data_bmse001147 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001147 _Entry.Title ; 2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ; _Entry.Type 'metabolite/natural product' _Entry.Version_type original _Entry.Submission_date 2016-02-16 _Entry.Accession_date 2016-02-17 _Entry.Last_release_date 2016-02-17 _Entry.Original_release_date 2016-02-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.92 _Entry.Original_NMR_STAR_version 3.1.1.92 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE001147 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 Maria Nesterova M. . . bmse001147 2 Lawrence Clos L. J. II bmse001147 3 Christopher Stancic C. . . bmse001147 4 Mark Anderson M. E. . bmse001147 5 John Markley J. L. . bmse001147 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 Resonance Facility at Madison' NMRFAM bmse001147 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001147 spectral_peak_list 5 bmse001147 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 15 bmse001147 '1H chemical shifts' 9 bmse001147 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2016-02-17 . original BMRB . bmse001147 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001147 3 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001147 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001147 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.DOI 10.1093/nar/gkl1031 _Citation.PubMed_ID 17170002 _Citation.Title ; Database resources of the National Center for Biotechnology Information ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic Acids Research' _Citation.Journal_volume 35 _Citation.Journal_issue 'Database issue' _Citation.Journal_ISSN 0305-1048 _Citation.Page_first D1 _Citation.Page_last D2 _Citation.Year 2007 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 David Wheeler D. L. bmse001147 1 2 Tanya Barrett T. . bmse001147 1 3 Dennis Benson D. A. bmse001147 1 4 Stephen Bryant S. H. bmse001147 1 5 Kathi Canese K. . bmse001147 1 6 Vyacheslav Chetvenin V. . bmse001147 1 7 Deanna Church D. M. bmse001147 1 8 Michael DiCuccio M. . bmse001147 1 9 Ron Edgar R. . bmse001147 1 10 Scott Federhen S. . bmse001147 1 11 Lewis Geer L. Y. bmse001147 1 13 Yuri Kapustin Y. . bmse001147 1 14 Oleg Khovayko O. . bmse001147 1 15 David Landsman D. . bmse001147 1 16 David Lipman D. J. bmse001147 1 17 Thomas Madden T. L. bmse001147 1 18 Donna Maglott D. R. bmse001147 1 19 James Ostell J. . bmse001147 1 20 Vadim Miller V. . bmse001147 1 21 Kim Pruitt K. D. bmse001147 1 22 Gregory Schuler G. D. bmse001147 1 23 Edwin Sequeira E. . bmse001147 1 24 Steven Sherry S. T. bmse001147 1 25 Karl Sirotkin K. . bmse001147 1 26 Alexandre Souvorov A. . bmse001147 1 27 Grigory Starchenko G. . bmse001147 1 28 Roman Tatusov R. L. bmse001147 1 29 Tatiana Tatusova T. A. bmse001147 1 30 Lukas Wagner L. . bmse001147 1 31 Eugene Yaschenko E. . bmse001147 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001147 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.DOI 10.1007/s11306-012-0490-9 _Citation.PubMed_ID PMC3651530 _Citation.Title ; NMRbot: Python scripts enable high-throughput data collection on current Bruker BioSpin NMR spectrometers ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Metabolomics _Citation.Journal_name_full Metabolomics _Citation.Journal_volume 9 _Citation.Journal_issue 3 _Citation.Journal_ISSN 1573-3882 _Citation.Page_first 558 _Citation.Page_last 563 _Citation.Year 2013 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 Lawrence Clos L. J. II bmse001147 2 2 M Jofre M. F. . bmse001147 2 3 James Ellinger J. J. . bmse001147 2 4 William Westler W. M. . bmse001147 2 5 John Markley J. L. . bmse001147 