data_bmse000365 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000365 _Entry.Title arbutin _Entry.Version_type update _Entry.Submission_date 2008-01-21 _Entry.Accession_date 2008-01-21 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-01-21 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name arbutin loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre ? ? bmse000365 2 Mark Anderson E. ? bmse000365 3 John Markley L. ? bmse000365 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "Madison Metabolomics Consortium" MMC bmse000365 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000365 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 12 bmse000365 "1H chemical shifts" 11 bmse000365 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2008-01-21 2008-01-21 original BMRB "Original spectra from MMC" bmse000365 2 2008-01-22 2008-01-22 update BMRB "bug fix: accounted for HSQC and/or HMBC" bmse000365 3 2008-02-28 2008-02-28 update BMRB "Fixed mismatch between software ids and framecodes" bmse000365 4 2008-03-25 2008-03-25 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000365 5 2008-04-24 2008-04-24 update BMRB "set _Peak_char.Type values to enumerated values" bmse000365 6 2008-07-09 2008-07-09 update BMRB "fixed misplaced 2D coordinates" bmse000365 7 2008-10-21 2008-10-21 update BMRB "Fixed IUPAC erroneous IUPAC names" bmse000365 8 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000365 9 2008-10-28 2008-10-28 update BMRB "added image and structure file paths" bmse000365 10 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000365 11 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000365 12 2010-11-11 2010-11-11 update BMRB "Reset sweep widths to those found in parameter files" bmse000365 13 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000365 14 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000365 15 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000365 16 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000365 17 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000365 18 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000365 19 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165161 to database loop" bmse000365 20 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000365 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000365 _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. ? bmse000365 1 2 T. Barrett T. ? ? bmse000365 1 3 D. Benson D. A. ? bmse000365 1 4 S. Bryant S. H. ? bmse000365 1 5 K. Canese K. ? ? bmse000365 1 6 V. Chetvenin V. ? ? bmse000365 1 7 D. Church D. M. ? bmse000365 1 8 M. DiCuccio M. ? ? bmse000365 1 9 R. Edgar R. ? ? bmse000365 1 10 S. Federhen S. ? ? bmse000365 1 11 L. Geer L. Y. ? bmse000365 1 12 W. Helmberg W. ? ? bmse000365 1 13 Y. Kapustin Y. ? ? bmse000365 1 14 D. Kenton D. L. ? bmse000365 1 15 O. Khovayko O. ? ? bmse000365 1 16 D. Lipman D. J. ? bmse000365 1 17 T. Madden T. L. ? bmse000365 1 18 D. Maglott D. R. ? bmse000365 1 19 J. Ostell J. ? ? bmse000365 1 20 K. Pruitt K. D. ? bmse000365 1 21 G. Schuler G. D. ? bmse000365 1 22 L. Schriml L. M. ? bmse000365 1 23 E. Sequeira E. ? ? bmse000365 1 24 S. Sherry S. T. ? bmse000365 1 25 K. Sirotkin K. ? ? bmse000365 1 26 A. Souvorov A. ? ? bmse000365 1 27 G. Starchenko G. ? ? bmse000365 1 28 T. Suzek T. O. ? bmse000365 1 29 R. Tatusov R. ? ? bmse000365 1 30 T. Tatusova T. A. ? bmse000365 1 31 L. Bagner L. ? ? bmse000365 1 32 E. Yaschenko E. ? ? bmse000365 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000365 _Assembly.ID 1 _Assembly.Name arbutin _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 arbutin 1 $arbutin yes native no no . . . bmse000365 1 stop_ save_ save_arbutin _Entity.Sf_category entity _Entity.Sf_framecode arbutin _Entity.Entry_ID bmse000365 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name arbutin _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 bmse000365 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 bmse000365 _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 $arbutin . