.062781702,194.042652676,200.062781702,bmst000247.png,png,,,bmst000247.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000248,36013,1,PubChem,L-valine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/f/h7H",,,,,,,,,,,,,no,no,C5 H11 N O2,117.1463400000,117.078978603,122.095752792,118.076013496,122.095752792,bmst000248.png,png,,,bmst000248.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000249,36023,1,PubChem,L-tyrosine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1/f/h12H",,,,,,,,,,,,,no,yes,C9 H11 N O3,181.1885400000,181.073893225,190.104086765,182.070928118,190.104086765,bmst000249.png,png,,,bmst000249.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000250,36033,1,PubChem,L-tryptophan,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1/f/h14H",,,,,,,,,,,,,no,yes,C11 H12 N2 O2,204.2251800000,204.08987764,215.126780856,206.083947426,215.126780856,bmst000250.png,png,,,bmst000250.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000251,36043,1,PubChem,L-threonine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1/f/h7H",,,,,,,,,,,,,no,no,C4 H9 N O3,119.1191600000,119.05824316,123.071662512,120.055278054,123.071662512,bmst000251.png,png,,,bmst000251.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000252,36053,1,PubChem,L-(-)-threitol,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2",,,,,,,,,,,,,no,no,C4 H10 O4,122.1198000000,122.057908809,126.071328161,122.057908809,126.071328161,bmst000252.png,png,,,bmst000252.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000253,36063,1,PubChem,L-serine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1/f/h6H",,,,,,,,,,,,,no,no,C3 H7 N O3,105.0925800000,105.042593096,108.05265761,106.039627989,108.05265761,bmst000253.png,png,,,bmst000253.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000254,36073,1,PubChem,L-proline,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1/f/h7H",,,,,,,,,,,,,no,no,C5 H9 N O2,115.1304600000,115.063328538,120.080102727,116.060363431,120.080102727,bmst000254.png,png,,,bmst000254.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000255,36083,1,PubChem,L-phenylalanine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1/f/h11H",,,,,,,,,,,,,no,yes,C9 H11 N O2,165.1891400000,165.078978603,174.109172143,166.076013496,174.109172143,bmst000255.png,png,,,bmst000255.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000256,36093,1,PubChem,L-methionine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/f/h7H",,,,,,,,,,,,,no,no,C5 H11 N O2 S,149.2113400000,149.051049293,154.067823481,150.048084186,154.067823481,bmst000256.png,png,,,bmst000256.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000257,36103,1,PubChem,L-malic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1/f/h6,8H",,,,,,,,,,,,,no,no,C4 H6 O5,134.0874400000,134.021523303,138.034942654,134.021523303,138.034942654,bmst000257.png,png,,,bmst000257.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000258,36113,1,PubChem,L-lysine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1/f/h9H",,,,,,,,,,,,,no,no,C6 H14 N2 O2,146.1875600000,146.105527704,152.125656731,148.09959749,152.125656731,bmst000258.png,png,,,bmst000258.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000259,36123,1,PubChem,L-leucine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1/f/h8H",,,,,,,,,,,,,no,no,C6 H13 N O2,131.1729200000,131.094628667,137.114757693,132.09166356,137.114757693,bmst000259.png,png,,,bmst000259.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000260,36133,1,PubChem,L-isoleucine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1/f/h8H",,,,,,,,,,,,,no,no,C6 H13 N O2,131.1729200000,131.094628667,137.114757693,132.09166356,137.114757693,bmst000260.png,png,,,bmst000260.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000261,36143,1,PubChem,L-histidine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1/f/h9-10H",,,,,,,,,,,,,no,yes,C6 H9 N3 O2,155.1545600000,155.069476549,161.089605576,158.060581228,161.089605576,bmst000261.png,png,,,bmst000261.