data_bmse001102 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001102 _Entry.Title ; (Z)-octadec-11-enoic acid ; _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/BMSE001102 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. . . bmse001102 2 Lawrence Clos L. J. II bmse001102 3 Christopher Stancic C. . . bmse001102 4 Mark Anderson M. E. . bmse001102 5 John Markley J. L. . bmse001102 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 bmse001102 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001102 spectral_peak_list 5 bmse001102 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 18 bmse001102 '1H chemical shifts' 33 bmse001102 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 . bmse001102 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001102 3 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001102 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001102 _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. bmse001102 1 2 Tanya Barrett T. . bmse001102 1 3 Dennis Benson D. A. bmse001102 1 4 Stephen Bryant S. H. bmse001102 1 5 Kathi Canese K. . bmse001102 1 6 Vyacheslav Chetvenin V. . bmse001102 1 7 Deanna Church D. M. bmse001102 1 8 Michael DiCuccio M. . bmse001102 1 9 Ron Edgar R. . bmse001102 1 10 Scott Federhen S. . bmse001102 1 11 Lewis Geer L. Y. bmse001102 1 13 Yuri Kapustin Y. . bmse001102 1 14 Oleg Khovayko O. . bmse001102 1 15 David Landsman D. . bmse001102 1 16 David Lipman D. J. bmse001102 1 17 Thomas Madden T. L. bmse001102 1 18 Donna Maglott D. R. bmse001102 1 19 James Ostell J. . bmse001102 1 20 Vadim Miller V. . bmse001102 1 21 Kim Pruitt K. D. bmse001102 1 22 Gregory Schuler G. D. bmse001102 1 23 Edwin Sequeira E. . bmse001102 1 24 Steven Sherry S. T. bmse001102 1 25 Karl Sirotkin K. . bmse001102 1 26 Alexandre Souvorov A. . bmse001102 1 27 Grigory Starchenko G. . bmse001102 1 28 Roman Tatusov R. L. bmse001102 1 29 Tatiana Tatusova T. A. bmse001102 1 30 Lukas Wagner L. . bmse001102 1 31 Eugene Yaschenko E. . bmse001102 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001102 _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 bmse001102 2 2 M Jofre M. F. . bmse001102 2 3 James Ellinger J. J. . bmse001102 2 4 William Westler W. M. . bmse001102 2 5 John Markley J. L. . bmse001102 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001102 _Assembly.ID 1 _Assembly.Name '(Z)-octadec-11-enoic acid' _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 '(Z)-octadec-11-enoic acid' 1 $entity_1 yes native no no bmse001102 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 BMET001102 O19 O bmse001102 1 2 1 1 1 1 BMET001102 O20 O bmse001102 1 3 1 1 1 1 BMET001102 C13 C bmse001102 1 4 1 1 1 1 BMET001102 C12 C bmse001102 1 5 1 1 1 1 BMET001102 C14 C bmse001102 1 6 1 1 1 1 BMET001102 C11 C bmse001102 1 7 1 1 1 1 BMET001102 C15 C bmse001102 1 8 1 1 1 1 BMET001102 C10 C bmse001102 1 9 1 1 1 1 BMET001102 C16 C bmse001102 1 10 1 1 1 1 BMET001102 C9 C bmse001102 1 11 1 1 1 1 BMET001102 C5 C bmse001102 1 12 1 1 1 1 BMET001102 C4 C bmse001102 1 13 1 1 1 1 BMET001102 C6 C bmse001102 1 14 1 1 1 1 BMET001102 C3 C bmse001102 1 15 1 1 1 1 BMET001102 C8 C bmse001102 1 16 1 1 1 1 BMET001102 C17 C bmse001102 1 17 1 1 1 1 BMET001102 C7 C bmse001102 1 18 1 1 1 1 BMET001102 C2 C bmse001102 1 19 1 1 1 1 BMET001102 C1 C bmse001102 1 20 1 1 1 1 BMET001102 C18 C bmse001102 1 21 1 1 1 1 BMET001102 H54 H bmse001102 1 22 1 1 1 1 BMET001102 H44 H bmse001102 1 23 1 1 1 1 BMET001102 H45 H bmse001102 1 24 1 1 1 1 BMET001102 H42 H bmse001102 1 25 1 1 1 1 BMET001102 H43 H bmse001102 1 26 1 1 1 1 