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000365 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 bmse000365 _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 $arbutin . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000365 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000365 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name arbutin _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000365 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; 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 ; _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 'C12 H16 O7' _Chem_comp.Formula_weight 272.25124 _Chem_comp.Formula_mono_iso_wt_nat 272.0896028683 _Chem_comp.Formula_mono_iso_wt_13C 284.1298609219 _Chem_comp.Formula_mono_iso_wt_15N 272.0896028683 _Chem_comp.Formula_mono_iso_wt_13C_15N 284.1298609219 _Chem_comp.Image_file_name standards/arbutin/lit/440936.png _Chem_comp.Image_file_format ? _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/arbutin/lit/440936.mol _Chem_comp.Struct_file_format ? _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 Uvasol synonym bmse000365 1 p-Arbutin synonym bmse000365 1 "Hydroquinone beta-D-glucopyranoside" synonym bmse000365 1 Ursin synonym bmse000365 1 Hydroquinone-O-beta-D-glucopyranoside synonym bmse000365 1 4-Hydroxyphenyl-.beta.-D-glucopyranoside synonym bmse000365 1 Arbutin synonym bmse000365 1 beta-Arbutin synonym bmse000365 1 Arbutoside synonym bmse000365 1 4-Hydroxyphenyl-beta-D-glucopyranoside synonym bmse000365 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,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol PUBCHEM_IUPAC_NAME bmse000365 1 (2S,3R,4S,5S,6R)-2-(4-hydroxyphenoxy)-6-methylol-tetrahydropyran-3,4,5-triol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000365 1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)tetrahydropyran-3,4,5-triol PUBCHEM_IUPAC_OPENEYE_NAME bmse000365 1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)tetrahydropyran-3,4,5-triol PUBCHEM_IUPAC_CAS_NAME bmse000365 1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000365 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O bmse000365 1 isomeric C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O bmse000365 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 O1 O ? ? ? ? 4.2690 -0.5000 bmse000365 1 O2 O ? ? ? ? 4.2690 -3.5000 bmse000365 1 O3 O ? ? ? ? 2.5369 -2.5000 bmse000365 1 O4 O ? ? ? ? 6.0010 -0.5000 bmse000365 1 O5 O ? ? ? ? 6.0010 -2.5000 bmse000365 1 O6 O ? ? ? ? 2.5369 0.5000 bmse000365 1 O7 O ? ? ? ? 6.0010 3.5000 bmse000365 1 C8 C ? ? ? ? 4.2690 -2.5000 bmse000365 1 C9 C ? ? ? ? 3.4030 -2.0000 bmse000365 1 C10 C ? ? ? ? 5.1350 -2.0000 bmse000365 1 C11 C ? ? ? ? 3.4030 -1.0000 bmse000365 1 C12 C ? ? ? ? 5.1350 -1.0000 bmse000365 1 C13 C ? ? ? ? 2.5369 -0.5000 bmse000365 1 C14 C ? ? ? ? 6.0010 0.5000 bmse000365 1 C15 C ? ? ? ? 6.8671 1.0000 bmse000365 1 C16 C ? ? ? ? 5.1350 1.0000 bmse000365 1 C17 C ? ? ? ? 6.8671 2.0000 bmse000365 1 C18 C ? ? ? ? 5.1350 2.0000 bmse000365 1 C19 C ? ? ? ? 6.0010 2.5000 bmse000365 1 H20 H ? ? ? ? 4.8059 -2.8100 bmse000365 1 H21 H ? ? ? ? 3.4030 -2.6200 bmse000365 1 H22 H ? ? ? ? 5.1350 -2.6200 bmse000365 1 H23 H ? ? ? ? 3.4030 -0.3800 bmse000365 1 H24 H ? ? ? ? 