data_bmse001139 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001139 _Entry.Title ; 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-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/BMSE001139 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. . . bmse001139 2 Lawrence Clos L. J. II bmse001139 3 Christopher Stancic C. . . bmse001139 4 Mark Anderson M. E. . bmse001139 5 John Markley J. L. . bmse001139 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 bmse001139 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001139 spectral_peak_list 4 bmse001139 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 18 bmse001139 '1H chemical shifts' 21 bmse001139 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 . bmse001139 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001139 3 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001139 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001139 _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. bmse001139 1 2 Tanya Barrett T. . bmse001139 1 3 Dennis Benson D. A. bmse001139 1 4 Stephen Bryant S. H. bmse001139 1 5 Kathi Canese K. . bmse001139 1 6 Vyacheslav Chetvenin V. . bmse001139 1 7 Deanna Church D. M. bmse001139 1 8 Michael DiCuccio M. . bmse001139 1 9 Ron Edgar R. . bmse001139 1 10 Scott Federhen S. . bmse001139 1 11 Lewis Geer L. Y. bmse001139 1 13 Yuri Kapustin Y. . bmse001139 1 14 Oleg Khovayko O. . bmse001139 1 15 David Landsman D. . bmse001139 1 16 David Lipman D. J. bmse001139 1 17 Thomas Madden T. L. bmse001139 1 18 Donna Maglott D. R. bmse001139 1 19 James Ostell J. . bmse001139 1 20 Vadim Miller V. . bmse001139 1 21 Kim Pruitt K. D. bmse001139 1 22 Gregory Schuler G. D. bmse001139 1 23 Edwin Sequeira E. . bmse001139 1 24 Steven Sherry S. T. bmse001139 1 25 Karl Sirotkin K. . bmse001139 1 26 Alexandre Souvorov A. . bmse001139 1 27 Grigory Starchenko G. . bmse001139 1 28 Roman Tatusov R. L. bmse001139 1 29 Tatiana Tatusova T. A. bmse001139 1 30 Lukas Wagner L. . bmse001139 1 31 Eugene Yaschenko E. . bmse001139 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001139 _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 bmse001139 2 2 M Jofre M. F. . bmse001139 2 3 James Ellinger J. J. . bmse001139 2 4 William Westler W. M. . bmse001139 2 5 John Markley J. L. . bmse001139 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001139 _Assembly.ID 1 _Assembly.Name 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-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 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol 1 $entity_1 yes native no no bmse001139 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 BMET001139 O21 O bmse001139 1 2 1 1 1 1 BMET001139 O20 O bmse001139 1 3 1 1 1 1 BMET001139 O19 O bmse001139 1 4 1 1 1 1 BMET001139 C18 C bmse001139 1 5 1 1 1 1 BMET001139 C15 C bmse001139 1 6 1 1 1 1 BMET001139 C14 C bmse001139 1 7 1 1 1 1 BMET001139 C13 C bmse001139 1 8 1 1 1 1 BMET001139 C17 C bmse001139 1 9 1 1 1 1 BMET001139 C7 C bmse001139 1 10 1 1 1 1 BMET001139 C9 C bmse001139 1 11 1 1 1 1 BMET001139 C16 C bmse001139 1 12 1 1 1 1 BMET001139 C6 C bmse001139 1 13 1 1 1 1 BMET001139 C4 C bmse001139 1 14 1 1 1 1 BMET001139 C1 C bmse001139 1 15 1 1 1 1 BMET001139 C12 C bmse001139 1 16 1 1 1 1 BMET001139 C2 C bmse001139 1 17 1 1 1 1 BMET001139 C10 C bmse001139 1 18 1 1 1 1 BMET001139 C5 C bmse001139 1 19 1 1 1 1 BMET001139 C8 C bmse001139 1 20 1 1 1 1 BMET001139 C3 C bmse001139 1 21 1 1 1 1 BMET001139 C11 C bmse001139 1 22 1 1 1 1 BMET001139 H45 H bmse001139 1 23 1 1 1 1 BMET001139 H44 H bmse001139 1 24 1 1 1 1 BMET001139 H43 H bmse001139 1 25 1 1 1 1 BMET001139 H40 H bmse001139 1 26 1 1 1 1 BMET001139 H39 H bmse001139 1 27 1 1 1 1 BMET001139 H38 H bmse001139 1 28 1 1 1 1 BMET001139 H42 H bmse001139 1 29 1 1 1 1 BMET001139 H33 H bmse001139 1 30 1 1 1 1 BMET001139 H34 H bmse001139 1 31 1 1 1 1 BMET001139 H36 H bmse001139 1 32 1 1 1 1 BMET001139 H37 H bmse001139 1 33 1 1 1 1 