BMET001102 H46 H bmse001102 1 27 1 1 1 1 BMET001102 H47 H bmse001102 1 28 1 1 1 1 BMET001102 H40 H bmse001102 1 29 1 1 1 1 BMET001102 H41 H bmse001102 1 30 1 1 1 1 BMET001102 H48 H bmse001102 1 31 1 1 1 1 BMET001102 H49 H bmse001102 1 32 1 1 1 1 BMET001102 H38 H bmse001102 1 33 1 1 1 1 BMET001102 H39 H bmse001102 1 34 1 1 1 1 BMET001102 H50 H bmse001102 1 35 1 1 1 1 BMET001102 H51 H bmse001102 1 36 1 1 1 1 BMET001102 H36 H bmse001102 1 37 1 1 1 1 BMET001102 H37 H bmse001102 1 38 1 1 1 1 BMET001102 H30 H bmse001102 1 39 1 1 1 1 BMET001102 H31 H bmse001102 1 40 1 1 1 1 BMET001102 H28 H bmse001102 1 41 1 1 1 1 BMET001102 H29 H bmse001102 1 42 1 1 1 1 BMET001102 H32 H bmse001102 1 43 1 1 1 1 BMET001102 H33 H bmse001102 1 44 1 1 1 1 BMET001102 H26 H bmse001102 1 45 1 1 1 1 BMET001102 H27 H bmse001102 1 46 1 1 1 1 BMET001102 H35 H bmse001102 1 47 1 1 1 1 BMET001102 H52 H bmse001102 1 48 1 1 1 1 BMET001102 H53 H bmse001102 1 49 1 1 1 1 BMET001102 H34 H bmse001102 1 50 1 1 1 1 BMET001102 H24 H bmse001102 1 51 1 1 1 1 BMET001102 H25 H bmse001102 1 52 1 1 1 1 BMET001102 H21 H bmse001102 1 53 1 1 1 1 BMET001102 H23 H bmse001102 1 54 1 1 1 1 BMET001102 H22 H bmse001102 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001102 _Entity.ID 1 _Entity.Name '(Z)-octadec-11-enoic acid' _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 BMET001102 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 282.46136 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 BMET001102 $chem_comp_1 bmse001102 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 bmse001102 _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 bmse001102 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 bmse001102 _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' bmse001102 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 bmse001102 _Chem_comp.ID BMET001102 _Chem_comp.Provenance BMRB _Chem_comp.Name '(Z)-octadec-11-enoic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001102 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 54 _Chem_comp.Number_atoms_nh 20 _Chem_comp.InChI_code InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7- _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C18H34O2 _Chem_comp.Formula_weight 282.46136 _Chem_comp.Formula_mono_iso_wt_nat 282.255880328001 _Chem_comp.Formula_mono_iso_wt_13C 300.316267412001 _Chem_comp.Formula_mono_iso_wt_15N 282.255880328001 _Chem_comp.Formula_mono_iso_wt_13C_15N 300.316267412001 _Chem_comp.Image_file_name bmse001102.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001102.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 'cis-Vaccenic acid' name bmse001102 BMET001102 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 CCCCCC/C=C\CCCCCCCCCC(=O)O SMILES OpenBabel 2.3.2 bmse001102 BMET001102 CCCCCC/C=C\CCCCCCCCCC(=O)O SMILES_CANONICAL OpenBabel 2.3.2 bmse001102 BMET001102 CCCCCC/C=C\CCCCCCCCCC(=O)O SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001102 BMET001102 CCCCCC/C=C\CCCCCCCCCC(=O)O SMILES_ISOMERIC RDKit 2015.09.2 bmse001102 BMET001102 CCCCCCC=CCCCCCCCCCC(=O)O SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001102 BMET001102 CCCCCCC=CCCCCCCCCCC(=O)O SMILES_CANONICAL RDKit 2015.09.2 bmse001102 BMET001102 InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7+ INCHI RDKit 2015.09.2 bmse001102 BMET001102 InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7- INCHI OpenBabel 2.3.2 bmse001102 BMET001102 InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7- INCHI PUBCHEM_IUPAC na bmse001102 BMET001102 OC(=O)CCCCCCCCCC=CCCCCCC SMILES RDKit 2015.09.2 