5.6719 -1.3100 bmse000365 1 H25 H ? ? ? ? 1.9264 -0.3923 bmse000365 1 H26 H ? ? ? ? 2.3249 -1.0826 bmse000365 1 H27 H ? ? ? ? 3.7321 -3.8100 bmse000365 1 H28 H ? ? ? ? 2.0000 -2.1900 bmse000365 1 H29 H ? ? ? ? 6.5380 -2.1900 bmse000365 1 H30 H ? ? ? ? 2.0000 0.8100 bmse000365 1 H31 H ? ? ? ? 7.4040 0.6900 bmse000365 1 H32 H ? ? ? ? 4.5981 0.6900 bmse000365 1 H33 H ? ? ? ? 7.4040 2.3100 bmse000365 1 H34 H ? ? ? ? 4.5981 2.3100 bmse000365 1 H35 H ? ? ? ? 6.5380 3.8100 bmse000365 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O1 O1 BMRB bmse000365 1 O2 O2 BMRB bmse000365 1 O3 O3 BMRB bmse000365 1 O4 O4 BMRB bmse000365 1 O5 O5 BMRB bmse000365 1 O6 O6 BMRB bmse000365 1 O7 O7 BMRB bmse000365 1 C8 C8 BMRB bmse000365 1 C9 C9 BMRB bmse000365 1 C10 C10 BMRB bmse000365 1 C11 C11 BMRB bmse000365 1 C12 C12 BMRB bmse000365 1 C13 C13 BMRB bmse000365 1 C14 C14 BMRB bmse000365 1 C15 C15 BMRB bmse000365 1 C16 C16 BMRB bmse000365 1 C17 C17 BMRB bmse000365 1 C18 C18 BMRB bmse000365 1 C19 C19 BMRB bmse000365 1 H20 H20 BMRB bmse000365 1 H21 H21 BMRB bmse000365 1 H22 H22 BMRB bmse000365 1 H23 H23 BMRB bmse000365 1 H24 H24 BMRB bmse000365 1 H25 H25 BMRB bmse000365 1 H26 H26 BMRB bmse000365 1 H27 H27 BMRB bmse000365 1 H28 H28 BMRB bmse000365 1 H29 H29 BMRB bmse000365 1 H30 H30 BMRB bmse000365 1 H31 H31 BMRB bmse000365 1 H32 H32 BMRB bmse000365 1 H33 H33 BMRB bmse000365 1 H34 H34 BMRB bmse000365 1 H35 H35 BMRB bmse000365 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 SING O1 C11 ? bmse000365 1 2 covalent SING O1 C12 ? bmse000365 1 3 covalent SING C8 O2 ? bmse000365 1 4 covalent SING O2 H27 ? bmse000365 1 5 covalent SING C9 O3 ? bmse000365 1 6 covalent SING O3 H28 ? bmse000365 1 7 covalent SING C12 O4 ? bmse000365 1 8 covalent SING O4 C14 ? bmse000365 1 9 covalent SING C10 O5 ? bmse000365 1 10 covalent SING O5 H29 ? bmse000365 1 11 covalent SING O6 C13 ? bmse000365 1 12 covalent SING O6 H30 ? bmse000365 1 13 covalent SING O7 C19 ? bmse000365 1 14 covalent SING O7 H35 ? bmse000365 1 15 covalent SING C8 C9 ? bmse000365 1 16 covalent SING C8 C10 ? bmse000365 1 17 covalent SING C8 H20 ? bmse000365 1 18 covalent SING C9 C11 ? bmse000365 1 19 covalent SING C9 H21 ? bmse000365 1 20 covalent SING C10 C12 ? bmse000365 1 21 covalent SING C10 H22 ? bmse000365 1 22 covalent SING C11 C13 ? bmse000365 1 23 covalent SING C11 H23 ? bmse000365 1 24 covalent SING C12 H24 ? bmse000365 1 25 covalent SING C13 H25 ? bmse000365 1 26 covalent SING C13 H26 ? bmse000365 1 27 covalent DOUB C14 C15 ? bmse000365 1 28 covalent SING C14 C16 ? bmse000365 1 29 covalent SING C15 C17 ? bmse000365 1 30 covalent SING C15 H31 ? bmse000365 1 31 covalent DOUB C16 C18 ? bmse000365 1 32 covalent SING C16 H32 ? bmse000365 1 33 covalent DOUB C17 C19 ? bmse000365 1 34 covalent SING C17 H33 ? bmse000365 1 35 covalent SING C18 C19 ? bmse000365 1 36 covalent SING C18 H34 ? bmse000365 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 85165161 sid ? arbutin ? "matching entry" ? bmse000365 1 no PubChem 440936 cid ? arbutin ? "matching entry" ? bmse000365 1 no PubChem 1181570 sid ? arbutin ? "matching entry" ? bmse000365 1 no PubChem 26613290 sid ? arbutin ? "matching entry" ? bmse000365 1 no PubChem 604356 sid ? arbutin ? "matching entry" ? bmse000365 1 no PubChem 8437 sid ? arbutin ? "matching entry" ? bmse000365 1 no PubChem 7992219 sid ? arbutin ? "matching entry" ? bmse000365 1 no PubChem 24890841 sid ? arbutin ? "matching entry" ? bmse000365 1 no PubChem 11493288 sid ? arbutin ? "matching entry" ? bmse000365 1 no PubChem 36884876 sid ? arbutin ? "matching entry" ? bmse000365 1 no "CAS Registry" 497-76-7 "registry number" ? arbutin ? "matching