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000262,36153,1,PubChem,L-glutamine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/f/h9H,7H2",,,,,,,,,,,,,no,no,C5 H10 N2 O3,146.1445000000,146.069142198,151.085916387,148.063211984,151.085916387,bmst000262.png,png,,,bmst000262.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000263,36163,1,PubChem,L-glutamic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/f/h7,9H",,,,,,,,,,,,,no,no,C5 H9 N O4,147.1292600000,147.053157782,152.069931972,148.050192676,152.069931972,bmst000263.png,png,,,bmst000263.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000264,36173,1,PubChem,L-cystine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1/f/h9,11H",,,,,,,,,,,,,no,no,C6 H12 N2 O4 S2,240.3004800000,240.023848264,246.043977291,242.01791805,246.043977291,bmst000264.png,png,,,bmst000264.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000265,36183,1,PubChem,L-cysteine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1/f/h5H",,,,,,,,,,,,,no,no,C3 H7 N O2 S,121.1581800000,121.019749164,124.029813677,122.016784057,124.029813677,bmst000265.png,png,,,bmst000265.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000266,36193,1,PubChem,L(-)-Carnitine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1",,,,,,,,,,,,,no,no,C7 H15 N O3,161.1989000000,161.105193353,168.128677218,162.102228246,168.128677218,bmst000266.png,png,,,bmst000266.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000267,36203,1,PubChem,L-Canavanine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1/f/h10H,7-8H2",,,,,,,,,,,,,no,no,C5 H12 N4 O3,176.1737800000,176.090940272,181.107714461,180.079079845,181.107714461,bmst000267.png,png,,,bmst000267.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000268,36213,1,PubChem,L-aspartic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1/f/h6,8H",,,,,,,,,,,,,no,no,C4 H7 N O4,133.1026800000,133.037507718,137.05092707,134.034542612,137.05092707,bmst000268.png,png,,,bmst000268.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000269,36223,1,PubChem,L-asparagine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1/f/h8H,6H2",,,,,,,,,,,,,no,no,C4 H8 N2 O3,132.1179200000,132.053492133,136.066911485,134.04756192,136.066911485,bmst000269.png,png,,,bmst000269.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000270,36233,1,PubChem,L-arginine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1/f/h11H,8-9H2",,,,,,,,,,,,,no,no,C6 H14 N4 O2,174.2009600000,174.111675714,180.131804741,178.099815287,180.131804741,bmst000270.png,png,,,bmst000270.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000271,36243,1,PubChem,L-(-) arabitol,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1",,,,,,,,,,,,,no,no,C5 H12 O5,152.1457800000,152.068473496,157.085247685,152.068473496,157.085247685,bmst000271.png,png,,,bmst000271.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000272,36253,1,PubChem,L-alanine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/f/h5H",,,,,,,,,,,,,no,no,C3 H7 N O2,89.0931800000,89.0476784741,92.0577429875,90.0447133673,92.0577429875,bmst000272.png,png,,,bmst000272.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000273,36263,1,PubChem,ITP,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h11,18-19,21,23H",,,,,,,,,,,,,no,yes,C10 H15 N4 O14 P3,508.1657830000,507.979760742,518.01330912,511.967900314,518.01330912,bmst000273.png,png,,,bmst000273.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000274,36273,1,PubChem,Hydroquinone,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",,,,,,,,,,,,,no,yes,C6 H6 O2,110.1106400000,110.036779437,116.056908464,110.036779437,116.056908464,bmst000274.png,png,,,bmst000274.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000275,36283,1,PubChem,Methanol,non-polymer,,,,,,,,,,,,,,,,"InChI=1/CH4O/c1-2/h2H,1H3",,,,,,,,,,,,,no,no,C H4 O,32.0418600000,32.0262147505,33.0295695883,32.0262147505,33.0295695883,bmst000275.png,png,,,bmst000275.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000276,36293,1,PubChem,N-Acetylneuraminic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11u/m0/s1/f/h12,18H",,,,,,,,,,,,,no,no,C11 H19 N O9,309.2698600000,309.105981214,320.14288443,310.103016107,320.14288443,bmst000276.png,png,,,bmst000276.