bmse001102 BMET001102 UWHZIFQPPBDJPM-BQYQJAHWSA-N INCHI_KEY RDKit 2015.09.2 bmse001102 BMET001102 UWHZIFQPPBDJPM-FPLPWBNLSA-N INCHI_KEY OpenBabel 2.3.2 bmse001102 BMET001102 UWHZIFQPPBDJPM-FPLPWBNLSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001102 BMET001102 InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7- INCHI ALATIS 1.0 bmse001102 BMET001102 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 '(Z)-11-octadecenoic acid' PUBCHEM_IUPAC_CAS_NAME na na bmse001102 BMET001102 '(Z)-octadec-11-enoic acid' PUBCHEM_IUPAC_NAME na na bmse001102 BMET001102 '(Z)-octadec-11-enoic acid' PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001102 BMET001102 '(Z)-octadec-11-enoic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001102 BMET001102 '(Z)-octadec-11-enoic acid' 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001102 BMET001102 'VACCENIC ACID' 'SYSTEMATIC NAME' na na bmse001102 BMET001102 'asclepic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001102 BMET001102 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 O19 O N 0 no 2.5369 -1.5 1 bmse001102 BMET001102 O20 O N 0 no 3.403 -3.0 2 bmse001102 BMET001102 C13 C N 0 no 7.7331 -1.5 3 bmse001102 BMET001102 C12 C N 0 no 8.5991 -2.0 4 bmse001102 BMET001102 C14 C N 0 no 6.8671 -2.0 5 bmse001102 BMET001102 C11 C N 0 no 9.4651 -1.5 6 bmse001102 BMET001102 C15 C N 0 no 6.001 -1.5 7 bmse001102 BMET001102 C10 C N 0 no 10.3312 -2.0 8 bmse001102 BMET001102 C16 C N 0 no 5.135 -2.0 9 bmse001102 BMET001102 C9 C N 0 no 11.1972 -1.5 10 bmse001102 BMET001102 C5 C N 0 no 13.7953 0.0 11 bmse001102 BMET001102 C4 C N 0 no 13.7953 1.0 12 bmse001102 BMET001102 C6 C N 0 no 12.9292 -0.5 13 bmse001102 BMET001102 C3 C N 0 no 14.6613 1.5 14 bmse001102 BMET001102 C8 C N 0 no 12.0632 -2.0 15 bmse001102 BMET001102 C17 C N 0 no 4.269 -1.5 16 bmse001102 BMET001102 C7 C N 0 no 12.9292 -1.5 17 bmse001102 BMET001102 C2 C N 0 no 14.6613 2.5 18 bmse001102 BMET001102 C1 C N 0 no 15.5273 3.0 19 bmse001102 BMET001102 C18 C N 0 no 3.403 -2.0 20 bmse001102 BMET001102 H54 H N 0 no 8.1316 -1.025 21 bmse001102 BMET001102 H44 H N 0 no 7.3346 -1.025 22 bmse001102 BMET001102 H45 H N 0 no 8.2006 -2.475 23 bmse001102 BMET001102 H42 H N 0 no 8.9976 -2.475 24 bmse001102 BMET001102 H43 H N 0 no 6.4685 -2.475 25 bmse001102 BMET001102 H46 H N 0 no 7.2656 -2.475 26 bmse001102 BMET001102 H47 H N 0 no 9.8637 -1.025 27 bmse001102 BMET001102 H40 H N 0 no 9.0666 -1.025 28 bmse001102 BMET001102 H41 H N 0 no 6.3996 -1.025 29 bmse001102 BMET001102 H48 H N 0 no 5.6025 -1.025 30 bmse001102 BMET001102 H49 H N 0 no 9.9326 -2.475 31 bmse001102 BMET001102 H38 H N 0 no 10.7297 -2.475 32 bmse001102 BMET001102 H39 H N 0 no 4.7365 -2.475 33 bmse001102 BMET001102 H50 H N 0 no 5.5335 -2.475 34 bmse001102 BMET001102 H51 H N 0 no 11.5957 -1.025 35 bmse001102 BMET001102 H36 H N 0 no 10.7987 -1.025 36 bmse001102 BMET001102 H37 H N 0 no 14.0073 -0.5826 37 bmse001102 BMET001102 H30 H N 0 no 14.4058 0.1077 38 bmse001102 BMET001102 H31 H N 0 no 13.5832 1.5826 39 bmse001102 BMET001102 H28 H N 0 no 13.1847 0.8923 40 bmse001102 BMET001102 H29 H N 0 no 12.7172 0.0826 41 bmse001102 BMET001102 H32 H N 0 no 12.3187 -0.6077 42 bmse001102 BMET001102 H33 H N 0 no 14.8733 0.9174 43 bmse001102 BMET001102 H26 H N 0 no 15.2719 1.6077 44 bmse001102 BMET001102 H27 H N 0 no 12.0632 -2.62 45 bmse001102 BMET001102 H35 H N 0 no 4.6675 -1.025 46 bmse001102 BMET001102 H52 H N 0 no 3.8705 -1.025 47 bmse001102 BMET001102 H53 H N 0 no 13.4662 -1.81 48 bmse001102 BMET001102 H34 H N 0 no 14.4492 3.0826 49 bmse001102 BMET001102 H24 H N 0 no 14.0507 2.3923 