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001147 _Assembly.ID 1 _Assembly.Name 2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol _Assembly.Number_of_components 1 _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' 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.Entry_ID _Entity_assembly.Assembly_ID 1 2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol 1 $entity_1 yes native no no bmse001147 1 stop_ loop_ _Atom.Assembly_atom_ID _Atom.Entity_assembly_ID _Atom.Entity_ID _Atom.Comp_index_ID _Atom.Seq_ID _Atom.Comp_ID _Atom.Atom_ID _Atom.Type_symbol _Atom.Entry_ID _Atom.Assembly_ID 1 1 1 1 1 BMET001147 O21 O bmse001147 1 2 1 1 1 1 BMET001147 O20 O bmse001147 1 3 1 1 1 1 BMET001147 O18 O bmse001147 1 4 1 1 1 1 BMET001147 O16 O bmse001147 1 5 1 1 1 1 BMET001147 O19 O bmse001147 1 6 1 1 1 1 BMET001147 O17 O bmse001147 1 7 1 1 1 1 BMET001147 C13 C bmse001147 1 8 1 1 1 1 BMET001147 C15 C bmse001147 1 9 1 1 1 1 BMET001147 C6 C bmse001147 1 10 1 1 1 1 BMET001147 C9 C bmse001147 1 11 1 1 1 1 BMET001147 C14 C bmse001147 1 12 1 1 1 1 BMET001147 C7 C bmse001147 1 13 1 1 1 1 BMET001147 C11 C bmse001147 1 14 1 1 1 1 BMET001147 C5 C bmse001147 1 15 1 1 1 1 BMET001147 C3 C bmse001147 1 16 1 1 1 1 BMET001147 C1 C bmse001147 1 17 1 1 1 1 BMET001147 C4 C bmse001147 1 18 1 1 1 1 BMET001147 C8 C bmse001147 1 19 1 1 1 1 BMET001147 C12 C bmse001147 1 20 1 1 1 1 BMET001147 C2 C bmse001147 1 21 1 1 1 1 BMET001147 C10 C bmse001147 1 22 1 1 1 1 BMET001147 H35 H bmse001147 1 23 1 1 1 1 BMET001147 H33 H bmse001147 1 24 1 1 1 1 BMET001147 H31 H bmse001147 1 25 1 1 1 1 BMET001147 H34 H bmse001147 1 26 1 1 1 1 BMET001147 H32 H bmse001147 1 27 1 1 1 1 BMET001147 H29 H bmse001147 1 28 1 1 1 1 BMET001147 H30 H bmse001147 1 29 1 1 1 1 BMET001147 H27 H bmse001147 1 30 1 1 1 1 BMET001147 H28 H bmse001147 1 31 1 1 1 1 BMET001147 H26 H bmse001147 1 32 1 1 1 1 BMET001147 H24 H bmse001147 1 33 1 1 1 1 BMET001147 H22 H bmse001147 1 34 1 1 1 1 BMET001147 H25 H bmse001147 1 35 1 1 1 1 BMET001147 H23 H bmse001147 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001147 _Entity.ID 1 _Entity.Name 2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol _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.Nonpolymer_comp_ID BMET001147 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 290.26806 loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 BMET001147 $chem_comp_1 bmse001147 1 stop_ save_ #################### # Natural source # #################### 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 bmse001147 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _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.Superkingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 na 'multiple natural sources' yes na na na na na bmse001147 1 stop_ save_ ######################### # Experimental source # ######################### 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 bmse001147 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 'chemical synthesis' bmse001147 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse001147 _Chem_comp.ID BMET001147 _Chem_comp.Provenance BMRB _Chem_comp.Name 2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001147 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 35 _Chem_comp.Number_atoms_nh 21 _Chem_comp.InChI_code 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 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula C15H14O6 _Chem_comp.Formula_weight 290.26806 _Chem_comp.Formula_mono_iso_wt_nat 290.079038168 _Chem_comp.Formula_mono_iso_wt_13C 305.129360738 _Chem_comp.Formula_mono_iso_wt_15N 290.079038168 _Chem_comp.Formula_mono_iso_wt_13C_15N 305.129360738 _Chem_comp.Image_file_name bmse001147.