BMET001139 H41 H bmse001139 1 34 1 1 1 1 BMET001139 H31 H bmse001139 1 35 1 1 1 1 BMET001139 H32 H bmse001139 1 36 1 1 1 1 BMET001139 H28 H bmse001139 1 37 1 1 1 1 BMET001139 H29 H bmse001139 1 38 1 1 1 1 BMET001139 H22 H bmse001139 1 39 1 1 1 1 BMET001139 H24 H bmse001139 1 40 1 1 1 1 BMET001139 H23 H bmse001139 1 41 1 1 1 1 BMET001139 H25 H bmse001139 1 42 1 1 1 1 BMET001139 H26 H bmse001139 1 43 1 1 1 1 BMET001139 H30 H bmse001139 1 44 1 1 1 1 BMET001139 H35 H bmse001139 1 45 1 1 1 1 BMET001139 H27 H bmse001139 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001139 _Entity.ID 1 _Entity.Name 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-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 BMET001139 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 288.38136 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 BMET001139 $chem_comp_1 bmse001139 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 bmse001139 _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 bmse001139 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 bmse001139 _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' bmse001139 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 bmse001139 _Chem_comp.ID BMET001139 _Chem_comp.Provenance BMRB _Chem_comp.Name 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001139 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 45 _Chem_comp.Number_atoms_nh 21 _Chem_comp.InChI_code InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula C18H24O3 _Chem_comp.Formula_weight 288.38136 _Chem_comp.Formula_mono_iso_wt_nat 288.172544628001 _Chem_comp.Formula_mono_iso_wt_13C 306.232931712001 _Chem_comp.Formula_mono_iso_wt_15N 288.172544628001 _Chem_comp.Formula_mono_iso_wt_13C_15N 306.232931712001 _Chem_comp.Image_file_name bmse001139.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001139.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 Estriol name bmse001139 BMET001139 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 CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001139 BMET001139 CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O SMILES_CANONICAL RDKit 2015.09.2 bmse001139 BMET001139 C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O SMILES_ISOMERIC RDKit 2015.09.2 bmse001139 BMET001139 C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001139 BMET001139 ; InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1 ; INCHI OpenBabel 2.3.2 bmse001139 BMET001139 ; InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1 ; INCHI PUBCHEM_IUPAC na bmse001139 BMET001139 ; InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1 ; INCHI RDKit 2015.09.2 bmse001139 BMET001139 OC1C2(C)C(C3C(CC2)c2c(cc(O)cc2)CC3)CC1O SMILES RDKit 2015.09.2 bmse001139 BMET001139 Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C SMILES OpenBabel 2.3.2 bmse001139 BMET001139 Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C SMILES_CANONICAL OpenBabel 2.3.2 bmse001139 BMET001139 PROQIPRRNZUXQM-ZXXIGWHRSA-N INCHI_KEY OpenBabel 2.3.2 bmse001139 BMET001139 PROQIPRRNZUXQM-ZXXIGWHRSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001139 BMET001139 PROQIPRRNZUXQM-ZXXIGWHRSA-N INCHI_KEY RDKit 2015.09.2 bmse001139 BMET001139 InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1 INCHI ALATIS 1.0 bmse001139 BMET001139 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 (8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol PUBCHEM_IUPAC_CAS_NAME na na bmse001139 BMET001139 (8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol PUBCHEM_IUPAC_NAME na na bmse001139 BMET001139 (8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001139 BMET001139 (8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001139 BMET001139 (8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001139 BMET001139 (8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001139 BMET001139 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001139 BMET001139 