50 bmse001102 BMET001102 H25 H N 0 no 15.8373 2.4631 51 bmse001102 BMET001102 H21 H N 0 no 16.0643 3.31 52 bmse001102 BMET001102 H23 H N 0 no 15.2173 3.5369 53 bmse001102 BMET001102 H22 H N 0 no 2.0 -1.81 54 bmse001102 BMET001102 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 ester SING O19 C18 no N 1 bmse001102 BMET001102 2 covalent SING O19 H22 no N 2 bmse001102 BMET001102 3 carbonyl DOUB O20 C18 no N 3 bmse001102 BMET001102 4 covalent SING C13 C12 no N 4 bmse001102 BMET001102 5 covalent SING C13 C14 no N 5 bmse001102 BMET001102 6 covalent SING C13 H54 no N 6 bmse001102 BMET001102 7 covalent SING C13 H44 no N 7 bmse001102 BMET001102 8 covalent SING C12 C11 no N 8 bmse001102 BMET001102 9 covalent SING C12 H45 no N 9 bmse001102 BMET001102 10 covalent SING C12 H42 no N 10 bmse001102 BMET001102 11 covalent SING C14 C15 no N 11 bmse001102 BMET001102 12 covalent SING C14 H43 no N 12 bmse001102 BMET001102 13 covalent SING C14 H46 no N 13 bmse001102 BMET001102 14 covalent SING C11 C10 no N 14 bmse001102 BMET001102 15 covalent SING C11 H47 no N 15 bmse001102 BMET001102 16 covalent SING C11 H40 no N 16 bmse001102 BMET001102 17 covalent SING C15 C16 no N 17 bmse001102 BMET001102 18 covalent SING C15 H41 no N 18 bmse001102 BMET001102 19 covalent SING C15 H48 no N 19 bmse001102 BMET001102 20 covalent SING C10 C9 no N 20 bmse001102 BMET001102 21 covalent SING C10 H49 no N 21 bmse001102 BMET001102 22 covalent SING C10 H38 no N 22 bmse001102 BMET001102 23 covalent SING C16 C17 no N 23 bmse001102 BMET001102 24 covalent SING C16 H39 no N 24 bmse001102 BMET001102 25 covalent SING C16 H50 no N 25 bmse001102 BMET001102 26 covalent SING C9 C8 no N 26 bmse001102 BMET001102 27 covalent SING C9 H51 no N 27 bmse001102 BMET001102 28 covalent SING C9 H36 no N 28 bmse001102 BMET001102 29 covalent SING C5 C4 no N 29 bmse001102 BMET001102 30 covalent SING C5 C6 no N 30 bmse001102 BMET001102 31 covalent SING C5 H37 no N 31 bmse001102 BMET001102 32 covalent SING C5 H30 no N 32 bmse001102 BMET001102 33 covalent SING C4 C3 no N 33 bmse001102 BMET001102 34 covalent SING C4 H31 no N 34 bmse001102 BMET001102 35 covalent SING C4 H28 no N 35 bmse001102 BMET001102 36 covalent SING C6 C7 no N 36 bmse001102 BMET001102 37 covalent SING C6 H29 no N 37 bmse001102 BMET001102 38 covalent SING C6 H32 no N 38 bmse001102 BMET001102 39 covalent SING C3 C2 no N 39 bmse001102 BMET001102 40 covalent SING C3 H33 no N 40 bmse001102 BMET001102 41 covalent SING C3 H26 no N 41 bmse001102 BMET001102 42 covalent DOUB C8 C7 no Z 42 bmse001102 BMET001102 43 covalent SING C8 H27 no N 43 bmse001102 BMET001102 44 covalent SING C17 C18 no N 44 bmse001102 BMET001102 45 covalent SING C17 H35 no N 45 bmse001102 BMET001102 46 covalent SING C17 H52 no N 46 bmse001102 BMET001102 47 covalent SING C7 H53 no N 47 bmse001102 BMET001102 48 covalent SING C2 C1 no N 48 bmse001102 BMET001102 49 covalent SING C2 H34 no N 49 bmse001102 BMET001102 50 covalent SING C2 H24 no N 50 bmse001102 BMET001102 51 covalent SING C1 H25 no N 51 bmse001102 BMET001102 52 covalent SING C1 H21 no N 52 bmse001102 BMET001102 53 covalent SING C1 H23 no N 53 bmse001102 BMET001102 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_17330 . . bmse001102 BMET001102 yes PDB VCA comp_id 'Ligand/non-standard residue in PDB Ligand Expo' bmse001102 BMET001102 yes PubChem 5282761 cid . bmse001102 BMET001102 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 bmse001102 BMET001102 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001102 _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 '(Z)-octadec-11-enoic acid' 