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001147.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID '(+)-Catechin hydrate' name bmse001147 BMET001147 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001147 BMET001147 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001147 BMET001147 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 INCHI OpenBabel 2.3.2 bmse001147 BMET001147 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 INCHI PUBCHEM_IUPAC na bmse001147 BMET001147 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 INCHI RDKit 2015.09.2 bmse001147 BMET001147 O1C(c2cc(O)c(O)cc2)C(O)Cc2c1cc(O)cc2O SMILES RDKit 2015.09.2 bmse001147 BMET001147 Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 SMILES_CANONICAL RDKit 2015.09.2 bmse001147 BMET001147 Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2 SMILES_ISOMERIC RDKit 2015.09.2 bmse001147 BMET001147 Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H](Cc2c(c1)O)O SMILES OpenBabel 2.3.2 bmse001147 BMET001147 Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H](Cc2c(c1)O)O SMILES_CANONICAL OpenBabel 2.3.2 bmse001147 BMET001147 PFTAWBLQPZVEMU-DZGCQCFKSA-N INCHI_KEY OpenBabel 2.3.2 bmse001147 BMET001147 PFTAWBLQPZVEMU-DZGCQCFKSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001147 BMET001147 PFTAWBLQPZVEMU-DZGCQCFKSA-N INCHI_KEY RDKit 2015.09.2 bmse001147 BMET001147 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 INCHI ALATIS 1.0 bmse001147 BMET001147 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol PUBCHEM_IUPAC_CAS_NAME na na bmse001147 BMET001147 (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol PUBCHEM_IUPAC_NAME na na bmse001147 BMET001147 (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 'SYSTEMATIC NAME' na na bmse001147 BMET001147 (2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001147 BMET001147 (2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001147 BMET001147 (2R,3S)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001147 BMET001147 (2R,3S)-2-[3,4-bis(oxidanyl)phenyl]-3,4-dihydro-2H-chromene-3,5,7-triol PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001147 BMET001147 2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001147 BMET001147 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O21 O N 0 no 6.8671 0.2704 1 bmse001147 BMET001147 O20 O N 0 no 5.135 -1.7296 2 bmse001147 BMET001147 O18 O N 0 no 8.6155 -2.7642 3 bmse001147 BMET001147 O16 O N 0 no 10.3972 0.2945 4 bmse001147 BMET001147 O19 O N 0 no 4.269 2.7704 5 bmse001147 BMET001147 O17 O N 0 no 2.5369 1.7704 6 bmse001147 BMET001147 C13 C S 0 no 6.001 -1.2296 7 bmse001147 BMET001147 C15 C R 0 no 6.001 -0.2296 8 bmse001147 BMET001147 C6 C N 0 no 6.8671 -1.7296 9 bmse001147 BMET001147 C9 C N 0 yes 7.7331 -1.2296 10 bmse001147 BMET001147 C14 C N 0 yes 7.7331 -0.2296 11 bmse001147 BMET001147 C7 C N 0 yes 5.135 0.2704 12 bmse001147 BMET001147 C11 C N 0 yes 8.627 -1.7643 13 bmse001147 BMET001147 C5 C N 0 yes 8.627 0.3051 14 bmse001147 BMET001147 C3 C N 0 yes 5.135 1.2704 15 bmse001147 BMET001147 C1 C N 0 yes 4.269 -0.2296 16 bmse001147 BMET001147 C4 C N 0 yes 9.5331 -1.2504 17 bmse001147 BMET001147 C8 C N 0 yes 9.5331 -0.2088 18 bmse001147 BMET001147 C12 C N 0 yes 4.269 1.7704 19 bmse001147 BMET001147 C2 C N 0 yes 3.403 0.2704 20 bmse001147 BMET001147 C10 C N 0 yes 3.403 1.2704 21 bmse001147 BMET001147 H35 H N 0 no 5.4641 -0.9196 22 bmse001147 BMET001147 H33 H N 0 no 5.4641 -0.5396 23 bmse001147 BMET001147 H31 H N 0 no 6.4685 -2.2046 24 bmse001147 BMET001147 H34 H N 0 no 7.2656 -2.2046 25 bmse001147 BMET001147 H32 H N 0 no 8.6199 0.925 26 bmse001147 BMET001147 H29 H N 0 no 5.672 1.5804 27 bmse001147 BMET001147 H30 