data_bmse001120 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001120 _Entry.Title ; methyl (10E,12Z)-octadeca-10,12-dienoate ; _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/BMSE001120 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. . . bmse001120 2 Lawrence Clos L. J. II bmse001120 3 Christopher Stancic C. . . bmse001120 4 Mark Anderson M. E. . bmse001120 5 John Markley J. L. . bmse001120 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 bmse001120 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001120 spectral_peak_list 5 bmse001120 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 19 bmse001120 '1H chemical shifts' 34 bmse001120 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2016-02-17 . original BMRB . bmse001120 2 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001120 3 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001120 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001120 _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. bmse001120 1 2 Tanya Barrett T. . bmse001120 1 3 Dennis Benson D. A. bmse001120 1 4 Stephen Bryant S. H. bmse001120 1 5 Kathi Canese K. . bmse001120 1 6 Vyacheslav Chetvenin V. . bmse001120 1 7 Deanna Church D. M. bmse001120 1 8 Michael DiCuccio M. . bmse001120 1 9 Ron Edgar R. . bmse001120 1 10 Scott Federhen S. . bmse001120 1 11 Lewis Geer L. Y. bmse001120 1 13 Yuri Kapustin Y. . bmse001120 1 14 Oleg Khovayko O. . bmse001120 1 15 David Landsman D. . bmse001120 1 16 David Lipman D. J. bmse001120 1 17 Thomas Madden T. L. bmse001120 1 18 Donna Maglott D. R. bmse001120 1 19 James Ostell J. . bmse001120 1 20 Vadim Miller V. . bmse001120 1 21 Kim Pruitt K. D. bmse001120 1 22 Gregory Schuler G. D. bmse001120 1 23 Edwin Sequeira E. . bmse001120 1 24 Steven Sherry S. T. bmse001120 1 25 Karl Sirotkin K. . bmse001120 1 26 Alexandre Souvorov A. . bmse001120 1 27 Grigory Starchenko G. . bmse001120 1 28 Roman Tatusov R. L. bmse001120 1 29 Tatiana Tatusova T. A. bmse001120 1 30 Lukas Wagner L. . bmse001120 1 31 Eugene Yaschenko E. . bmse001120 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001120 _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 bmse001120 2 2 M Jofre M. F. . bmse001120 2 3 James Ellinger J. J. . bmse001120 2 4 William Westler W. M. . bmse001120 2 5 John Markley J. L. . bmse001120 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001120 _Assembly.ID 1 _Assembly.Name 'methyl (10E,12Z)-octadeca-10,12-dienoate' _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 'methyl (10E,12Z)-octadeca-10,12-dienoate' 1 $entity_1 yes native no no bmse001120 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 BMET001120 C1 C bmse001120 1 2 1 1 1 1 BMET001120 C3 C bmse001120 1 3 1 1 1 1 BMET001120 C4 C bmse001120 1 4 1 1 1 1 BMET001120 C5 C bmse001120 1 5 1 1 1 1 BMET001120 C6 C bmse001120 1 6 1 1 1 1 BMET001120 C7 C bmse001120 1 7 1 1 1 1 BMET001120 C8 C bmse001120 1 8 1 1 1 1 BMET001120 C9 C bmse001120 1 9 1 1 1 1 BMET001120 C10 C bmse001120 1 10 1 1 1 1 BMET001120 C11 C bmse001120 1 11 1 1 1 1 BMET001120 C12 C bmse001120 1 12 1 1 1 1 BMET001120 C13 C bmse001120 1 13 1 1 1 1 BMET001120 C14 C bmse001120 1 14 1 1 1 1 BMET001120 C15 C bmse001120 1 15 1 1 1 1 BMET001120 C16 C bmse001120 1 16 1 1 1 1 BMET001120 C17 C bmse001120 1 17 1 1 1 1 BMET001120 C18 C bmse001120 1 18 1 1 1 1 BMET001120 C19 C bmse001120 1 19 1 1 1 1 BMET001120 O20 O bmse001120 1 20 1 1 1 1 BMET001120 O21 O bmse001120 1 21 1 1 1 1 BMET001120 C2 C bmse001120 1 22 1 1 1 1 BMET001120 H23 H bmse001120 1 23 1 1 1 1 BMET001120 H24 H bmse001120 1 24 1 1 1 1 BMET001120 H22 H bmse001120 1 25 1 1 1 1 BMET001120 H28 H bmse001120 1 26 1 1 1 1 BMET001120 H29 H bmse001120 1 27 1 1 1 1 BMET001120 H30 H bmse001120 1 28 1 1 1 1 BMET001120 H31 H bmse001120 1 29 1 1 1 1 BMET001120 H32 H bmse001120 1 30 1 1 1 1 BMET001120 H33 H bmse001120 1 31 1 1 1 1 BMET001120 H34 H bmse001120 1 32 1 1 1 1 BMET001120 H35 H bmse001120 1 33 1 1 1 1 BMET001120 H36 H bmse001120 1 34 1 1 1 1 BMET001120 H37 H bmse001120 1 35 1 1 1 1 BMET001120 H38 H bmse001120 1 36 1 1 1 1 BMET001120 H39 H bmse001120 1 37 1 1 1 1 BMET001120 H40 H bmse001120 1 38 1 1 1 1 BMET001120 H41 H bmse001120 1 39 1 1 1 1 BMET001120 H42 H bmse001120 1 40 1 1 1 1 BMET001120 H43 H bmse001120 1 41 