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich 'cis-Vaccenic acid' V0384 bmse001102 1 2 Chloroform-d . . . . . solvent 100.0 % . . . bmse001102 1 3 TMS . . . . . reference 0.05 % . . . bmse001102 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 bmse001102 _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 bmse001102 1 temperature 298 0.1 K bmse001102 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001102 _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 bmse001102 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001102 1 'data analysis' bmse001102 1 'peak picking' bmse001102 1 processing bmse001102 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001102 _Software.ID 2 _Software.Name NMRbot loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM http://www.nmrfam.wisc.edu/software/nmrbot/ bmse001102 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001102 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001102 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 bmse001102 _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 bmse001102 _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 bmse001102 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001102 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001102 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001102 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001102 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001102 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001102 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001102 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001102 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' bmse001102 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001102 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001102 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001102 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001102 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001102 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001102 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001102 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001102 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001102 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001102 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001102 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001102 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001102 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001102 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001102 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001102 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001102 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001102 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001102 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001102 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001102 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001102 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 bmse001102 _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 bmse001102 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001102 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 bmse001102 _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 bmse001102 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001102 1 3 '1D 13C' 1 $sample_1 bmse001102 1 4 '1D DEPT90' 1 $sample_1 bmse001102 1 5 '1D DEPT135' 1 $sample_1 bmse001102 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001102 