data_bmse000935 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000935 _Entry.Title ADP _Entry.Version_type update _Entry.Submission_date 2012-03-27 _Entry.Accession_date 2012-03-27 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-03-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.21 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name ADP loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre F. ? ? bmse000935 2 Mark Anderson M. E. ? bmse000935 3 John Markley J. L. ? bmse000935 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "National Magnetic Facility at Madison" NMRFAM bmse000935 2 metabolomics "Biological Magnetic Resonance Bank" BMRB bmse000935 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2012-03-27 2012-03-27 original BMRB "Original spectra from BMRB" bmse000935 2 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 144080936 to database loop" bmse000935 3 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000935 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000935 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. ? bmse000935 1 2 T. Barrett T. ? ? bmse000935 1 3 D. Benson D. A. ? bmse000935 1 4 S. Bryant S. H. ? bmse000935 1 5 K. Canese K. ? ? bmse000935 1 6 V. Chetvenin V. ? ? bmse000935 1 7 D. Church D. M. ? bmse000935 1 8 M. DiCuccio M. ? ? bmse000935 1 9 R. Edgar R. ? ? bmse000935 1 10 S. Federhen S. ? ? bmse000935 1 11 L. Geer L. Y. ? bmse000935 1 12 W. Helmberg W. ? ? bmse000935 1 13 Y. Kapustin Y. ? ? bmse000935 1 14 D. Kenton D. L. ? bmse000935 1 15 O. Khovayko O. ? ? bmse000935 1 16 D. Lipman D. J. ? bmse000935 1 17 T. Madden T. L. ? bmse000935 1 18 D. Maglott D. R. ? bmse000935 1 19 J. Ostell J. ? ? bmse000935 1 20 K. Pruitt K. D. ? bmse000935 1 21 G. Schuler G. D. ? bmse000935 1 22 L. Schriml L. M. ? bmse000935 1 23 E. Sequeira E. ? ? bmse000935 1 24 S. Sherry S. T. ? bmse000935 1 25 K. Sirotkin K. ? ? bmse000935 1 26 A. Souvorov A. ? ? bmse000935 1 27 G. Starchenko G. ? ? bmse000935 1 28 T. Suzek T. O. ? bmse000935 1 29 R. Tatusov R. ? ? bmse000935 1 30 T. Tatusova T. A. ? bmse000935 1 31 L. Bagner L. ? ? bmse000935 1 32 E. Yaschenko E. ? ? bmse000935 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000935 _Assembly.ID 1 _Assembly.Name ADP _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 ADP 1 $ADP yes native no no . . . bmse000935 1 stop_ save_ save_ADP _Entity.Sf_category entity _Entity.Sf_framecode ADP _Entity.Entry_ID bmse000935 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name ADP _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000935 1 stop_ save_ save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse000935 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $ADP . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000935 1 stop_ save_ save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse000935 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $ADP . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000935 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000935 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name ADP _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; 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 ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H15 N5 O10 P2' _Chem_comp.Formula_weight 427.2011220000 _Chem_comp.Formula_mono_iso_wt_nat 427.029414749 _Chem_comp.Formula_mono_iso_wt_13C 437.062963127 _Chem_comp.Formula_mono_iso_wt_15N 432.014589215 _Chem_comp.Formula_mono_iso_wt_13C_15N 442.0481375925 _Chem_comp.Image_file_name standards/ADP/lit/3310.