ESTRIOL 'SYSTEMATIC NAME' na na bmse001139 BMET001139 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 9.1857 2.1128 1 bmse001139 BMET001139 O20 O N 0 no 10.4586 0.3575 2 bmse001139 BMET001139 O19 O N 0 no 2.5357 -2.1948 3 bmse001139 BMET001139 C18 C S 0 no 7.9288 0.8575 4 bmse001139 BMET001139 C15 C S 0 no 7.9288 -0.1425 5 bmse001139 BMET001139 C14 C R 0 no 7.0628 -0.6425 6 bmse001139 BMET001139 C13 C S 0 no 6.1968 -0.1425 7 bmse001139 BMET001139 C17 C R 0 no 8.875 1.1623 8 bmse001139 BMET001139 C7 C N 0 no 7.0628 1.3575 9 bmse001139 BMET001139 C9 C N 0 no 8.875 -0.4472 10 bmse001139 BMET001139 C16 C R 0 no 9.4586 0.3575 11 bmse001139 BMET001139 C6 C N 0 no 6.1968 0.8575 12 bmse001139 BMET001139 C4 C N 0 no 7.0789 -1.684 13 bmse001139 BMET001139 C1 C N 0 no 7.9288 1.8575 14 bmse001139 BMET001139 C12 C N 0 yes 5.2868 -0.6493 15 bmse001139 BMET001139 C2 C N 0 no 6.1808 -2.2117 16 bmse001139 BMET001139 C10 C N 0 yes 5.2787 -1.6909 17 bmse001139 BMET001139 C5 C N 0 yes 4.3599 -0.0852 18 bmse001139 BMET001139 C8 C N 0 yes 4.3433 -2.2406 19 bmse001139 BMET001139 C3 C N 0 yes 3.412 -0.6132 20 bmse001139 BMET001139 C11 C N 0 yes 3.4037 -1.6981 21 bmse001139 BMET001139 H45 H N 0 no 8.0188 -0.9877 22 bmse001139 BMET001139 H44 H N 0 no 7.8022 -1.0618 23 bmse001139 BMET001139 H43 H N 0 no 6.9329 0.2825 24 bmse001139 BMET001139 H40 H N 0 no 9.4875 1.2585 25 bmse001139 BMET001139 H39 H N 0 no 7.4613 1.8325 26 bmse001139 BMET001139 H38 H N 0 no 6.6643 1.8325 27 bmse001139 BMET001139 H42 H N 0 no 8.624 -1.0141 28 bmse001139 BMET001139 H33 H N 0 no 9.4124 -0.7564 29 bmse001139 BMET001139 H34 H N 0 no 9.7404 0.9098 30 bmse001139 BMET001139 H36 H N 0 no 5.9847 1.4401 31 bmse001139 BMET001139 H37 H N 0 no 5.5862 0.7499 32 bmse001139 BMET001139 H41 H N 0 no 7.2969 -2.2644 33 bmse001139 BMET001139 H31 H N 0 no 7.688 -1.5685 34 bmse001139 BMET001139 H32 H N 0 no 8.5488 1.8575 35 bmse001139 BMET001139 H28 H N 0 no 7.9288 2.4775 36 bmse001139 BMET001139 H29 H N 0 no 7.3088 1.8575 37 bmse001139 BMET001139 H22 H N 0 no 5.7835 -2.6877 38 bmse001139 BMET001139 H24 H N 0 no 6.5818 -2.6846 39 bmse001139 BMET001139 H23 H N 0 no 9.7924 2.2406 40 bmse001139 BMET001139 H25 H N 0 no 10.7687 -0.1794 41 bmse001139 BMET001139 H26 H N 0 no 4.3719 0.5347 42 bmse001139 BMET001139 H30 H N 0 no 4.3457 -2.8606 43 bmse001139 BMET001139 H35 H N 0 no 2.8787 -0.297 44 bmse001139 BMET001139 H27 H N 0 no 2.0 -1.8827 45 bmse001139 BMET001139 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 C17 O21 no N 1 bmse001139 BMET001139 2 covalent SING O21 H23 no N 2 bmse001139 BMET001139 3 covalent SING C16 O20 no N 3 bmse001139 BMET001139 4 covalent SING O20 H25 no N 4 bmse001139 BMET001139 5 covalent SING O19 C11 no N 5 bmse001139 BMET001139 6 covalent SING O19 H27 no N 6 bmse001139 BMET001139 7 covalent SING C18 C15 no N 7 bmse001139 BMET001139 8 covalent SING C18 C17 no N 8 bmse001139 BMET001139 9 covalent SING C18 C7 no N 9 bmse001139 BMET001139 10 covalent SING C18 C1 no N 10 bmse001139 BMET001139 11 covalent SING C15 C14 no N 11 bmse001139 BMET001139 12 covalent SING C15 C9 no N 12 bmse001139 BMET001139 13 covalent SING C15 H45 no N 13 bmse001139 BMET001139 14 covalent SING C14 C13 no N 14 bmse001139 BMET001139 15 covalent SING C14 C4 no N 15 bmse001139 BMET001139 16 covalent SING C14 H44 no N 16 bmse001139 BMET001139 17 covalent SING C13 C6 no N 17 bmse001139 BMET001139 18 covalent SING C13 C12 no N 18 bmse001139 BMET001139 19 covalent SING C13 H43 no N 19 bmse001139 BMET001139 20 covalent SING C17 C16 no N 20 bmse001139 BMET001139 21 covalent SING C17 H40 no N 21 bmse001139 BMET001139 22 covalent SING C7 C6 no N 22 bmse001139 BMET001139 23 covalent SING C7 H39 no N 23 bmse001139 BMET001139 24 covalent SING C7 H38 no N 24 bmse001139 BMET001139 25 covalent SING C9 C16 no N 25 bmse001139 BMET001139 26 covalent SING C9 H42 no N 26 bmse001139 BMET001139 27 covalent SING C9 H33 no N 27 bmse001139 BMET001139 28 covalent SING