H N 0 no 5.135 -2.3496 28 bmse001147 BMET001147 H27 H N 0 no 4.269 -0.8496 29 bmse001147 BMET001147 H28 H N 0 no 10.0688 -1.5625 30 bmse001147 BMET001147 H26 H N 0 no 2.866 -0.0396 31 bmse001147 BMET001147 H24 H N 0 no 9.1488 -3.0804 32 bmse001147 BMET001147 H22 H N 0 no 10.9353 -0.0134 33 bmse001147 BMET001147 H25 H N 0 no 4.8059 3.0804 34 bmse001147 BMET001147 H23 H N 0 no 2.0 1.4604 35 bmse001147 BMET001147 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O21 C15 no N 1 bmse001147 BMET001147 2 covalent SING O21 C14 no N 2 bmse001147 BMET001147 3 covalent SING C13 O20 no N 3 bmse001147 BMET001147 4 covalent SING O20 H30 no N 4 bmse001147 BMET001147 5 covalent SING O18 C11 no N 5 bmse001147 BMET001147 6 covalent SING O18 H24 no N 6 bmse001147 BMET001147 7 covalent SING O16 C8 no N 7 bmse001147 BMET001147 8 covalent SING O16 H22 no N 8 bmse001147 BMET001147 9 covalent SING O19 C12 no N 9 bmse001147 BMET001147 10 covalent SING O19 H25 no N 10 bmse001147 BMET001147 11 covalent SING O17 C10 no N 11 bmse001147 BMET001147 12 covalent SING O17 H23 no N 12 bmse001147 BMET001147 13 covalent SING C13 C15 no N 13 bmse001147 BMET001147 14 covalent SING C13 C6 no N 14 bmse001147 BMET001147 15 covalent SING C13 H35 no N 15 bmse001147 BMET001147 16 covalent SING C15 C7 no N 16 bmse001147 BMET001147 17 covalent SING C15 H33 no N 17 bmse001147 BMET001147 18 covalent SING C6 C9 no N 18 bmse001147 BMET001147 19 covalent SING C6 H31 no N 19 bmse001147 BMET001147 20 covalent SING C6 H34 no N 20 bmse001147 BMET001147 21 covalent AROM C9 C14 yes N 21 bmse001147 BMET001147 22 covalent AROM C9 C11 yes N 22 bmse001147 BMET001147 23 covalent AROM C14 C5 yes N 23 bmse001147 BMET001147 24 covalent AROM C7 C3 yes N 24 bmse001147 BMET001147 25 covalent AROM C7 C1 yes N 25 bmse001147 BMET001147 26 covalent AROM C11 C4 yes N 26 bmse001147 BMET001147 27 covalent AROM C5 C8 yes N 27 bmse001147 BMET001147 28 covalent SING C5 H32 no N 28 bmse001147 BMET001147 29 covalent AROM C3 C12 yes N 29 bmse001147 BMET001147 30 covalent SING C3 H29 no N 30 bmse001147 BMET001147 31 covalent AROM C1 C2 yes N 31 bmse001147 BMET001147 32 covalent SING C1 H27 no N 32 bmse001147 BMET001147 33 covalent AROM C4 C8 yes N 33 bmse001147 BMET001147 34 covalent SING C4 H28 no N 34 bmse001147 BMET001147 35 covalent AROM C12 C10 yes N 35 bmse001147 BMET001147 36 covalent AROM C2 C10 yes N 36 bmse001147 BMET001147 37 covalent SING C2 H26 no N 37 bmse001147 BMET001147 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_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID yes MMCD cq_03742 . . bmse001147 BMET001147 yes PDB KXN comp_id 'Ligand/non-standard residue in PDB Ligand Expo' bmse001147 BMET001147 yes PubChem 9064 cid . bmse001147 BMET001147 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_pubchem bmse001147 BMET001147 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001147 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich '(+)-Catechin hydrate' 'C1251 Sigma' bmse001147 1 2 Methanol-d4 . . . . . solvent 100.0 % . . . bmse001147 1 3 TMS . . . . . reference 0.05 % . . . bmse001147 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse001147 _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 pressure 1 . atm bmse001147 1 temperature 298 0.1 K bmse001147 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001147 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/overview.html bmse001147 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001147 1 'data analysis' bmse001147 1 'peak picking' bmse001147 1 processing bmse001147 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001147 _Software.ID 2 _Software.Name NMRbot _Software.Version 20140226 