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/ADP/lit/3310.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Adenosindiphosphorsaeure synonym bmse000935 1 ADP synonym bmse000935 1 "Adenosine 5'-pyrophosphate" synonym bmse000935 1 "Adenosine-5'-diphosphat" synonym bmse000935 1 "Adenosine diphosphate" synonym bmse000935 1 "Adenosine 5'-diphosphoric acid" synonym bmse000935 1 "Adenosine-5'-diphosphate" synonym bmse000935 1 "Adenosine diphosphoric acid" synonym bmse000935 1 "ADP (nucleotide)" synonym bmse000935 1 "Ado-5'-P-P" synonym bmse000935 1 "Adenosine 5'-(trihydrogen diphosphate)" synonym bmse000935 1 "Adenosine 5'-diphosphate" synonym bmse000935 1 "Adenosine pyrophosphate" synonym bmse000935 1 "Adenosine 5'-pyrophosphoric acid" synonym bmse000935 1 "5'-Adenylphosphoric acid" synonym bmse000935 1 "5'-Adp" synonym bmse000935 1 "ADENOSINE, 5'-(TRIHYDROGEN PYROPHOSPHATE)" synonym bmse000935 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID ; [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC bmse000935 1 ; [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_TRADITIONAL bmse000935 1 ; [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_CAS bmse000935 1 ; [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_OPENEYE bmse000935 1 ; [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_SYSTEMATIC bmse000935 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O bmse000935 1 canonical C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O bmse000935 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C ? ? ? ? 2.0000 -1.0551 bmse000935 1 C2 C ? ? ? ? 5.2619 -1.5551 bmse000935 1 C3 C ? ? ? ? 6.7523 2.0939 bmse000935 1 C4 C ? ? ? ? 3.7321 -2.0551 bmse000935 1 C5 C ? ? ? ? 2.8660 -2.5551 bmse000935 1 C6 C ? ? ? ? 3.7321 -1.0551 bmse000935 1 C7 C ? ? ? ? 5.9423 1.5075 bmse000935 1 C8 C ? ? ? ? 4.9917 1.8182 bmse000935 1 C9 C ? ? ? ? 4.4025 1.0102 bmse000935 1 C10 C ? ? ? ? 4.9889 0.2002 bmse000935 1 N11 N ? ? ? ? 2.8660 -3.5551 bmse000935 1 N12 N ? ? ? ? 2.0000 -2.0551 bmse000935 1 N13 N ? ? ? ? 2.8660 -0.5551 bmse000935 1 N14 N ? ? ? ? 4.6783 -2.3598 bmse000935 1 N15 N ? ? ? ? 4.6783 -0.7504 bmse000935 1 O16 O ? ? ? ? 4.6844 2.7698 bmse000935 1 O17 O ? ? ? ? 3.4025 1.0119 bmse000935 1 O18 O ? ? ? ? 11.1109 2.0417 bmse000935 1 O19 O ? ? ? ? 10.6063 3.3629 bmse000935 1 O20 O ? ? ? ? 9.0615 1.4619 bmse000935 1 O21 O ? ? ? ? 9.7897 1.5372 bmse000935 1 O22 O ? ? ? ? 7.8888 3.0820 bmse000935 1 O23 O ? ? ? ? 5.9405 0.5075 bmse000935 1 O24 O ? ? ? ? 7.6651 1.6856 bmse000935 1 O25 O ? ? ? ? 9.2852 2.8584 bmse000935 1 P26 P ? ? ? ? 10.1980 2.4500 bmse000935 1 P27 P ? ? ? ? 8.4752 2.2720 bmse000935 1 H28 H ? ? ? ? 1.4631 -0.7451 bmse000935 1 H29 H ? ? ? ? 5.8819 -1.5551 bmse000935 1 H30 H ? ? ? ? 7.0999 2.6073 bmse000935 1 H31 H ? ? ? ? 6.3070 2.5254 bmse000935 1 H32 H ? ? ? ? 6.4942 1.2251 bmse000935 1 H33 H ? ? ? ? 5.4309 2.2558 bmse000935 1 H34 H ? ? ? ? 4.1220 1.5631 bmse000935 1 H35 H ? ? ? ? 5.4266 -0.2390 bmse000935 1 H36 H ? ? ? ? 2.3291 -3.8651 bmse000935 1 H37 H ? ? ? ? 3.4030 -3.8651 bmse000935 1 H38 H ? ? ? ? 5.1000 3.2298 bmse000935 1 H39 H ? ? ? ? 3.0935 1.5494 bmse000935 1 H40 H ? ? ? ? 11.6131 2.4053 bmse000935 1 H41 H ? ? ? ? 10.2428 3.8651 bmse000935 1 H42 H ? ? ? ? 