C16 H34 no N 28 bmse001139 BMET001139 29 covalent SING C6 H36 no N 29 bmse001139 BMET001139 30 covalent SING C6 H37 no N 30 bmse001139 BMET001139 31 covalent SING C4 C2 no N 31 bmse001139 BMET001139 32 covalent SING C4 H41 no N 32 bmse001139 BMET001139 33 covalent SING C4 H31 no N 33 bmse001139 BMET001139 34 covalent SING C1 H32 no N 34 bmse001139 BMET001139 35 covalent SING C1 H28 no N 35 bmse001139 BMET001139 36 covalent SING C1 H29 no N 36 bmse001139 BMET001139 37 covalent AROM C12 C10 yes N 37 bmse001139 BMET001139 38 covalent AROM C12 C5 yes N 38 bmse001139 BMET001139 39 covalent SING C2 C10 no N 39 bmse001139 BMET001139 40 covalent SING C2 H22 no N 40 bmse001139 BMET001139 41 covalent SING C2 H24 no N 41 bmse001139 BMET001139 42 covalent AROM C10 C8 yes N 42 bmse001139 BMET001139 43 covalent AROM C5 C3 yes N 43 bmse001139 BMET001139 44 covalent SING C5 H26 no N 44 bmse001139 BMET001139 45 covalent AROM C8 C11 yes N 45 bmse001139 BMET001139 46 covalent SING C8 H30 no N 46 bmse001139 BMET001139 47 covalent AROM C3 C11 yes N 47 bmse001139 BMET001139 48 covalent SING C3 H35 no N 48 bmse001139 BMET001139 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_02883 . . bmse001139 BMET001139 yes PDB ESL comp_id 'Ligand/non-standard residue in PDB Ligand Expo' bmse001139 BMET001139 yes PubChem 5756 cid . bmse001139 BMET001139 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 bmse001139 BMET001139 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001139 _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 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich Estriol 'E1253 Sigma' bmse001139 1 2 DMSO . . . . . solvent 100.0 % . . . bmse001139 1 3 TMS . . . . . reference 0.05 % . . . bmse001139 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 bmse001139 _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 bmse001139 1 temperature 298 0.1 K bmse001139 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001139 _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 bmse001139 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001139 1 'data analysis' bmse001139 1 'peak picking' bmse001139 1 processing bmse001139 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001139 _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/ bmse001139 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001139 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001139 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 bmse001139 _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 bmse001139 _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 bmse001139 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001139 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001139 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001139 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001139 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001139 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001139 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001139 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001139 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001139 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' bmse001139 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001139 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001139 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001139 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001139 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001139 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001139 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001139 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001139 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001139 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001139 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001139 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001139 