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM http://www.nmrfam.wisc.edu/software/nmrbot/ bmse001147 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001147 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001147 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_kerry _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode kerry _NMR_spectrometer.Entry_ID bmse001147 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with SampleJet automated sample changer' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse001147 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _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.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001147 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001147 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001147 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001147 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001147 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001147 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001147 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001147 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001147 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001147 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1D_1H text/directory nmr/set01 'NMR experiment directory' bmse001147 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001147 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001147 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001147 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001147 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001147 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001147 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001147 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001147 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001147 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001147 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001147 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001147 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001147 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001147 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001147 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001147 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001147 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001147 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001147 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001147 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001147 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001147 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001147 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref_set01 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref_set01 _Chem_shift_reference.Entry_ID bmse001147 _Chem_shift_reference.ID 1 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.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TMS 'methyl carbons' ppm 0.0 internal direct 1.0 bmse001147 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001147 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 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) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_set01 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set01 _Assigned_chem_shift_list.Entry_ID bmse001147 _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_ref_set01 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 bmse001147 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001147 1 3 '1D 13C' 1 $sample_1 bmse001147 1 4 '1D DEPT90' 1 $sample_1 bmse001147 1 5 '1D DEPT135' 1 $sample_1 bmse001147 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001147 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001147 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001147 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001147 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_topspin bmse001147 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.Ambiguity_code _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 7 1 1 1 BMET001147 C13 C 13 68.7494 1 bmse001147 1 2 8 1 1 1 BMET001147 C15 C 13 82.778 1 bmse001147 1 3 9 1 1 1 BMET001147 C6 C 13 28.5456 1 bmse001147 1 4 10 1 1 1 BMET001147 C9 C 13 100.7915 1 bmse001147 1 5 11 1 1 1 BMET001147 C14 C 13 156.919 1 bmse001147 1 6 12 1 1 1 BMET001147 C7 C 13 132.1838 1 bmse001147 1 7 13 1 1 1 BMET001147 C11 C 13 157.5922 1 bmse001147 1 8 14 1 1 1 BMET001147 C5 C 13 95.4707 1 bmse001147 1 9 15 1 1 1 BMET001147 C3 C 13 115.2291 1 bmse001147 1 10 16 1 1 1 BMET001147 C1 C 13 120.0569 1 bmse001147 1 11 17 1 1 1 BMET001147 C4 C 13 96.245 1 bmse001147 1 12 18 1 1 1 BMET001147 C8 C 13 157.8306 1 bmse001147 1 13 19 1 1 1 BMET001147 C12 C 13 146.2251 1 bmse001147 1 14 20 1 1 1 BMET001147 C2 C 13 116.0756 1 bmse001147 1 15 21 1 1 1 BMET001147 C10 C 13 146.2494 1 bmse001147 1 16 22 1 1 1 BMET001147 H35 H 1 3.9791 1 bmse001147 1 17 23 1 1 1 BMET001147 H33 H 1 4.5633 1 bmse001147 1 18 24 1 1 1 BMET001147 H31 H 1 2.503 2 bmse001147 1 19 25 1 1 1 BMET001147 H34 H 1 2.8481 2 bmse001147 1 20 26 1 1 1 BMET001147 H32 H 1 5.8489 1 bmse001147 1 21 27 1 1 1 BMET001147 H29 H 1 6.8336 1 bmse001147 1 22 29 1 1 1 BMET001147 H27 H 1 6.7229 1 bmse001147 1 23 30 1 1 1 BMET001147 H28 H 1 5.9222 1 bmse001147 1 24 31 1 1 1 BMET001147 H26 H 1 6.7552 1 bmse001147 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H_set01 _Spectral_peak_list.Entry_ID bmse001147 _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 'F1: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 16.03 ppm bmse001147 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001147 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001147 1 2 bmse001147 1 3 bmse001147 1 4 bmse001147 1 5 bmse001147 1 6 bmse001147 1 7 bmse001147 1 8 bmse001147 1 9 bmse001147 1 10 bmse001147 1 11 bmse001147 1 12 bmse001147 1 13 bmse001147 1 14 bmse001147 1 15 bmse001147 1 16 bmse001147 1 17 bmse001147 1 18 bmse001147 1 19 bmse001147 1 20 bmse001147 1 21 bmse001147 1 22 bmse001147 1 23 bmse001147 1 24 bmse001147 1 25 bmse001147 1 26 bmse001147 1 27 bmse001147 1 28 bmse001147 1 29 bmse001147 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 7.76 'relative height' bmse001147 1 2 7.84 'relative height' bmse001147 1 3 4.79 'relative height' bmse001147 1 4 10.31 'relative height' bmse001147 1 5 5.96 'relative height' bmse001147 1 6 5.53 'relative height' bmse001147 1 7 3.04 'relative height' bmse001147 1 8 2.82 'relative height' bmse001147 1 9 6.71 'relative height' bmse001147 1 10 7.28 'relative height' bmse001147 1 11 6.66 'relative height' bmse001147 1 12 5.91 'relative height' bmse001147 1 13 15.00 'relative height' bmse001147 1 14 3.62 'relative height' bmse001147 1 15 3.83 'relative height' bmse001147 1 16 1.59 'relative height' bmse001147 1 17 2.32 'relative height' bmse001147 1 18 3.27 'relative height' bmse001147 1 19 3.23 'relative height' bmse001147 1 20 2.25 'relative height' bmse001147 1 21 1.53 'relative height' bmse001147 1 22 2.77 'relative height' bmse001147 1 23 2.97 'relative height' bmse001147 1 24 3.55 'relative height' bmse001147 1 25 3.22 'relative height' bmse001147 1 26 3.27 'relative height' bmse001147 1 27 3.26 'relative height' bmse001147 1 28 2.83 'relative