8.8084 0.8960 bmse000935 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse000935 1 C2 C2 BMRB bmse000935 1 C3 C3 BMRB bmse000935 1 C4 C4 BMRB bmse000935 1 C5 C5 BMRB bmse000935 1 C6 C6 BMRB bmse000935 1 C7 C7 BMRB bmse000935 1 C8 C8 BMRB bmse000935 1 C9 C9 BMRB bmse000935 1 C10 C10 BMRB bmse000935 1 N11 N11 BMRB bmse000935 1 N12 N12 BMRB bmse000935 1 N13 N13 BMRB bmse000935 1 N14 N14 BMRB bmse000935 1 N15 N15 BMRB bmse000935 1 O16 O16 BMRB bmse000935 1 O17 O17 BMRB bmse000935 1 O18 O18 BMRB bmse000935 1 O19 O19 BMRB bmse000935 1 O20 O20 BMRB bmse000935 1 O21 O21 BMRB bmse000935 1 O22 O22 BMRB bmse000935 1 O23 O23 BMRB bmse000935 1 O24 O24 BMRB bmse000935 1 O25 O25 BMRB bmse000935 1 P26 P26 BMRB bmse000935 1 P27 P27 BMRB bmse000935 1 H28 H28 BMRB bmse000935 1 H29 H29 BMRB bmse000935 1 H30 H30 BMRB bmse000935 1 H31 H31 BMRB bmse000935 1 H32 H32 BMRB bmse000935 1 H33 H33 BMRB bmse000935 1 H34 H34 BMRB bmse000935 1 H35 H35 BMRB bmse000935 1 H36 H36 BMRB bmse000935 1 H37 H37 BMRB bmse000935 1 H38 H38 BMRB bmse000935 1 H39 H39 BMRB bmse000935 1 H40 H40 BMRB bmse000935 1 H41 H41 BMRB bmse000935 1 H42 H42 BMRB bmse000935 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent DOUB C1 N12 ? bmse000935 1 2 covalent SING C1 N13 ? bmse000935 1 3 covalent SING C1 H28 ? bmse000935 1 4 covalent DOUB C2 N14 ? bmse000935 1 5 covalent SING C2 N15 ? bmse000935 1 6 covalent SING C2 H29 ? bmse000935 1 7 covalent SING C7 C3 ? bmse000935 1 8 covalent SING C3 O24 ? bmse000935 1 9 covalent SING C3 H30 ? bmse000935 1 10 covalent SING C3 H31 ? bmse000935 1 11 covalent DOUB C4 C5 ? bmse000935 1 12 covalent SING C4 C6 ? bmse000935 1 13 covalent SING C4 N14 ? bmse000935 1 14 covalent SING C5 N11 ? bmse000935 1 15 covalent SING C5 N12 ? bmse000935 1 16 covalent DOUB C6 N13 ? bmse000935 1 17 covalent SING C6 N15 ? bmse000935 1 18 covalent SING C7 C8 ? bmse000935 1 19 covalent SING C7 O23 ? bmse000935 1 20 covalent SING C7 H32 ? bmse000935 1 21 covalent SING C8 C9 ? bmse000935 1 22 covalent SING C8 O16 ? bmse000935 1 23 covalent SING C8 H33 ? bmse000935 1 24 covalent SING C9 C10 ? bmse000935 1 25 covalent SING C9 O17 ? bmse000935 1 26 covalent SING C9 H34 ? bmse000935 1 27 covalent SING C10 N15 ? bmse000935 1 28 covalent SING C10 O23 ? bmse000935 1 29 covalent SING C10 H35 ? bmse000935 1 30 covalent SING N11 H36 ? bmse000935 1 31 covalent SING N11 H37 ? bmse000935 1 32 covalent SING O16 H38 ? bmse000935 1 33 covalent SING O17 H39 ? bmse000935 1 34 covalent SING O18 P26 ? bmse000935 1 35 covalent SING O18 H40 ? bmse000935 1 36 covalent SING O19 P26 ? bmse000935 1 37 covalent SING O19 H41 ? bmse000935 1 38 covalent SING O20 P27 ? bmse000935 1 39 covalent SING O20 H42 ? bmse000935 1 40 covalent DOUB O21 P26 ? bmse000935 1 41 covalent DOUB O22 P27 ? bmse000935 1 42 covalent SING O24 P27 ? bmse000935 1 43 covalent SING O25 P26 ? bmse000935 1 44 covalent SING O25 P27 ? bmse000935 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 144080936 sid ? ADP ? "matching entry" ? bmse000935 1 no PubChem 148877 sid ? ADP ? "matching entry" ? bmse000935 1 no PubChem 6022 cid ? ADP ? "matching entry" ? bmse000935 1 no PubChem 3310 sid ? ADP ? "matching entry" ? bmse000935 1 no KEGG C00008 "compound ID" ? ADP ? "matching entry" ? bmse000935 1 no "CAS Registry" 58-64-0 "registry number" ? ADP ? "matching entry" ? bmse000935 1 no "CAS Registry" 84412-16-8 "registry number" ? ADP ? "matching entry" ? bmse000935 1 no CHEBI 16761 ? ? ADP ? "matching entry" ? bmse000935 1 no "Beilstein Handbook Reference" 4-26-00-03629 ? ? ADP ? "matching entry" ? bmse000935 1 no EINECS 200-392-5 ? ? ADP ? "matching entry" ? bmse000935 1 no PDB ADP "Chemical Component" ? ADP ? "matching entry" ? bmse000935 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000935 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000935 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 ADP "natural abundance" 1 $ADP ? Solute 100 ? ? mM ? sigma "Adenosine 5?