entry" ? bmse000365 1 no Sigma-Aldrich A4256_SIGMA ? ? arbutin ? "matching entry" ? bmse000365 1 no "CambridgeSoft Corporation" 677 ? ? arbutin ? "matching entry" ? bmse000365 1 no "Emory University Molecular Libraries Screening Center" SPECTRUM300539 ? ? arbutin ? "matching entry" ? bmse000365 1 no ZINC ZINC00518554 ? ? arbutin ? "matching entry" ? bmse000365 1 no ChemSpider 389765 ? ? arbutin ? "matching entry" ? bmse000365 1 no KEGG C06186 "compound ID" ? arbutin ? "matching entry" ? bmse000365 1 no NIAID 009897 ? ? arbutin ? "matching entry" ? bmse000365 1 yes MMCD cq_03485 ? ? arbutin ? "matching entry" ? bmse000365 1 yes MDL MFCD00016915 ? ? arbutin ? "matching entry" ? bmse000365 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 bmse000365 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000365 _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 arbutin "natural abundance" 1 $arbutin ? Solute 100 ? ? mM ? sigma arbutin n/a bmse000365 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000365 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000365 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000365 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000365 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 bmse000365 _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 bmse000365 1 temperature 298 ? K bmse000365 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000365 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000365 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000365 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000365 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000365 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000365 2 Processing bmse000365 2 "Data analysis" bmse000365 2 "Peak picking" bmse000365 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000365 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000365 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000365 3 "Peak picking" bmse000365 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000365 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Acorn NMR Inc." ? ? bmse000365 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000365 4 "Peak picking" bmse000365 4 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000365 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000365 _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_500 ? ? bmse000365 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000365 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000365 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000365 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000365 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000365 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000365 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/arbutin/nmr/bmse000365/1H/* "Time-domain (raw spectral data)" ? bmse000365 1 1 standards/arbutin/nmr/bmse000365/spectra_png/1H.png "Spectral image" ? bmse000365 1 2 standards/arbutin/nmr/bmse000365/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000365 1 2 standards/arbutin/nmr/bmse000365/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000365 1 3 standards/arbutin/nmr/bmse000365/13C/* "Time-domain (raw spectral data)" ? bmse000365 1 3 standards/arbutin/nmr/bmse000365/spectra_png/13C.png "Spectral image" ? bmse000365 1 4 standards/arbutin/nmr/bmse000365/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000365 1 4 standards/arbutin/nmr/bmse000365/spectra_png/DEPT_90.png "Spectral image" ? bmse000365 1 5 standards/arbutin/nmr/bmse000365/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000365 