height' bmse001147 1 29 2.73 'relative height' bmse001147 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 6.8357 bmse001147 1 2 1 6.8320 bmse001147 1 3 1 6.7678 bmse001147 1 4 1 6.7516 bmse001147 1 5 1 6.7250 bmse001147 1 6 1 6.7212 bmse001147 1 7 1 6.7087 bmse001147 1 8 1 6.7049 bmse001147 1 9 1 5.9272 bmse001147 1 10 1 5.9226 bmse001147 1 11 1 5.8546 bmse001147 1 12 1 5.8501 bmse001147 1 13 1 4.9080 bmse001147 1 14 1 4.5705 bmse001147 1 15 1 4.5555 bmse001147 1 16 1 3.9947 bmse001147 1 17 1 3.9837 bmse001147 1 18 1 3.9790 bmse001147 1 19 1 3.9683 bmse001147 1 20 1 3.9637 bmse001147 1 21 1 3.9526 bmse001147 1 22 1 2.8665 bmse001147 1 23 1 2.8557 bmse001147 1 24 1 2.8343 bmse001147 1 25 1 2.8235 bmse001147 1 26 1 2.5277 bmse001147 1 27 1 2.5113 bmse001147 1 28 1 2.4954 bmse001147 1 29 1 2.4791 bmse001147 1 stop_ save_ save_spectral_peaks_1D_13C_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set01 _Spectral_peak_list.Entry_ID bmse001147 _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 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001147 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001147 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001147 3 2 bmse001147 3 3 bmse001147 3 4 bmse001147 3 5 bmse001147 3 6 bmse001147 3 7 bmse001147 3 8 bmse001147 3 9 bmse001147 3 10 bmse001147 3 11 bmse001147 3 12 bmse001147 3 13 bmse001147 3 14 bmse001147 3 15 bmse001147 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.92 'relative height' bmse001147 3 2 0.86 'relative height' bmse001147 3 3 0.65 'relative height' bmse001147 3 4 0.56 'relative height' bmse001147 3 5 0.79 'relative height' bmse001147 3 6 1.55 'relative height' bmse001147 3 7 1.36 'relative height' bmse001147 3 8 1.20 'relative height' bmse001147 3 9 1.09 'relative height' bmse001147 3 10 1.00 'relative height' bmse001147 3 11 0.82 'relative height' bmse001147 3 12 1.06 'relative height' bmse001147 3 13 1.53 'relative height' bmse001147 3 14 1.26 'relative height' bmse001147 3 15 1.15 'relative height' bmse001147 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 157.8306 bmse001147 3 2 1 157.5922 bmse001147 3 3 1 156.9190 bmse001147 3 4 1 146.2494 bmse001147 3 5 1 146.2251 bmse001147 3 6 1 132.1838 bmse001147 3 7 1 120.0568 bmse001147 3 8 1 116.0750 bmse001147 3 9 1 115.2284 bmse001147 3 10 1 100.7915 bmse001147 3 11 1 96.2447 bmse001147 3 12 1 95.4690 bmse001147 3 13 1 82.8419 bmse001147 3 14 1 68.8094 bmse001147 3 15 1 28.5271 bmse001147 3 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Assembly_atom_ID _Assigned_spectral_transition.Val _Assigned_spectral_transition.Assigned_chem_shift_list_ID _Assigned_spectral_transition.Atom_chem_shift_ID _Assigned_spectral_transition.Entity_assembly_ID _Assigned_spectral_transition.Entity_ID _Assigned_spectral_transition.Comp_index_ID _Assigned_spectral_transition.Comp_ID _Assigned_spectral_transition.Atom_ID _Assigned_spectral_transition.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 1 1 18 157.8306 1 12 1 1 1 BMET001147 C8 bmse001147 3 10 1 10 100.7915 1 4 1 1 1 BMET001147 C9 bmse001147 3 11 1 17 96.2447 1 11 1 1 1 BMET001147 C4 bmse001147 3 12 1 14 95.4690 1 8 1 1 1 BMET001147 C5 bmse001147 3 13 1 8 82.8419 1 2 1 1 1 BMET001147 C15 bmse001147 3 14 1 7 68.8094 1 1 1 1 1 BMET001147 C13 bmse001147 3 15 1 9 28.5271 1 3 1 1 1 BMET001147 C6 bmse001147 3 2 1 13 157.5922 1 7 1 1 1 BMET001147 C11 bmse001147 3 3 1 11 156.9190 1 5 1 1 1 BMET001147 C14 bmse001147 3 4 1 21 146.2494 1 15 1 1 1 BMET001147 C10 bmse001147 3 5 1 19 146.2251 1 13 1 1 1 BMET001147 C12 bmse001147 3 6 1 12 132.1838 1 6 1 1 1 BMET001147 C7 bmse001147 3 7 1 16 120.0568 1 10 1 1 1 BMET001147 C1 bmse001147 3 8 1 20 116.0750 1 14 