-diphosphate sodium salt" ? bmse000935 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000935 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000935 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000935 1 5 DSS ? ? ? ? Reference 1 ? ? % ? ? ? ? bmse000935 1 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000935 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 ? pH bmse000935 1 temperature 298 ? K bmse000935 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000935 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000935 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000935 1 Processing bmse000935 1 "Data analysis" bmse000935 1 "Peak picking" bmse000935 1 stop_ save_ save_Bruker_DMX_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_600 _NMR_spectrometer.Entry_ID bmse000935 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 600 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000935 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000935 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000935 1 3 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000935 1 4 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000935 1 5 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000935 1 6 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000935 1 7 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000935 1 8 "2D [1H,13C]-HMQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000935 1 9 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000935 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/ADP/nmr/bmse000935/1H/* "Time-domain (raw spectral data)" ? bmse000935 1 1 standards/ADP/nmr/bmse000935/spectra_png/1H/00.png "Spectral image" ? bmse000935 1 1 standards/ADP/nmr/bmse000935/spectra_png/1H/01.png "Spectral image" ? bmse000935 1 1 standards/ADP/nmr/bmse000935/spectra_png/1H/02.png "Spectral image" ? bmse000935 1 2 standards/ADP/nmr/bmse000935/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000935 1 2 standards/ADP/nmr/bmse000935/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000935 1 2 standards/ADP/nmr/bmse000935/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000935 1 3 standards/ADP/nmr/bmse000935/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000935 1 3 standards/ADP/nmr/bmse000935/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000935 1 4 standards/ADP/nmr/bmse000935/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000935 1 4 standards/ADP/nmr/bmse000935/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000935 1 4 standards/ADP/nmr/bmse000935/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000935 1 5 standards/ADP/nmr/bmse000935/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000935 1 5 standards/ADP/nmr/bmse000935/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000935 1 5 standards/ADP/nmr/bmse000935/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000935 1 6 standards/ADP/nmr/bmse000935/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000935 1 6 standards/ADP/nmr/bmse000935/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000935 1 6 standards/ADP/nmr/bmse000935/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000935 1 7 standards/ADP/nmr/bmse000935/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000935 1 7 standards/ADP/nmr/bmse000935/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000935 1 7 standards/ADP/nmr/bmse000935/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000935 1 8 standards/ADP/nmr/bmse000935/1H_13C_HMQC/* "Time-domain (raw spectral data)" ? bmse000935 