1 5 standards/arbutin/nmr/bmse000365/spectra_png/DEPT_135.png "Spectral image" ? bmse000365 1 6 standards/arbutin/nmr/bmse000365/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000365 1 6 standards/arbutin/nmr/bmse000365/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000365 1 7 standards/arbutin/nmr/bmse000365/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000365 1 7 standards/arbutin/nmr/bmse000365/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000365 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 bmse000365 _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 ? ? ? bmse000365 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000365 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. Tyr HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons or Trp HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000365 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err ? _Assigned_chem_shift_list.Chem_shift_13C_err ? _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 "1D 1H" 1 $sample_1 bmse000365 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000365 1 3 "1D 13C" 1 $sample_1 bmse000365 1 4 "1D DEPT90" 1 $sample_1 bmse000365 1 5 "1D DEPT135" 1 $sample_1 bmse000365 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000365 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000365 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 ? ? bmse000365 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C8 C 13 78.784 ? ? 4 ? ? ? C8 ? bmse000365 1 2 1 1 1 C9 C 13 72.154 ? ? 1 ? ? ? C9 ? bmse000365 1 3 1 1 1 C10 C 13 75.706 ? ? 1 ? ? ? C10 ? bmse000365 1 4 1 1 1 C11 C 13 78.292 ? ? 4 ? ? ? C11 ? bmse000365 1 5 1 1 1 C12 C 13 104.049 ? ? 1 ? ? ? C12 ? bmse000365 1 6 1 1 1 C13 C 13 63.257 ? ? 1 ? ? ? C13 ? bmse000365 1 7 1 1 1 C14 C 13 153.992 ? ? 3 ? ? ? C14 ? bmse000365 1 8 1 1 1 C15 C 13 118.956 ? ? 3 ? ? ? C15 ? bmse000365 1 9 1 1 1 C16 C 13 118.956 ? ? 3 ? ? ? C16 ? bmse000365 1 10 1 1 1 C17 C 13 121.151 ? ? 3 ? ? ? C17 ? bmse000365 1 11 1 1 1 C18 C 13 121.151 ? ? 3 ? ? ? C18 ? bmse000365 1 12 1 1 1 C19 C 13 153.122 ? ? 3 ? ? ? C19 ? bmse000365 1 13 1 1 1 H20 H 1 3.537 ? ? 4 ? ? ? H20 ? bmse000365 1 14 1 1 1 H21 H 1 3.537 ? ? 4 ? ? ? H21 ? bmse000365 1 15 1 1 1 H22 H 1 3.537 ? ? 4 ? ? ? H22 ? bmse000365 1 16 1 1 1 H23 H 1 3.537 ? ? 4 ? ? ? H23 ? bmse000365 1 17 1 1 1 H24 H 1 4.973 ? ? 1 ? ? ? H24 ? bmse000365 1 18 1 1 1 H25 H 1 3.916 ? ? 2 ? ? ? H25 ? bmse000365 1 19 1 1 1 H26 H 1 3.751 ? ? 2 ? ? ? H26 ? bmse000365 1 20 1 1 1 H31 H 1 6.867 ? ? 3 ? ? ? H31 ? bmse000365 1 21 1 1 1 H32 H 1 6.867 ? ? 3 ? ? ? H32 ? bmse000365 1 22 1 1 1 H33 H 1 7.048 ? ? 3 ? ? ? H33 ? bmse000365 1 23 1 1 1 H34 H 1 7.048 ? ? 3 ? ? ? H34 ? bmse000365 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse000365 1 1 4 bmse000365 1 2 7 bmse000365 1 2 12 bmse000365 1 3 18 bmse000365 1 3 19 bmse000365 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 bmse000365 _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" ? 7002.80112044818 ? ? bmse000365 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 2 $software_2 ? ? bmse000365 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000365 1 2 ? ? bmse000365 1 3 ? ? bmse000365 1 4 ? ? bmse000365 1 5 ? ? bmse000365 1 6 ? ? bmse000365 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 2 ? integration bmse000365 1 2 2 ? integration bmse000365 1 3 1 ? integration bmse000365 1 4 1 ? integration bmse000365 1 5 1 ? integration bmse000365 1 6 4 ? integration bmse000365 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.048 ? d bmse000365 1 2 1 6.867 ? d bmse000365 1 3 1 4.973 ? d bmse000365 1 4 1 3.916 ? dd bmse000365 1 5 1 3.751 ? dd bmse000365 1 6 1 3.537 ? m bmse000365 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 7.048 ? ? ? 