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000277,36303,1,PubChem,Nicotinamide,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)/f/h7H2",,,,,,,,,,,,,no,yes,C6 H6 N2 O,122.1246400000,122.048012825,128.068141852,124.042082611,128.068141852,bmst000277.png,png,,,bmst000277.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000278,36313,1,PubChem,Orotate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/f/h6-7,9H",,,,,,,,,,,,,no,yes,C5 H4 N2 O4,156.0962600000,156.017106627,161.033880816,158.011176414,161.033880816,bmst000278.png,png,,,bmst000278.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000279,36323,1,PubChem,Oxalosuccinate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)/f/h7,10,12H",,,,,,,,,,,,,no,no,C6 H6 O7,190.1076400000,190.011352547,196.031481574,190.011352547,196.031481574,bmst000279.png,png,,,bmst000279.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000280,36333,1,PubChem,Pantothenate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1/f/h10,12H",,,,,,,,,,,,,no,no,C9 H17 N O5,219.2349800000,219.110672661,228.140866202,220.107707555,228.140866202,bmst000280.png,png,,,bmst000280.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000281,36343,1,PubChem,Phenol,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",,,,,,,,,,,,,no,yes,C6 H6 O,94.1112400000,94.0418648147,100.061993841,94.0418648147,100.061993841,bmst000281.png,png,,,bmst000281.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000282,36353,1,PubChem,Pyridoxine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3",,,,,,,,,,,,,no,yes,C8 H11 N O3,169.1778400000,169.073893225,177.100731927,170.070928118,177.100731927,bmst000282.png,png,,,bmst000282.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000283,36363,1,PubChem,(R)-Lactate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1/f/h5H",,,,,,,,,,,,,no,no,C3 H6 O3,90.0779400000,90.0316940589,93.0417585723,90.0316940589,93.0417585723,bmst000283.png,png,,,bmst000283.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000284,36373,1,PubChem,S-Adenosyl-L-homocysteine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1/f/h23H,16H2",,,,,,,,,,,,,no,yes,C14 H20 N6 O5 S,384.4108000000,384.121588474,398.168556203,390.103797833,398.168556203,bmst000284.png,png,,,bmst000284.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000285,36383,1,PubChem,s-(5'-adenosyl)-L-methionine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1/f/h17H2",,,,,,,,,,,,,no,yes,C15 H22 N6 O5 S,398.4373800000,398.137238538,413.187561105,404.119447897,413.187561105,bmst000285.png,png,,,bmst000285.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000286,36393,1,PubChem,Salicylate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/f/h9H",,,,,,,,,,,,,no,yes,C7 H6 O3,138.1207400000,138.031694059,145.055177923,138.031694059,145.055177923,bmst000286.png,png,,,bmst000286.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000287,36403,1,PubChem,Selenomethionine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/f/h7H",,,,,,,,,,,,,no,no,C5 H11 N O2 Se,196.1063400000,196.995500402,202.012274591,197.992535296,202.012274591,bmst000287.png,png,,,bmst000287.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000288,36413,1,PubChem,Thiamin,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1/f/h13H2",,,,,,,,,,,,,no,yes,C12 H17 N4 O S +,265.3540314201,265.111758299,277.152016352,269.099897871,277.152016352,bmst000288.png,png,,,bmst000288.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000289,36423,1,PubChem,UDP,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h10,16-17,19H",,,,,,,,,,,,,no,yes,C9 H14 N2 O12 P2,404.1611820000,404.002196945,413.032390485,405.996266731,413.032390485,bmst000289.png,png,,,bmst000289.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000290,36433,1,PubChem,UDPglucuronate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1/f/h16,24,27,29H",,,,,,,,,,,,,no,yes,C15 H22 N2 O18 P2,580.2853020000,580.034284934,595.084607501,582.028354721,595.084607501,bmst000290.png,png,,,bmst000290.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000291,36443,1,PubChem,UMP,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h10,16-17H",,,,,,,,,,,,,no,yes,C9 H13 N2 O9 P,324.1812810000,324.035866537,333.066060077,326.029936323,333.066060077,bmst000291.png,png,,,bmst000291.