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001139 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001139 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001139 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001139 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001139 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001139 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001139 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001139 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001139 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001139 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 bmse001139 _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 bmse001139 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001139 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 bmse001139 _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 bmse001139 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001139 1 3 '1D 13C' 1 $sample_1 bmse001139 1 4 '1D DEPT90' 1 $sample_1 bmse001139 1 5 '1D DEPT135' 1 $sample_1 bmse001139 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001139 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001139 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001139 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001139 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 bmse001139 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 4 1 1 1 BMET001139 C18 C 13 42.9321 1 bmse001139 1 2 5 1 1 1 BMET001139 C15 C 13 46.7256 1 bmse001139 1 3 6 1 1 1 BMET001139 C14 C 13 37.5276 1 bmse001139 1 4 7 1 1 1 BMET001139 C13 C 13 43.103 1 bmse001139 1 5 8 1 1 1 BMET001139 C17 C 13 88.2937 1 bmse001139 1 6 9 1 1 1 BMET001139 C7 C 13 25.2392 1 bmse001139 1 7 10 1 1 1 BMET001139 C9 C 13 33.6277 1 bmse001139 1 8 11 1 1 1 BMET001139 C16 C 13 76.402 1 bmse001139 1 9 12 1 1 1 BMET001139 C6 C 13 26.6373 1 bmse001139 1 10 13 1 1 1 BMET001139 C4 C 13 36.2031 1 bmse001139 1 11 14 1 1 1 BMET001139 C1 C 13 12.03 1 bmse001139 1 12 15 1 1 1 BMET001139 C12 C 13 136.7237 1 bmse001139 1 13 16 1 1 1 BMET001139 C2 C 13 28.624 1 bmse001139 1 14 17 1 1 1 BMET001139 C10 C 13 129.9744 1 bmse001139 1 15 18 1 1 1 BMET001139 C5 C 13 125.4851 1 bmse001139 1 16 19 1 1 1 BMET001139 C8 C 13 114.6769 1 bmse001139 1 17 20 1 1 1 BMET001139 C3 C 13 112.2943 1 bmse001139 1 18 21 1 1 1 BMET001139 C11 C 13 154.4717 1 bmse001139 1 19 22 1 1 1 BMET001139 H45 H 1 1.4265 1 bmse001139 1 20 23 1 1 1 BMET001139 H44 H 1 1.2501 1 bmse001139 1 21 24 1 1 1 BMET001139 H43 H 1 2.106 1 bmse001139 1 22 25 1 1 1 BMET001139 H40 H 1 3.3039 1 bmse001139 1 23 26 1 1 1 BMET001139 H39 H 1 1.2812 2 bmse001139 1 24 27 1 1 1 BMET001139 H38 H 1 2.2149 2 bmse001139 1 25 28 1 1 1 BMET001139 H42 H 1 1.4213 2 bmse001139 1 26 29 1 1 1 BMET001139 H33 H 1 1.6858 2 bmse001139 1 27 30 1 1 1 BMET001139 H34 H 1 3.8472 1 bmse001139 1 28 31 1 1 1 BMET001139 H36 H 1 1.2449 2 bmse001139 1 29 32 1 1 1 BMET001139 H37 H 1 1.7481 2 bmse001139 1 30 33 1 1 1 BMET001139 H41 H 1 1.2345 2 bmse001139 1 31 34 1 1 1 BMET001139 H31 H 1 1.774 2 bmse001139 1 32 35 1 1 1 BMET001139 H32 H 1 0.6691 1 bmse001139 1 33 36 1 1 1 BMET001139 H28 H 1 0.6691 1 bmse001139 1 34 37 1 1 1 BMET001139 H29 H 1 0.6691 1 bmse001139 1 35 38 1 1 1 BMET001139 H22 H 1 2.7025 1 bmse001139 1 36 39 1 1 1 BMET001139 H24 H 1 2.7025 1 bmse001139 1 37 42 1 1 1 BMET001139 H26 H 1 7.0312 1 bmse001139 1 38 43 1 1 1 BMET001139 H30 H 1 6.4287 1 bmse001139 1 39 44 1 1 1 BMET001139 H35 H 1 6.5018 1 bmse001139 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 bmse001139 _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 bmse001139 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 bmse001139 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001139 1 2 bmse001139 1 3 bmse001139 1 4 bmse001139 1 5 bmse001139 1 6 bmse001139 1 7 bmse001139 1 8 bmse001139 1 9 bmse001139 1 10 bmse001139 1 11 bmse001139 1 12 bmse001139 1 13 