1 1 1 H33 ? bmse000365 1 1 1 ? ? 7.048 ? ? ? 1 1 1 H34 ? bmse000365 1 2 1 ? ? 6.867 ? ? ? 1 1 1 H31 ? bmse000365 1 2 1 ? ? 6.867 ? ? ? 1 1 1 H32 ? bmse000365 1 3 1 ? ? 4.973 ? ? ? 1 1 1 H24 ? bmse000365 1 4 1 ? ? 3.916 ? ? ? 1 1 1 H25 ? bmse000365 1 4 1 ? ? 3.916 ? ? ? 1 1 1 H26 ? bmse000365 1 5 1 ? ? 3.751 ? ? ? 1 1 1 H25 ? bmse000365 1 5 1 ? ? 3.751 ? ? ? 1 1 1 H26 ? bmse000365 1 6 1 ? ? 3.537 ? ? ? 1 1 1 H20 ? bmse000365 1 6 1 ? ? 3.537 ? ? ? 1 1 1 H21 ? bmse000365 1 6 1 ? ? 3.537 ? ? ? 1 1 1 H22 ? bmse000365 1 6 1 ? ? 3.537 ? ? ? 1 1 1 H23 ? bmse000365 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 ? ? bmse000365 1 2 ? ? bmse000365 1 3 ? ? bmse000365 1 4 ? ? bmse000365 1 5 ? ? bmse000365 1 6 ? ? bmse000365 1 7 ? ? bmse000365 1 8 ? ? bmse000365 1 9 ? ? bmse000365 1 10 ? ? bmse000365 1 11 ? ? bmse000365 1 12 ? ? bmse000365 1 13 ? ? bmse000365 1 14 ? ? bmse000365 1 15 ? ? bmse000365 1 16 ? ? bmse000365 1 17 ? ? bmse000365 1 18 ? ? bmse000365 1 19 ? ? bmse000365 1 20 ? ? bmse000365 1 21 ? ? bmse000365 1 22 ? ? bmse000365 1 23 ? ? bmse000365 1 24 ? ? bmse000365 1 25 ? ? bmse000365 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 84.469 ? Height bmse000365 1 2 100.147 ? Height bmse000365 1 3 93.274 ? Height bmse000365 1 4 76.594 ? Height bmse000365 1 5 41.832 ? Height bmse000365 1 6 43.133 ? Height bmse000365 1 7 31.958 ? Height bmse000365 1 8 32.152 ? Height bmse000365 1 9 44.530 ? Height bmse000365 1 10 42.178 ? Height bmse000365 1 11 33.254 ? Height bmse000365 1 12 37.856 ? Height bmse000365 1 13 27.573 ? Height bmse000365 1 14 29.817 ? Height bmse000365 1 15 19.646 ? Height bmse000365 1 16 55.055 ? Height bmse000365 1 17 60.261 ? Height bmse000365 1 18 33.967 ? Height bmse000365 1 19 34.606 ? Height bmse000365 1 20 62.306 ? Height bmse000365 1 21 45.146 ? Height bmse000365 1 22 26.754 ? Height bmse000365 1 23 46.128 ? Height bmse000365 1 24 46.532 ? Height bmse000365 1 25 19.565 ? Height bmse000365 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 7.057 ? bmse000365 1 2 1 7.039 ? bmse000365 1 3 1 6.876 ? bmse000365 1 4 1 6.859 ? bmse000365 1 5 1 4.981 ? bmse000365 1 6 1 4.966 ? bmse000365 1 7 1 3.930 ? bmse000365 1 8 1 3.925 ? bmse000365 1 9 1 3.905 ? bmse000365 1 10 1 3.900 ? bmse000365 1 11 1 3.768 ? bmse000365 1 12 1 3.757 ? bmse000365 1 13 1 3.743 ? bmse000365 1 14 1 3.732 ? bmse000365 1 15 1 3.607 ? bmse000365 1 16 1 3.588 ? bmse000365 1 17 1 3.570 ? bmse000365 1 18 1 3.557 ? bmse000365 1 19 1 3.554 ? bmse000365 1 20 1 3.544 ? bmse000365 1 21 1 3.529 ? bmse000365 1 22 1 3.510 ? bmse000365 1 23 1 3.503 ? bmse000365 1 24 1 3.484 ? bmse000365 1 25 1 3.466 ? bmse000365 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000365 _Spectral_peak_list.ID 2 _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 3 _Spectral_peak_list.Experiment_name '1D 13C' _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 C 13 "Full C" ? 30303.0303030303 ? ? bmse000365 2 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 2 $software_2 ? ? bmse000365 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000365 2 2 ? ? bmse000365 2 3 ? ? bmse000365 2 4 ? ? bmse000365 2 5 ? ? bmse000365 2 6 ? ? bmse000365 2 7 ? ? bmse000365 2 8 ? ? bmse000365 2 9 ? ? bmse000365 2 10 ? ? bmse000365 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 153.992 ? s bmse000365 2 2 1 153.122 ? s bmse000365 2 3 1 121.151 ? s bmse000365 2 4 1 118.956 ? s bmse000365 2 5 1 104.049 ? s bmse000365 2 6 1 78.784 ? s bmse000365 2 7 1 78.292 ? s bmse000365 2 8 1 75.706 ? s bmse000365 2 9 1 72.154 ? s bmse000365 2 10 1 63.257 ? s bmse000365 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 153.992 ? ? ? 