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000292,36453,1,PubChem,UTP,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h10,16-17,19,21H",,,,,,,,,,,,,no,yes,C9 H15 N2 O15 P3,484.1410830000,483.968527353,492.998720894,485.96259714,492.998720894,bmst000292.png,png,,,bmst000292.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000293,36463,1,PubChem,Urocanate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/f/h8-9H",,,,,,,,,,,,,no,yes,C6 H6 N2 O2,138.1240400000,138.042927447,144.063056474,140.036997234,144.063056474,bmst000293.png,png,,,bmst000293.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000294,36473,1,PubChem,agmatine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)/f/h7-8H2",,,,,,,,,,,,,no,no,C5 H14 N4,130.1914600000,130.12184647,135.138620659,134.109986043,135.138620659,bmst000294.png,png,,,bmst000294.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000295,36483,1,PubChem,alpha-D-Galactose 1-phosphate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1/f/h11-12H",,,,,,,,,,,,,no,no,C6 H13 O9 P,260.1357810000,260.029718526,266.049847553,260.029718526,266.049847553,bmst000295.png,png,,,bmst000295.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000296,36493,1,PubChem,"alpha-D-Glucose 1,6-bisphosphate",non-polymer,,,,,,,,,,,,,,,,"InChI=1/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6-/m1/s1/f/h10-11,13-14H",,,,,,,,,,,,,no,no,C6 H14 O12 P2,340.1156820000,339.996048935,346.016177961,339.996048935,346.016177961,bmst000296.png,png,,,bmst000296.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000297,36503,1,PubChem,alpha-d-glucose-1-phosphate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1/f/h11-12H",,,,,,,,,,,,,no,no,C6 H13 O9 P,260.1357810000,260.029718526,266.049847553,260.029718526,266.049847553,bmst000297.png,png,,,bmst000297.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000298,36513,1,PubChem,alpha-ketoglutaric acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/f/h7,9H",,,,,,,,,,,,,no,no,C5 H6 O5,146.0981400000,146.021523303,151.038297492,146.021523303,151.038297492,bmst000298.png,png,,,bmst000298.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000299,36523,1,PubChem,alpha-naphthoic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)/f/h12H",,,,,,,,,,,,,no,yes,C11 H8 O2,172.1800200000,172.052429501,183.089332717,172.052429501,183.089332717,bmst000299.png,png,,,bmst000299.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000300,36533,1,PubChem,Amygdalin,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1",,,,,,,,,,,,,no,yes,C20 H27 N O11,457.4284800000,457.158410715,477.225507471,458.155445608,477.225507471,bmst000300.png,png,,,bmst000300.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000301,36543,1,PubChem,beta-alanine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)/f/h5H",,,,,,,,,,,,,no,no,C3 H7 N O2,89.0931800000,89.0476784741,92.0577429875,90.0447133673,92.0577429875,bmst000301.png,png,,,bmst000301.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000302,36553,1,PubChem,Betaine aldehyde,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1",,,,,,,,,,,,,no,no,C5 H12 N O +,102.1543314201,102.091340433,107.108114622,103.088375326,107.108114622,bmst000302.png,png,,,bmst000302.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000303,36563,1,PubChem,(+)-Biotin,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1/f/h11-13H",,,,,,,,,,,,,no,no,C10 H16 N2 O3 S,244.3106400000,244.08816308,254.121711458,246.082232867,254.121711458,bmst000303.png,png,,,bmst000303.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000304,36573,1,PubChem,citraconic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/f/h6,8H",,,,,,,,,,,,,no,no,C5 H6 O4,130.0987400000,130.026608681,135.04338287,130.026608681,135.04338287,bmst000304.png,png,,,bmst000304.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000305,36583,1,PubChem,creatine phosphate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)/f/h8,10-11H,5H2/b6-4+",,,,,,,,,,,,,no,no,C4 H10 N3 O5 P,211.1130610000,211.035806957,215.049226308,214.026911637,215.049226308,bmst000305.png,png,,,bmst000305.