bmse001139 1 14 bmse001139 1 15 bmse001139 1 16 bmse001139 1 17 bmse001139 1 18 bmse001139 1 19 bmse001139 1 20 bmse001139 1 21 bmse001139 1 22 bmse001139 1 23 bmse001139 1 24 bmse001139 1 25 bmse001139 1 26 bmse001139 1 27 bmse001139 1 28 bmse001139 1 29 bmse001139 1 30 bmse001139 1 31 bmse001139 1 32 bmse001139 1 33 bmse001139 1 34 bmse001139 1 35 bmse001139 1 36 bmse001139 1 37 bmse001139 1 38 bmse001139 1 39 bmse001139 1 40 bmse001139 1 41 bmse001139 1 42 bmse001139 1 43 bmse001139 1 44 bmse001139 1 45 bmse001139 1 46 bmse001139 1 47 bmse001139 1 48 bmse001139 1 49 bmse001139 1 50 bmse001139 1 51 bmse001139 1 52 bmse001139 1 53 bmse001139 1 54 bmse001139 1 55 bmse001139 1 56 bmse001139 1 57 bmse001139 1 58 bmse001139 1 59 bmse001139 1 60 bmse001139 1 61 bmse001139 1 62 bmse001139 1 63 bmse001139 1 64 bmse001139 1 65 bmse001139 1 66 bmse001139 1 67 bmse001139 1 68 bmse001139 1 69 bmse001139 1 70 bmse001139 1 71 bmse001139 1 72 bmse001139 1 73 bmse001139 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 6.42 'relative height' bmse001139 1 2 1.95 'relative height' bmse001139 1 3 2.02 'relative height' bmse001139 1 4 1.30 'relative height' bmse001139 1 5 1.42 'relative height' bmse001139 1 6 1.20 'relative height' bmse001139 1 7 1.34 'relative height' bmse001139 1 8 2.67 'relative height' bmse001139 1 9 2.30 'relative height' bmse001139 1 10 0.42 'relative height' bmse001139 1 11 0.43 'relative height' bmse001139 1 12 1.44 'relative height' bmse001139 1 13 1.47 'relative height' bmse001139 1 14 0.48 'relative height' bmse001139 1 15 0.91 'relative height' bmse001139 1 16 0.80 'relative height' bmse001139 1 17 0.84 'relative height' bmse001139 1 18 0.76 'relative height' bmse001139 1 19 0.43 'relative height' bmse001139 1 20 0.38 'relative height' bmse001139 1 21 2.68 'relative height' bmse001139 1 22 1.35 'relative height' bmse001139 1 23 2.29 'relative height' bmse001139 1 24 1.26 'relative height' bmse001139 1 25 0.56 'relative height' bmse001139 1 26 1.63 'relative height' bmse001139 1 27 1.59 'relative height' bmse001139 1 28 0.39 'relative height' bmse001139 1 29 0.76 'relative height' bmse001139 1 30 1.00 'relative height' bmse001139 1 31 0.70 'relative height' bmse001139 1 32 0.32 'relative height' bmse001139 1 33 0.59 'relative height' bmse001139 1 34 0.61 'relative height' bmse001139 1 35 0.42 'relative height' bmse001139 1 36 0.69 'relative height' bmse001139 1 37 0.72 'relative height' bmse001139 1 38 0.42 'relative height' bmse001139 1 39 0.65 'relative height' bmse001139 1 40 0.42 'relative height' bmse001139 1 41 1.10 'relative height' bmse001139 1 42 0.68 'relative height' bmse001139 1 43 1.12 'relative height' bmse001139 1 44 0.86 'relative height' bmse001139 1 45 0.79 'relative height' bmse001139 1 46 0.81 'relative height' bmse001139 1 47 0.79 'relative height' bmse001139 1 48 0.61 'relative height' bmse001139 1 49 0.66 'relative height' bmse001139 1 50 0.37 'relative height' bmse001139 1 51 1.07 'relative height' bmse001139 1 52 1.10 'relative height' bmse001139 1 53 0.45 'relative height' bmse001139 1 54 0.36 'relative height' bmse001139 1 55 0.61 'relative height' bmse001139 1 56 1.50 'relative height' bmse001139 1 57 1.46 'relative height' bmse001139 1 58 2.12 'relative height' bmse001139 1 59 0.73 'relative height' bmse001139 1 60 0.28 'relative height' bmse001139 1 61 0.62 'relative height' bmse001139 1 62 0.54 'relative height' bmse001139 1 63 0.36 'relative height' bmse001139 1 64 0.83 'relative height' bmse001139 1 65 1.03 'relative height' bmse001139 1 66 1.09 'relative height' bmse001139 1 67 2.62 'relative height' bmse001139 1 68 1.35 'relative height' bmse001139 1 69 1.26 'relative height' bmse001139 1 70 0.99 'relative height' bmse001139 1 71 0.38 'relative height' bmse001139 1 72 0.39 'relative height' bmse001139 1 73 15.00 'relative height' bmse001139 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 8.9975 bmse001139 1 2 1 7.0376 bmse001139 