1 1 1 C14 ? bmse000365 2 1 1 ? ? 153.992 ? ? ? 1 1 1 C19 ? bmse000365 2 2 1 ? ? 153.122 ? ? ? 1 1 1 C14 ? bmse000365 2 2 1 ? ? 153.122 ? ? ? 1 1 1 C19 ? bmse000365 2 3 1 ? ? 121.151 ? ? ? 1 1 1 C17 ? bmse000365 2 3 1 ? ? 121.151 ? ? ? 1 1 1 C18 ? bmse000365 2 4 1 ? ? 118.956 ? ? ? 1 1 1 C15 ? bmse000365 2 4 1 ? ? 118.956 ? ? ? 1 1 1 C16 ? bmse000365 2 5 1 ? ? 104.049 ? ? ? 1 1 1 C12 ? bmse000365 2 6 1 ? ? 78.784 ? ? ? 1 1 1 C8 ? bmse000365 2 6 1 ? ? 78.784 ? ? ? 1 1 1 C11 ? bmse000365 2 7 1 ? ? 78.292 ? ? ? 1 1 1 C8 ? bmse000365 2 7 1 ? ? 78.292 ? ? ? 1 1 1 C11 ? bmse000365 2 8 1 ? ? 75.706 ? ? ? 1 1 1 C10 ? bmse000365 2 9 1 ? ? 72.154 ? ? ? 1 1 1 C9 ? bmse000365 2 10 1 ? ? 63.257 ? ? ? 1 1 1 C13 ? bmse000365 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000365 2 2 ? ? bmse000365 2 3 ? ? bmse000365 2 4 ? ? bmse000365 2 5 ? ? bmse000365 2 6 ? ? bmse000365 2 7 ? ? bmse000365 2 8 ? ? bmse000365 2 9 ? ? bmse000365 2 10 ? ? bmse000365 2 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 26.134 ? Height bmse000365 2 2 37.347 ? Height bmse000365 2 3 108.171 ? Height bmse000365 2 4 99.941 ? Height bmse000365 2 5 75.938 ? Height bmse000365 2 6 68.166 ? Height bmse000365 2 7 72.161 ? Height bmse000365 2 8 76.434 ? Height bmse000365 2 9 63.215 ? Height bmse000365 2 10 50.356 ? Height bmse000365 2 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 1 154.007 ? bmse000365 2 2 1 153.137 ? bmse000365 2 3 1 121.166 ? bmse000365 2 4 1 118.964 ? bmse000365 2 5 1 104.060 ? bmse000365 2 6 1 78.801 ? bmse000365 2 7 1 78.314 ? bmse000365 2 8 1 75.721 ? bmse000365 2 9 1 72.172 ? bmse000365 2 10 1 63.269 ? bmse000365 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000365 _Spectral_peak_list.ID 3 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _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 C 13 "Full C" ? 28943.5600578871 ? ? bmse000365 3 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 2 $software_2 ? ? bmse000365 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000365 3 2 ? ? bmse000365 3 3 ? ? bmse000365 3 4 ? ? bmse000365 3 5 ? ? bmse000365 3 6 ? ? bmse000365 3 7 ? ? bmse000365 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 121.145 ? s bmse000365 3 2 1 118.945 ? s bmse000365 3 3 1 104.039 ? s bmse000365 3 4 1 78.774 ? s bmse000365 3 5 1 78.282 ? s bmse000365 3 6 1 75.696 ? s bmse000365 3 7 1 72.147 ? s bmse000365 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 121.145 ? ? ? 1 1 1 C17 ? bmse000365 3 1 1 ? ? 121.145 ? ? ? 1 1 1 C18 ? bmse000365 3 2 1 ? ? 118.945 ? ? ? 1 1 1 C15 ? bmse000365 3 2 1 ? ? 118.945 ? ? ? 1 1 1 C16 ? bmse000365 3 3 1 ? ? 104.039 ? ? ? 1 1 1 C12 ? bmse000365 3 4 1 ? ? 78.774 ? ? ? 1 1 1 C8 ? bmse000365 3 4 1 ? ? 78.774 ? ? ? 1 1 1 C11 ? bmse000365 3 5 1 ? ? 78.282 ? ? ? 1 1 1 C8 ? bmse000365 3 5 1 ? ? 78.282 ? ? ? 1 1 1 C11 ? bmse000365 3 6 1 ? ? 75.696 ? ? ? 1 1 1 C10 ? bmse000365 3 7 1 ? ? 72.147 ? ? ? 1 1 1 C9 ? bmse000365 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000365 _Spectral_peak_list.ID 4 _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 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _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 C 13 "Full C" ? 