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000306,36593,1,PubChem,Creatinine,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)/f/h5H2",,,,,,,,,,,,,no,no,C4 H7 N3 O,113.1178800000,113.058911862,117.072331214,116.050016542,117.072331214,bmst000306.png,png,,,bmst000306.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000307,36603,1,PubChem,cyanuric acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)/f/h4-6H",,,,,,,,,,,,,no,yes,C3 H3 N3 O3,129.0742200000,129.017440978,132.027505492,132.008545658,132.027505492,bmst000307.png,png,,,bmst000307.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000308,36613,1,PubChem,Diethyl oxalacetate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C8H12O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h3-5H2,1-2H3",,,,,,,,,,,,,no,no,C8 H12 O5,188.1778800000,188.068473496,196.095312198,188.068473496,196.095312198,bmst000308.png,png,,,bmst000308.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000309,36623,1,PubChem,Dihydroxyacetone,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2",,,,,,,,,,,,,no,no,C3 H6 O3,90.0779400000,90.0316940589,93.0417585723,90.0316940589,93.0417585723,bmst000309.png,png,,,bmst000309.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000310,36633,1,PubChem,ethacrynic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)/f/h16H",,,,,,,,,,,,,no,yes,C13 H12 O4 Cl2,303.1379800000,302.011264294,315.054877185,302.011264294,315.054877185,bmst000310.png,png,,,bmst000310.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000311,36643,1,PubChem,Sodium Formate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/CH2O2/c2-1-3/h1H,(H,2,3)/f/h2H",,,,,,,,,,,,,no,no,C H2 O2,46.0253800000,46.0054793084,47.0088341462,46.0054793084,47.0088341462,bmst000311.png,png,,,bmst000311.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000312,36653,1,PubChem,"D-Galactono-1,4-lactone",non-polymer,,,,,,,,,,,,,,,,"InChI=1/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5-/m1/s1",,,,,,,,,,,,,no,no,C6 H10 O6,178.1400000000,178.047738054,184.06786708,178.047738054,184.06786708,bmst000312.png,png,,,bmst000312.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000313,36663,1,PubChem,Glycerol,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2",,,,,,,,,,,,,no,no,C3 H8 O3,92.0938200000,92.0473441231,95.0574086365,92.0473441231,95.0574086365,bmst000313.png,png,,,bmst000313.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000314,36673,1,PubChem,Glycogen,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1",,,,,,,,,,,,,no,no,C24 H42 O21,666.5776800000,666.221858412,690.302374519,666.221858412,690.302374519,bmst000314.png,png,,,bmst000314.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000315,36683,1,PubChem,Sodium glycolate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)/f/h4H",,,,,,,,,,,,,no,no,C2 H4 O3,76.0513600000,76.0160439947,78.0227536703,76.0160439947,78.0227536703,bmst000315.png,png,,,bmst000315.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000316,36693,1,PubChem,homogentisic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/f/h11H",,,,,,,,,,,,,no,yes,C8 H8 O4,168.1467200000,168.042258745,176.069097448,168.042258745,176.069097448,bmst000316.png,png,,,bmst000316.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000317,36703,1,PubChem,homovanillic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)/f/h11H",,,,,,,,,,,,,no,yes,C9 H10 O4,182.1733000000,182.057908809,191.08810235,182.057908809,191.08810235,bmst000317.png,png,,,bmst000317.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000318,36713,1,PubChem,Indole-3-Acetic Acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/f/h12H",,,,,,,,,,,,,no,yes,C10 H9 N O2,175.1839600000,175.063328538,185.096876916,176.060363431,185.096876916,bmst000318.png,png,,,bmst000318.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000319,36723,1,PubChem,Isethionic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)/f/h4H",,,,,,,,,,,,,no,no,C2 H6 O4 S,126.1316400000,125.998679371,128.005389047,125.998679371,128.005389047,bmst000319.png,png,,,bmst000319.