1 1 1 BMET001147 C2 bmse001147 3 9 1 15 115.2284 1 9 1 1 1 BMET001147 C3 bmse001147 3 stop_ save_ save_spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Entry_ID bmse001147 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001147 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001147 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001147 4 2 bmse001147 4 3 bmse001147 4 4 bmse001147 4 5 bmse001147 4 6 bmse001147 4 7 bmse001147 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 15.00 'relative height' bmse001147 4 2 11.72 'relative height' bmse001147 4 3 12.03 'relative height' bmse001147 4 4 8.18 'relative height' bmse001147 4 5 10.68 'relative height' bmse001147 4 6 11.43 'relative height' bmse001147 4 7 13.20 'relative height' bmse001147 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 120.0570 bmse001147 4 2 1 116.0752 bmse001147 4 3 1 115.2293 bmse001147 4 4 1 96.2452 bmse001147 4 5 1 95.4714 bmse001147 4 6 1 82.8456 bmse001147 4 7 1 68.8130 bmse001147 4 stop_ save_ save_spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Entry_ID bmse001147 _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 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 160.40 ppm bmse001147 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001147 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001147 5 2 bmse001147 5 3 bmse001147 5 4 bmse001147 5 5 bmse001147 5 6 bmse001147 5 7 bmse001147 5 8 bmse001147 5 9 bmse001147 5 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 14.93 'relative height' bmse001147 5 2 10.92 'relative height' bmse001147 5 3 11.62 'relative height' bmse001147 5 4 0.17 'relative height' bmse001147 5 5 8.07 'relative height' bmse001147 5 6 10.71 'relative height' bmse001147 5 7 13.58 'relative height' bmse001147 5 8 15.00 'relative height' bmse001147 5 9 -11.63 'relative height' bmse001147 5 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 120.0569 bmse001147 5 2 1 116.0756 bmse001147 5 3 1 115.2291 bmse001147 5 4 1 100.7914 bmse001147 5 5 1 96.2450 bmse001147 5 6 1 95.4707 bmse001147 5 7 1 82.8440 bmse001147 5 8 1 68.8119 bmse001147 5 9 1 28.5288 bmse001147 5 stop_ save_ save_spectral_peaks_2D_1H_13C_HSQC_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H_13C_HSQC_set01 _Spectral_peak_list.Entry_ID bmse001147 _Spectral_peak_list.ID 6 _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 'F1: 13C, F2: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 165.64 ppm bmse001147 6 2 H 1 'Full H' 12.99 ppm bmse001147 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001147 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001147 6 2 bmse001147 6 3 bmse001147 6 4 bmse001147 6 5 bmse001147 6 6 bmse001147 6 7 bmse001147 6 8 bmse001147 6 9 bmse001147 6 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 206373.95 'absolute height' bmse001147 6 2 207082.47 'absolute height' bmse001147 6 3 318424.79 'absolute height' bmse001147 6 4 312507.33 'absolute height' bmse001147 6 5 248117.82 'absolute height' bmse001147 6 6 292612.97 'absolute height' bmse001147 6 7 220775.92 'absolute height' bmse001147 6 8 108481.21 'absolute height' bmse001147 6 9 137202.53 'absolute height' bmse001147 6 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 119.8709 bmse001147 6 1 2 6.7229 bmse001147 6 2 1 115.9812 bmse001147 6 2 2 6.7552 bmse001147 6 3 1 115.0772 bmse001147 6 3 2 6.8336 bmse001147 6 4 1 96.0823 bmse001147 6 4 2 5.9222 bmse001147 6 5 1 95.3054 bmse001147 6 5 2 5.8489 bmse001147 6 6 1 82.7780 bmse001147 6 6 2 4.5633 bmse001147 6 7 1 68.7494 bmse001147 6 7 2 3.9791 bmse001147 6 8 1 28.5127 bmse001147 6 8 2 2.5030 bmse001147 6 9 1 28.5456 bmse001147 6 9 2 2.8481 bmse001147 6 stop_ save_