28943.5600578871 ? ? bmse000365 4 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 2 $software_2 ? ? bmse000365 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000365 4 2 ? ? bmse000365 4 3 ? ? bmse000365 4 4 ? ? bmse000365 4 5 ? ? bmse000365 4 6 ? ? bmse000365 4 7 ? ? bmse000365 4 8 ? ? bmse000365 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 121.145 ? positive ? s bmse000365 4 2 1 118.945 ? positive ? s bmse000365 4 3 1 104.039 ? positive ? s bmse000365 4 4 1 78.774 ? positive ? s bmse000365 4 5 1 78.282 ? positive ? s bmse000365 4 6 1 75.696 ? positive ? s bmse000365 4 7 1 72.147 ? positive ? s bmse000365 4 8 1 63.243 ? negative ? s bmse000365 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 121.145 ? ? ? 1 1 1 C17 ? bmse000365 4 1 1 ? ? 121.145 ? ? ? 1 1 1 C18 ? bmse000365 4 2 1 ? ? 118.945 ? ? ? 1 1 1 C15 ? bmse000365 4 2 1 ? ? 118.945 ? ? ? 1 1 1 C16 ? bmse000365 4 3 1 ? ? 104.039 ? ? ? 1 1 1 C12 ? bmse000365 4 4 1 ? ? 78.774 ? ? ? 1 1 1 C8 ? bmse000365 4 4 1 ? ? 78.774 ? ? ? 1 1 1 C11 ? bmse000365 4 5 1 ? ? 78.282 ? ? ? 1 1 1 C8 ? bmse000365 4 5 1 ? ? 78.282 ? ? ? 1 1 1 C11 ? bmse000365 4 6 1 ? ? 75.696 ? ? ? 1 1 1 C10 ? bmse000365 4 7 1 ? ? 72.147 ? ? ? 1 1 1 C9 ? bmse000365 4 8 1 ? ? 63.243 ? ? ? 1 1 1 C13 ? bmse000365 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000365 _Spectral_peak_list.ID 5 _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 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _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" ? 6009.61538461538 ? ? bmse000365 5 2 C 13 "Full C" ? 22434.0998317442 ? ? bmse000365 5 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 ? ? bmse000365 5 3 $software_3 ? ? bmse000365 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000365 5 2 ? ? bmse000365 5 3 ? ? bmse000365 5 4 ? ? bmse000365 5 5 ? ? bmse000365 5 6 ? ? bmse000365 5 7 ? ? bmse000365 5 8 ? ? bmse000365 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.066 ? ? bmse000365 5 1 2 120.979 ? ? bmse000365 5 2 1 6.885 ? ? bmse000365 5 2 2 118.687 ? ? bmse000365 5 3 1 4.991 ? ? bmse000365 5 3 2 103.598 ? ? bmse000365 5 4 1 3.582 ? ? bmse000365 5 4 2 78.498 ? ? bmse000365 5 5 1 3.546 ? ? bmse000365 5 5 2 75.454 ? ? bmse000365 5 6 1 3.503 ? ? bmse000365 5 6 2 71.614 ? ? bmse000365 5 7 1 3.933 ? ? bmse000365 5 7 2 63.152 ? ? bmse000365 5 8 1 3.766 ? ? bmse000365 5 8 2 63.099 ? ? bmse000365 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 7.066 ? ? ? 1 1 1 H33 ? bmse000365 5 1 1 ? ? 7.066 ? ? ? 1 1 1 H34 ? bmse000365 5 1 2 ? ? 120.979 ? ? ? 1 1 1 C17 "Long range coupling with peak(s) to c15, 16" bmse000365 5 1 2 ? ? 120.979 ? ? ? 1 1 1 C18 "Long range coupling with peak(s) to c15, 16" bmse000365 5 2 1 ? ? 6.885 ? ? ? 1 1 1 H31 ? bmse000365 5 2 1 ? ? 6.885 ? ? ? 1 1 1 H32 ? bmse000365 5 2 2 ? ? 118.687 ? ? ? 1 1 1 C15 ? bmse000365 5 2 2 ? ? 118.687 ? ? ? 1 1 1 C16 ? bmse000365 5 3 1 ? ? 4.991 ? ? ? 1 1 1 H24 ? bmse000365 5 3 2 ? ? 103.598 ? ? ? 1 1 1 C12 "Long range coupling with peak(s) to c 10" bmse000365 5 4 1 ? ? 3.582 ? ? ? 1 1 1 H20 ? bmse000365 5 4 1 ? ? 3.582 ? ? ? 1 1 1 H21 ? bmse000365 5 4 1 ? ? 3.582 ? ? ? 1 1 1 H22 ? bmse000365 5 4 1 ? ? 3.582 ? ? ? 1 1 1 H23 ? bmse000365 5 4 2 ? ? 78.498 ? ? ? 1 1 1 C8 ? bmse000365 5 4 2 ? ? 78.498 ? ? ? 1 1 1 C11 ? bmse000365 5 5 1 ? ? 3.546 ? ? ? 1 1 1 H20 ? bmse000365 5 5 1 ? ? 3.546 ? ? ? 1 1 1 H21 ? bmse000365 5 5 1 ? ? 3.546 ? ? ? 1 1 1 H22 ? bmse000365 5 5 1 ? ? 3.546 ? ? ? 1 1 1 H23 ? bmse000365 5 5 2 ? ? 75.454 ? ? ? 1 1 1 C10 ? bmse000365 5 6 1 ? ? 3.503 ? ? ? 1 1 1 H20 ? bmse000365 5 6 1 ? ? 3.503 ? ? ? 1 1 1 H21 ? bmse000365 5 6 1 ? ? 3.503 ? ? ? 1 1 1 H22 ? bmse000365 5 6 1 ? ? 3.503 ? ? ? 1 1 1 H23 ? bmse000365 5 6 2 ? ? 71.614 ? ? ? 1 1 1 C9 ? bmse000365 5 7 1 ? ? 3.933 ? ? ? 1 1 1 H25 ? bmse000365 5 7 1 ? ? 3.933 ? ? ? 1 1 1 H26 ? bmse000365 5 7 2 ? ? 63.152 ? ? ? 1 1 1 C13 ? bmse000365 5 8 1 ? ? 3.766 ? ? ? 1 1 1 H25 ? bmse000365 5 8 1 ? ? 3.766 ? ? ? 1 1 1 H26 ? bmse000365 5 8 2 ? ? 63.099 ? ? ? 1 1 1 C13 ? bmse000365 5 stop_ save_