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000320,36733,1,PubChem,isonicotinic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)/f/h8H",,,,,,,,,,,,,no,yes,C6 H5 N O2,123.1094000000,123.03202841,129.052157437,124.029063303,129.052157437,bmst000320.png,png,,,bmst000320.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000321,36743,1,PubChem,itaconic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)/f/h6,8H",,,,,,,,,,,,,no,no,C5 H6 O4,130.0987400000,130.026608681,135.04338287,130.026608681,135.04338287,bmst000321.png,png,,,bmst000321.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000322,36753,1,PubChem,Kanamycin,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7+,8-,9+,10-,11+,12+,13-,14-,15+,16-,17+,18-/m1/s1",,,,,,,,,,,,,no,no,C18 H36 N4 O11,484.4986400000,484.23805802,502.2984451,488.226197592,502.2984451,bmst000322.png,png,,,bmst000322.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000323,36763,1,PubChem,Maleic Acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-/f/h5,7H",,,,,,,,,,,,,no,no,C4 H4 O4,116.0721600000,116.010958617,120.024377968,116.010958617,120.024377968,bmst000323.png,png,,,bmst000323.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000324,36773,1,PubChem,malic_acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/f/h6,8H",,,,,,,,,,,,,no,no,C4 H6 O5,134.0874400000,134.021523303,138.034942654,134.021523303,138.034942654,bmst000324.png,png,,,bmst000324.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000325,36783,1,PubChem,alpha-D (+) Melibiose,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12+/m1/s1",,,,,,,,,,,,,no,no,C12 H22 O11,342.2964800000,342.116211549,354.156469603,342.116211549,354.156469603,bmst000325.png,png,,,bmst000325.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000326,36793,1,PubChem,Methyl 4-aminobutyrate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3",,,,,,,,,,,,,no,no,C5 H11 N O2,117.1463400000,117.078978603,122.095752792,118.076013496,122.095752792,bmst000326.png,png,,,bmst000326.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000327,36803,1,PubChem,Methyl N-acetyl-alpha-D-glucosaminide,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7-,8-,9+/m1/s1/f/h10H",,,,,,,,,,,,,no,no,C9 H17 N O6,235.2343800000,235.105587284,244.135780824,236.102622177,244.135780824,bmst000327.png,png,,,bmst000327.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000328,36813,1,PubChem,3-methyl-2-oxobutinoic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)/f/h7H",,,,,,,,,,,,,no,no,C5 H8 O3,116.1152200000,116.047344123,121.064118312,116.047344123,121.064118312,bmst000328.png,png,,,bmst000328.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000329,36823,1,PubChem,oxalate,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/f/h3,5H",,,,,,,,,,,,,no,no,C2 H2 O4,90.0348800000,89.9953085526,92.0020182282,89.9953085526,92.0020182282,bmst000329.png,png,,,bmst000329.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000330,36833,1,PubChem,phenylacetic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/f/h9H",,,,,,,,,,,,,no,yes,C8 H8 O2,136.1479200000,136.052429501,144.079268203,136.052429501,144.079268203,bmst000330.png,png,,,bmst000330.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000332,36843,1,PubChem,phosphoenolpyruvic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-1/fC3H4O6P/h4,6H/q-1",,,,,,,,,,,,,no,no,C3 H4 O6 P -,167.0345695799,166.975097951,169.985162464,166.975097951,169.985162464,bmst000332.png,png,,,bmst000332.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000333,36853,1,PubChem,Polygalacturonic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1/f/h10H",,,,,,,,,,,,,no,no,C6 H10 O7,194.1394000000,194.042652676,200.062781702,194.042652676,200.062781702,bmst000333.png,png,,,bmst000333.mol,mol,,,,,,,,,,,,,,,,
chem_comp,chem_comp_1,bmst000334,36863,1,PubChem,Propionic acid,non-polymer,,,,,,,,,,,,,,,,"InChI=1/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/f/h4H",,,,,,,,,,,,,no,no,C3 H6 O2,74.0785400000,74.0367794368,77.0468439502,74.0367794368,77.0468439502,bmst000334.png,png,,,bmst000334.mol,mol,,,,,,,,,,,,,,,,