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001102 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001102 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001102 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 bmse001102 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 3 1 1 1 BMET001102 C13 C 13 24.6 4 bmse001102 1 2 4 1 1 1 BMET001102 C12 C 13 24.6 4 bmse001102 1 3 5 1 1 1 BMET001102 C14 C 13 24.6 4 bmse001102 1 4 6 1 1 1 BMET001102 C11 C 13 24.6 4 bmse001102 1 5 7 1 1 1 BMET001102 C15 C 13 24.6 4 bmse001102 1 6 8 1 1 1 BMET001102 C10 C 13 24.6 4 bmse001102 1 7 9 1 1 1 BMET001102 C16 C 13 24.6 4 bmse001102 1 8 10 1 1 1 BMET001102 C9 C 13 27.204 4 bmse001102 1 9 11 1 1 1 BMET001102 C5 C 13 24.6 4 bmse001102 1 10 12 1 1 1 BMET001102 C4 C 13 29.4 4 bmse001102 1 11 13 1 1 1 BMET001102 C6 C 13 27.232 4 bmse001102 1 12 14 1 1 1 BMET001102 C3 C 13 31.8 4 bmse001102 1 13 15 1 1 1 BMET001102 C8 C 13 129.856 4 bmse001102 1 14 16 1 1 1 BMET001102 C17 C 13 34.1128 1 bmse001102 1 15 17 1 1 1 BMET001102 C7 C 13 129.9447 4 bmse001102 1 16 18 1 1 1 BMET001102 C2 C 13 22.7 1 bmse001102 1 17 19 1 1 1 BMET001102 C1 C 13 14.1 1 bmse001102 1 18 20 1 1 1 BMET001102 C18 C 13 180.386 1 bmse001102 1 19 21 1 1 1 BMET001102 H54 H 1 1.28 4 bmse001102 1 20 22 1 1 1 BMET001102 H44 H 1 1.3 4 bmse001102 1 21 23 1 1 1 BMET001102 H45 H 1 1.64 4 bmse001102 1 22 24 1 1 1 BMET001102 H42 H 1 1.28 4 bmse001102 1 23 25 1 1 1 BMET001102 H43 H 1 1.28 4 bmse001102 1 24 26 1 1 1 BMET001102 H46 H 1 1.28 4 bmse001102 1 25 27 1 1 1 BMET001102 H47 H 1 1.28 4 bmse001102 1 26 28 1 1 1 BMET001102 H40 H 1 1.28 4 bmse001102 1 27 29 1 1 1 BMET001102 H41 H 1 1.28 4 bmse001102 1 28 30 1 1 1 BMET001102 H48 H 1 1.28 4 bmse001102 1 29 31 1 1 1 BMET001102 H49 H 1 1.28 4 bmse001102 1 30 32 1 1 1 BMET001102 H38 H 1 1.28 4 bmse001102 1 31 33 1 1 1 BMET001102 H39 H 1 1.28 4 bmse001102 1 32 34 1 1 1 BMET001102 H50 H 1 1.28 4 bmse001102 1 33 35 1 1 1 BMET001102 H51 H 1 2.03 1 bmse001102 1 34 36 1 1 1 BMET001102 H36 H 1 2.03 1 bmse001102 1 35 37 1 1 1 BMET001102 H37 H 1 1.28 4 bmse001102 1 36 38 1 1 1 BMET001102 H30 H 1 1.28 4 bmse001102 1 37 39 1 1 1 BMET001102 H31 H 1 1.28 4 bmse001102 1 38 40 1 1 1 BMET001102 H28 H 1 1.28 4 bmse001102 1 39 41 1 1 1 BMET001102 H29 H 1 2.03 1 bmse001102 1 40 42 1 1 1 BMET001102 H32 H 1 2.03 1 bmse001102 1 41 43 1 1 1 BMET001102 H33 H 1 1.28 4 bmse001102 1 42 44 1 1 1 BMET001102 H26 H 1 1.28 4 bmse001102 1 43 45 1 1 1 BMET001102 H27 H 1 5.29 4 bmse001102 1 44 46 1 1 1 BMET001102 H35 H 1 2.36 1 bmse001102 1 45 47 1 1 1 BMET001102 H52 H 1 2.36 1 bmse001102 1 46 48 1 1 1 BMET001102 H53 H 1 5.36 4 bmse001102 1 47 49 1 1 1 BMET001102 H34 H 1 1.3 1 bmse001102 1 48 50 1 1 1 BMET001102 H24 H 1 1.3 1 bmse001102 1 49 51 1 1 1 BMET001102 H25 H 1 0.89 1 bmse001102 1 50 52 1 1 1 BMET001102 H21 H 1 0.89 1 bmse001102 1 51 53 1 1 1 BMET001102 H23 H 1 0.89 1 bmse001102 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse001102 1 1 2 bmse001102 1 1 3 bmse001102 1 1 4 bmse001102 1 1 5 bmse001102 1 1 6 bmse001102 1 1 7 bmse001102 1 1 9 bmse001102 1 1 10 bmse001102 1 1 12 bmse001102 1 2 8 bmse001102 1 2 11 bmse001102 1 3 13 bmse001102 1 3 15 bmse001102 1 4 19 bmse001102 1 4 20 bmse001102 1 4 21 bmse001102 1 4 22 bmse001102 1 4 23 bmse001102 1 4 24 bmse001102 1 4 25 bmse001102 1 4 26 bmse001102 1 4 27 bmse001102 1 4 28 bmse001102 1 4 29 bmse001102 1 4 30 bmse001102 1 4 31 bmse001102 1 4 32 bmse001102 1 4 35 bmse001102 1 4 36 bmse001102 1 4 37 bmse001102 1 4 38 bmse001102 1 4 41 bmse001102 1 4 42 bmse001102 1 5 43 bmse001102 1 5 46 bmse001102 