1 3 1 7.0206 bmse001139 1 4 1 6.5093 bmse001139 1 5 1 6.5042 bmse001139 1 6 1 6.4925 bmse001139 1 7 1 6.4873 bmse001139 1 8 1 6.4270 bmse001139 1 9 1 6.4220 bmse001139 1 10 1 4.6960 bmse001139 1 11 1 4.6862 bmse001139 1 12 1 4.6265 bmse001139 1 13 1 4.6160 bmse001139 1 14 1 3.8530 bmse001139 1 15 1 3.8424 bmse001139 1 16 1 3.8339 bmse001139 1 17 1 3.8266 bmse001139 1 18 1 3.8241 bmse001139 1 19 1 3.8160 bmse001139 1 20 1 3.8128 bmse001139 1 21 1 3.3667 bmse001139 1 22 1 3.2981 bmse001139 1 23 1 3.2877 bmse001139 1 24 1 3.2773 bmse001139 1 25 1 2.7140 bmse001139 1 26 1 2.6941 bmse001139 1 27 1 2.6858 bmse001139 1 28 1 2.5118 bmse001139 1 29 1 2.5084 bmse001139 1 30 1 2.5049 bmse001139 1 31 1 2.5014 bmse001139 1 32 1 2.4980 bmse001139 1 33 1 2.2225 bmse001139 1 34 1 2.2142 bmse001139 1 35 1 2.2039 bmse001139 1 36 1 2.1959 bmse001139 1 37 1 2.1896 bmse001139 1 38 1 2.1137 bmse001139 1 39 1 2.1002 bmse001139 1 40 1 2.0819 bmse001139 1 41 1 1.7784 bmse001139 1 42 1 1.7722 bmse001139 1 43 1 1.7546 bmse001139 1 44 1 1.7491 bmse001139 1 45 1 1.7441 bmse001139 1 46 1 1.7394 bmse001139 1 47 1 1.7300 bmse001139 1 48 1 1.7251 bmse001139 1 49 1 1.7142 bmse001139 1 50 1 1.6959 bmse001139 1 51 1 1.6839 bmse001139 1 52 1 1.6658 bmse001139 1 53 1 1.6535 bmse001139 1 54 1 1.6354 bmse001139 1 55 1 1.4398 bmse001139 1 56 1 1.4248 bmse001139 1 57 1 1.4227 bmse001139 1 58 1 1.4069 bmse001139 1 59 1 1.3913 bmse001139 1 60 1 1.3757 bmse001139 1 61 1 1.2964 bmse001139 1 62 1 1.2896 bmse001139 1 63 1 1.2831 bmse001139 1 64 1 1.2704 bmse001139 1 65 1 1.2641 bmse001139 1 66 1 1.2605 bmse001139 1 67 1 1.2408 bmse001139 1 68 1 1.2294 bmse001139 1 69 1 1.2195 bmse001139 1 70 1 1.2104 bmse001139 1 71 1 1.1921 bmse001139 1 72 1 1.1846 bmse001139 1 73 1 0.6571 bmse001139 1 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 bmse001139 _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 bmse001139 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 bmse001139 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001139 4 2 bmse001139 4 3 bmse001139 4 4 bmse001139 4 5 bmse001139 4 6 bmse001139 4 7 bmse001139 4 8 bmse001139 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 9.63 'relative height' bmse001139 4 2 13.69 'relative height' bmse001139 4 3 12.55 'relative height' bmse001139 4 4 10.81 'relative height' bmse001139 4 5 15.00 'relative height' bmse001139 4 6 9.05 'relative height' bmse001139 4 7 11.73 'relative height' bmse001139 4 8 10.27 'relative height' bmse001139 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 1 125.5580 bmse001139 4 2 1 114.5034 bmse001139 4 3 1 112.2920 bmse001139 4 4 1 88.3478 bmse001139 4 5 1 76.2673 bmse001139 4 6 1 46.9038 bmse001139 4 7 1 43.1057 bmse001139 4 8 1 37.8143 bmse001139 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 bmse001139 _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' 236.77 ppm bmse001139 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 bmse001139 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001139 5 2 bmse001139 5 3 bmse001139 5 4 bmse001139 5 5 bmse001139 5 6 bmse001139 5 7 bmse001139 5 8 bmse001139 5 9 bmse001139 5 10 bmse001139 5 11 bmse001139 5 12 bmse001139 5 13 bmse001139 5 14 bmse001139 5 15 bmse001139 5 16 bmse001139 5 17 bmse001139 5 18 bmse001139 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 1.20 'relative height' bmse001139 5 2 1.40 'relative height' bmse001139 5 3 1.51 'relative height' bmse001139 5 4 1.44 'relative height' bmse001139 5 5 1.51 'relative height' bmse001139 5 6 1.36 'relative height' bmse001139 5 7 1.85 'relative height' bmse001139 5 8 1.50 'relative height' bmse001139 5 9 1.71 'relative height' bmse001139 5 10 1.98 'relative height' bmse001139 5 11 1.75 'relative height' bmse001139 5 12 1.43 'relative height' bmse001139 5 13 1.23 'relative height' bmse001139 5 14 1.24 'relative height' bmse001139 5 15 1.22 'relative height' bmse001139 5 16 1.26 'relative height' bmse001139 5 17 