1 8 standards/ADP/nmr/bmse000935/spectra_png/1H_13C_HMQC/00.png "Spectral image" ? bmse000935 1 8 standards/ADP/nmr/bmse000935/spectra_png/1H_13C_HMQC/01.png "Spectral image" ? bmse000935 1 9 standards/ADP/nmr/bmse000935/1H_13C_HSQC_SW_small/* "Time-domain (raw spectral data)" ? bmse000935 1 9 standards/ADP/nmr/bmse000935/spectra_png/1H_13C_HSQC_SW_small/00.png "Spectral image" ? bmse000935 1 9 standards/ADP/nmr/bmse000935/spectra_png/1H_13C_HSQC_SW_small/01.png "Spectral image" ? bmse000935 1 stop_ save_ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000935 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000935 1 C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000935 1 stop_ save_ save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000935 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 9615.38461538462 ? ? bmse000935 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000935 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000935 1 2 ? ? bmse000935 1 3 ? ? bmse000935 1 4 ? ? bmse000935 1 5 ? ? bmse000935 1 6 ? ? bmse000935 1 7 ? ? bmse000935 1 8 ? ? bmse000935 1 9 ? ? bmse000935 1 10 ? ? bmse000935 1 11 ? ? bmse000935 1 12 ? ? bmse000935 1 13 ? ? bmse000935 1 14 ? ? bmse000935 1 15 ? ? bmse000935 1 16 ? ? bmse000935 1 17 ? ? bmse000935 1 18 ? ? bmse000935 1 19 ? ? bmse000935 1 20 ? ? bmse000935 1 21 ? ? bmse000935 1 22 ? ? bmse000935 1 23 ? ? bmse000935 1 24 ? ? bmse000935 1 25 ? ? bmse000935 1 26 ? ? bmse000935 1 27 ? ? bmse000935 1 28 ? ? bmse000935 1 29 ? ? bmse000935 1 30 ? ? bmse000935 1 31 ? ? bmse000935 1 32 ? ? bmse000935 1 33 ? ? bmse000935 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 8.66 ? Height bmse000935 1 2 9.21 ? Height bmse000935 1 3 14.78 ? Height bmse000935 1 4 12.98 ? Height bmse000935 1 5 9.02 ? Height bmse000935 1 6 8.82 ? Height bmse000935 1 7 1.14 ? Height bmse000935 1 8 2.09 ? Height bmse000935 1 9 1.27 ? Height bmse000935 1 10 2.04 ? Height bmse000935 1 11 4.03 ? Height bmse000935 1 12 2.37 ? Height bmse000935 1 13 3.56 ? Height bmse000935 1 14 6.14 ? Height bmse000935 1 15 3.41 ? Height bmse000935 1 16 2.48 ? Height bmse000935 1 17 3.27 ? Height bmse000935 1 18 2.60 ? Height bmse000935 1 19 4.74 ? Height bmse000935 1 20 4.85 ? Height bmse000935 1 21 3.60 ? Height bmse000935 1 22 1.37 ? Height bmse000935 1 23 1.46 ? Height bmse000935 1 24 3.05 ? Height bmse000935 1 25 3.22 ? Height bmse000935 1 26 3.47 ? Height bmse000935 1 27 4.23 ? Height bmse000935 1 28 1.62 ? Height bmse000935 1 29 1.74 ? Height bmse000935 1 30 2.50 ? Height bmse000935 1 31 4.84 ? Height bmse000935 1 32 4.09 ? Height bmse000935 1 33 2.20 ? Height bmse000935 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 8.5422 ? bmse000935 1 2 1 8.4672 ? bmse000935 1 3 1 8.0921 ? bmse000935 1 4 1 8.0902 ? bmse000935 1 5 1 6.0893 ? bmse000935 1 6 1 6.0811 ? bmse000935 1 7 1 4.7920 ? bmse000935 1 8 1 4.7830 ? bmse000935 1 9 1 4.7741 ? bmse000935 1 10 1 4.7455 ? bmse000935 1 11 1 4.7372 ? bmse000935 1 12 1 4.7288 ? bmse000935 1 13 1 4.6318 ? bmse000935 1 14 1 4.6239 ? bmse000935 1 15 1 4.6158 ? bmse000935 1 16 1 4.5316 ? bmse000935 1 17 1 4.5249 ? bmse000935 1 18 1 4.5170 ? bmse000935 1 19 1 4.4031 ? bmse000935 1 20 1 4.3991 ? bmse000935 1 21 1 4.3900 ? bmse000935 1 22 1 4.2964 ? bmse000935 1 23 1 4.2905 ? bmse000935 1 24 1 4.2815 ? bmse000935 1 25 1 4.2766 ? bmse000935 1 26 1 4.2713 ? bmse000935 1 27 1 4.2516 ? bmse000935 1 28 1 4.2378 ? bmse000935 1 29 1 4.2315 ? bmse000935 1 30 1 4.0566 ? bmse000935 1 31 1 4.0498 ? bmse000935 1 32 1 4.0441 ? bmse000935 1 33 1 4.0352 ? bmse000935 1 stop_ save_