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 bmse001102 _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 bmse001102 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 bmse001102 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001102 1 2 bmse001102 1 3 bmse001102 1 4 bmse001102 1 5 bmse001102 1 6 bmse001102 1 7 bmse001102 1 8 bmse001102 1 9 bmse001102 1 10 bmse001102 1 11 bmse001102 1 12 bmse001102 1 13 bmse001102 1 14 bmse001102 1 15 bmse001102 1 16 bmse001102 1 17 bmse001102 1 18 bmse001102 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 2.54 'relative height' bmse001102 1 2 1.99 'relative height' bmse001102 1 3 3.35 'relative height' bmse001102 1 4 2.18 'relative height' bmse001102 1 5 0.64 'relative height' bmse001102 1 6 0.66 'relative height' bmse001102 1 7 3.80 'relative height' bmse001102 1 8 3.76 'relative height' bmse001102 1 9 1.04 'relative height' bmse001102 1 10 1.63 'relative height' bmse001102 1 11 2.15 'relative height' bmse001102 1 12 1.83 'relative height' bmse001102 1 13 15.00 'relative height' bmse001102 1 14 2.45 'relative height' bmse001102 1 15 4.46 'relative height' bmse001102 1 16 2.70 'relative height' bmse001102 1 17 1.52 'relative height' bmse001102 1 18 0.41 'relative height' bmse001102 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 5.3645 bmse001102 1 2 1 2.3780 bmse001102 1 3 1 2.3630 bmse001102 1 4 1 2.3480 bmse001102 1 5 1 2.2831 bmse001102 1 6 1 2.1967 bmse001102 1 7 1 2.0360 bmse001102 1 8 1 2.0241 bmse001102 1 9 1 1.9450 bmse001102 1 10 1 1.6599 bmse001102 1 11 1 1.6460 bmse001102 1 12 1 1.6313 bmse001102 1 13 1 1.2931 bmse001102 1 14 1 0.9128 bmse001102 1 15 1 0.9003 bmse001102 1 16 1 0.8862 bmse001102 1 17 1 0.8602 bmse001102 1 18 1 5.2854 bmse001102 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 bmse001102 _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 bmse001102 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 bmse001102 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001102 3 2 bmse001102 3 3 bmse001102 3 4 bmse001102 3 5 bmse001102 3 6 bmse001102 3 7 bmse001102 3 8 bmse001102 3 9 bmse001102 3 10 bmse001102 3 11 bmse001102 3 12 bmse001102 3 13 bmse001102 3 14 bmse001102 3 15 bmse001102 3 16 bmse001102 3 17 bmse001102 3 18 bmse001102 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 3.34 'relative height' bmse001102 3 2 7.20 'relative height' bmse001102 3 3 7.78 'relative height' bmse001102 3 4 6.01 'relative height' bmse001102 3 5 7.62 'relative height' bmse001102 3 6 13.55 'relative height' bmse001102 3 7 7.57 'relative height' bmse001102 3 8 8.50 'relative height' bmse001102 3 9 8.90 'relative height' bmse001102 3 10 9.10 'relative height' bmse001102 3 11 2.86 'relative height' bmse001102 3 12 6.94 'relative height' bmse001102 3 13 8.47 'relative height' bmse001102 3 14 8.69 'relative height' bmse001102 3 15 9.09 'relative height' bmse001102 3 16 6.65 'relative height' bmse001102 3 17 7.67 'relative height' bmse001102 3 18 7.45 'relative height' bmse001102 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 1 180.3857 bmse001102 3 2 1 129.9455 bmse001102 3 3 1 129.8564 bmse001102 3 4 1 34.1144 bmse001102 3 5 1 31.8091 bmse001102 3 6 1 29.7615 bmse001102 3 7 1 29.4952 bmse001102 3 8 1 29.4253 bmse001102 3 9 1 29.2802 bmse001102 3 10 1 29.2595 bmse001102 3 11 1 29.2016 bmse001102 3 12 1 29.0738 bmse001102 3 13 1 29.0146 bmse001102 3 14 1 27.2331 bmse001102 3 15 1 27.2063 bmse001102 3 16 1 24.6787 bmse001102 3 17 1 22.6894 bmse001102 3 18 1 14.1400 bmse001102 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 