1.19 'relative height' bmse001139 5 18 3.39 'relative height' bmse001139 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 1 154.4717 bmse001139 5 2 1 136.7237 bmse001139 5 3 1 129.9744 bmse001139 5 4 1 125.5523 bmse001139 5 5 1 114.5015 bmse001139 5 6 1 112.2898 bmse001139 5 7 1 88.3431 bmse001139 5 8 1 76.2649 bmse001139 5 9 1 46.8997 bmse001139 5 10 1 43.1049 bmse001139 5 11 1 42.9321 bmse001139 5 12 1 37.8107 bmse001139 5 13 1 36.2609 bmse001139 5 14 1 33.6669 bmse001139 5 15 1 28.7515 bmse001139 5 16 1 26.5638 bmse001139 5 17 1 25.2979 bmse001139 5 18 1 12.0236 bmse001139 5 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 21 154.4717 1 18 1 1 1 BMET001139 C11 bmse001139 5 10 1 7 43.1049 1 4 1 1 1 BMET001139 C13 bmse001139 5 11 1 4 42.9321 1 1 1 1 1 BMET001139 C18 bmse001139 5 12 1 6 37.8107 1 3 1 1 1 BMET001139 C14 bmse001139 5 13 1 13 36.2609 1 10 1 1 1 BMET001139 C4 bmse001139 5 14 1 10 33.6669 1 7 1 1 1 BMET001139 C9 bmse001139 5 15 1 16 28.7515 1 13 1 1 1 BMET001139 C2 bmse001139 5 16 1 12 26.5638 1 9 1 1 1 BMET001139 C6 bmse001139 5 17 1 9 25.2979 1 6 1 1 1 BMET001139 C7 bmse001139 5 18 1 14 12.0236 1 11 1 1 1 BMET001139 C1 bmse001139 5 2 1 15 136.7237 1 12 1 1 1 BMET001139 C12 bmse001139 5 3 1 17 129.9744 1 14 1 1 1 BMET001139 C10 bmse001139 5 4 1 18 125.5523 1 15 1 1 1 BMET001139 C5 bmse001139 5 5 1 19 114.5015 1 16 1 1 1 BMET001139 C8 bmse001139 5 6 1 20 112.2898 1 17 1 1 1 BMET001139 C3 bmse001139 5 7 1 8 88.3431 1 5 1 1 1 BMET001139 C17 bmse001139 5 8 1 11 76.2649 1 8 1 1 1 BMET001139 C16 bmse001139 5 9 1 5 46.8997 1 2 1 1 1 BMET001139 C15 bmse001139 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 bmse001139 _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 bmse001139 6 2 H 1 'Full H' 12.99 ppm bmse001139 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 bmse001139 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001139 6 2 bmse001139 6 3 bmse001139 6 4 bmse001139 6 5 bmse001139 6 6 bmse001139 6 7 bmse001139 6 8 bmse001139 6 9 bmse001139 6 10 bmse001139 6 11 bmse001139 6 12 bmse001139 6 13 bmse001139 6 14 bmse001139 6 15 bmse001139 6 16 bmse001139 6 17 bmse001139 6 18 bmse001139 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 125191.63 'absolute height' bmse001139 6 2 213564.34 'absolute height' bmse001139 6 3 197596.59 'absolute height' bmse001139 6 4 228381.57 'absolute height' bmse001139 6 5 175908.17 'absolute height' bmse001139 6 6 105718.23 'absolute height' bmse001139 6 7 112481.26 'absolute height' bmse001139 6 8 96984.67 'absolute height' bmse001139 6 9 64782.11 'absolute height' bmse001139 6 10 111749.45 'absolute height' bmse001139 6 11 95709.80 'absolute height' bmse001139 6 12 144577.10 'absolute height' bmse001139 6 13 255150.75 'absolute height' bmse001139 6 14 81315.67 'absolute height' bmse001139 6 15 99879.08 'absolute height' bmse001139 6 16 46881.78 'absolute height' bmse001139 6 17 87649.93 'absolute height' bmse001139 6 18 450092.71 'absolute height' bmse001139 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 1 125.4851 bmse001139 6 1 2 7.0312 bmse001139 6 2 1 114.6769 bmse001139 6 2 2 6.4287 bmse001139 6 3 1 112.2943 bmse001139 6 3 2 6.5018 bmse001139 6 4 1 88.2937 bmse001139 6 4 2 3.3039 bmse001139 6 5 1 76.4020 bmse001139 6 5 2 3.8472 bmse001139 6 6 1 46.7256 bmse001139 6 6 2 1.4265 bmse001139 6 7 1 42.9728 bmse001139 6 7 2 2.1060 bmse001139 6 8 1 37.5276 bmse001139 6 8 2 1.2501 bmse001139 6 9 1 36.2031 bmse001139 6 9 2 1.2345 bmse001139 6 10 1 36.1295 bmse001139 6 10 2 1.7740 bmse001139 6 11 1 33.5541 bmse001139 6 11 2 1.6858 bmse001139 6 12 1 33.6277 bmse001139 6 12 2 1.4213 bmse001139 6 13 1 28.6240 bmse001139 6 13 2 2.7025 bmse001139 6 14 1 26.6373 bmse001139 6 14 2 1.2449 bmse001139 6 15 1 26.6373 bmse001139 6 15 2 1.7481 bmse001139 6 16 1 25.2392 bmse001139 6 16 2 1.2812 bmse001139 6 17 1 25.2392 bmse001139 6 17 2 2.2149 bmse001139 6 18 1 11.9941 bmse001139 6 18 2 0.6691 bmse001139 6 stop_ save_