20 180.3857 1 18 1 1 1 BMET001102 C18 bmse001102 3 17 1 18 22.6894 1 16 1 1 1 BMET001102 C2 bmse001102 3 18 1 19 14.1400 1 17 1 1 1 BMET001102 C1 bmse001102 3 4 1 16 34.1144 1 14 1 1 1 BMET001102 C17 bmse001102 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 bmse001102 _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 bmse001102 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 bmse001102 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001102 4 2 bmse001102 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 11.68 'relative height' bmse001102 4 2 15.00 'relative height' bmse001102 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 1 129.9447 bmse001102 4 2 1 129.8555 bmse001102 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 bmse001102 _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 bmse001102 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 bmse001102 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001102 5 2 bmse001102 5 3 bmse001102 5 4 bmse001102 5 5 bmse001102 5 6 bmse001102 5 7 bmse001102 5 8 bmse001102 5 9 bmse001102 5 10 bmse001102 5 11 bmse001102 5 12 bmse001102 5 13 bmse001102 5 14 bmse001102 5 15 bmse001102 5 16 bmse001102 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 5.49 'relative height' bmse001102 5 2 8.35 'relative height' bmse001102 5 3 -9.29 'relative height' bmse001102 5 4 -6.20 'relative height' bmse001102 5 5 -15.00 'relative height' bmse001102 5 6 -8.30 'relative height' bmse001102 5 7 -6.19 'relative height' bmse001102 5 8 -6.21 'relative height' bmse001102 5 9 -6.86 'relative height' bmse001102 5 10 -8.62 'relative height' bmse001102 5 11 -6.77 'relative height' bmse001102 5 12 -12.70 'relative height' bmse001102 5 13 -11.02 'relative height' bmse001102 5 14 -9.49 'relative height' bmse001102 5 15 -6.72 'relative height' bmse001102 5 16 8.83 'relative height' bmse001102 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 1 129.9440 bmse001102 5 2 1 129.8557 bmse001102 5 3 1 34.1128 bmse001102 5 4 1 31.8072 bmse001102 5 5 1 29.7614 bmse001102 5 6 1 29.4943 bmse001102 5 7 1 29.4253 bmse001102 5 8 1 29.2805 bmse001102 5 9 1 29.2577 bmse001102 5 10 1 29.0748 bmse001102 5 11 1 29.0165 bmse001102 5 12 1 27.2323 bmse001102 5 13 1 27.2042 bmse001102 5 14 1 24.6805 bmse001102 5 15 1 22.6876 bmse001102 5 16 1 14.1383 bmse001102 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 bmse001102 _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 bmse001102 6 2 H 1 'Full H' 12.99 ppm bmse001102 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 bmse001102 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001102 6 2 bmse001102 6 3 bmse001102 6 4 bmse001102 6 5 bmse001102 6 6 bmse001102 6 7 bmse001102 6 8 bmse001102 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 185738.36 'absolute height' bmse001102 6 2 175810.73 'absolute height' bmse001102 6 3 55238.89 'absolute height' bmse001102 6 4 209632.24 'absolute height' bmse001102 6 5 695189.27 'absolute height' bmse001102 6 6 130717.35 'absolute height' bmse001102 6 7 99388.47 'absolute height' bmse001102 6 8 91582.42 'absolute height' bmse001102 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 1 129.7905 bmse001102 6 1 2 5.3590 bmse001102 6 2 1 33.9861 bmse001102 6 2 2 2.3512 bmse001102 6 3 1 31.9469 bmse001102 6 3 2 1.2767 bmse001102 6 4 1 27.2644 bmse001102 6 4 2 2.0221 bmse001102 6 5 1 29.1525 bmse001102 6 5 2 1.2925 bmse001102 6 6 1 24.3945 bmse001102 6 6 2 1.6415 bmse001102 6 7 1 22.6574 bmse001102 6 7 2 1.2925 bmse001102 6 8 1 14.0476 bmse001102 6 8 2 0.8881 bmse001102 6 stop_ save_