1 1 1 1 BMET001120 H44 H bmse001120 1 42 1 1 1 1 BMET001120 H45 H bmse001120 1 43 1 1 1 1 BMET001120 H46 H bmse001120 1 44 1 1 1 1 BMET001120 H47 H bmse001120 1 45 1 1 1 1 BMET001120 H48 H bmse001120 1 46 1 1 1 1 BMET001120 H49 H bmse001120 1 47 1 1 1 1 BMET001120 H50 H bmse001120 1 48 1 1 1 1 BMET001120 H51 H bmse001120 1 49 1 1 1 1 BMET001120 H52 H bmse001120 1 50 1 1 1 1 BMET001120 H53 H bmse001120 1 51 1 1 1 1 BMET001120 H54 H bmse001120 1 52 1 1 1 1 BMET001120 H55 H bmse001120 1 53 1 1 1 1 BMET001120 H27 H bmse001120 1 54 1 1 1 1 BMET001120 H25 H bmse001120 1 55 1 1 1 1 BMET001120 H26 H bmse001120 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001120 _Entity.ID 1 _Entity.Name 'methyl (10E,12Z)-octadeca-10,12-dienoate' _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 BMET001120 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 294.472060000001 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 BMET001120 $chem_comp_1 bmse001120 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 bmse001120 _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 bmse001120 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 bmse001120 _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' bmse001120 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 bmse001120 _Chem_comp.ID BMET001120 _Chem_comp.Provenance BMRB _Chem_comp.Name 'methyl (10E,12Z)-octadeca-10,12-dienoate' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001120 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 55 _Chem_comp.Number_atoms_nh 21 _Chem_comp.InChI_code InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-10H,3-6,11-18H2,1-2H3/b8-7-,10-9+ _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C19H34O2 _Chem_comp.Formula_weight 294.472060000001 _Chem_comp.Formula_mono_iso_wt_nat 294.255880328001 _Chem_comp.Formula_mono_iso_wt_13C 313.319622250001 _Chem_comp.Formula_mono_iso_wt_15N 294.255880328001 _Chem_comp.Formula_mono_iso_wt_13C_15N 313.319622250001 _Chem_comp.Image_file_name bmse001120.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001120.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 'methyl 10-trans,12-cis-octadecadienoate, 10E,12Z-conjugated linoleic acid methyl ester' name bmse001120 BMET001120 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 CCCCC/C=C\C=C\CCCCCCCCC(=O)OC SMILES OpenBabel 2.3.2 bmse001120 BMET001120 CCCCC/C=C\C=C\CCCCCCCCC(=O)OC SMILES_CANONICAL OpenBabel 2.3.2 bmse001120 BMET001120 CCCCC/C=C\C=C\CCCCCCCCC(=O)OC SMILES_ISOMERIC RDKit 2015.09.2 bmse001120 BMET001120 CCCCCC=CC=CCCCCCCCCC(=O)OC SMILES RDKit 2015.09.2 bmse001120 BMET001120 CCCCCC=CC=CCCCCCCCCC(=O)OC SMILES_CANONICAL RDKit 2015.09.2 bmse001120 BMET001120 InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-10H,3-6,11-18H2,1-2H3/b8-7-,10-9+ INCHI OpenBabel 2.3.2 bmse001120 BMET001120 InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-10H,3-6,11-18H2,1-2H3/b8-7-,10-9- INCHI RDKit 2015.09.2 bmse001120 BMET001120 KMXSXYSNZMSDFK-QRLRYFCNSA-N INCHI_KEY RDKit 2015.09.2 bmse001120 BMET001120 KMXSXYSNZMSDFK-UQGDGPGGSA-N INCHI_KEY OpenBabel 2.3.2 bmse001120 BMET001120 InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-10H,3-6,11-18H2,1-2H3/b8-7-,10-9+ INCHI ALATIS 1.0 bmse001120 BMET001120 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 'methyl (10E,12Z)-octadeca-10,12-dienoate' 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001120 BMET001120 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 C1 C N 0 no 14.7224 0.5 1 bmse001120 BMET001120 C3 C N 0 no 14.7224 1.5 2 bmse001120 BMET001120 C4 C N 0 no 13.8564 2.0 3 bmse001120 BMET001120 C5 C N 0 no 12.9904 1.5 4 bmse001120 BMET001120 C6 C N 0 no 12.1244 2.0 5 bmse001120 BMET001120 C7 C N 0 no 11.2583 1.5 6 bmse001120 BMET001120 C8 C N 0 no 10.3923 2.0 7 bmse001120 BMET001120 C9 C N 0 no 10.3923 3.0 8 bmse001120 BMET001120 C10 C N 0 no 9.5263 3.5 9 bmse001120 BMET001120 C11 C N 0 no 9.5263 4.5 10 bmse001120 BMET001120 C12 C N 0 no 8.6603 5.0 11 bmse001120 BMET001120 C13 C N 0 no 8.6603 6.0 12 bmse001120 BMET001120 C14 C N 0 no 7.7942 6.5 13 bmse001120 BMET001120 C15 C N 0 no 7.7942 7.5 14 bmse001120 BMET001120 C16 C N 0 no 6.9282 8.0 15 bmse001120 BMET001120 C17 C N 0 no 6.9282 9.0 16 bmse001120 BMET001120 C18 C N 0 no 6.0622 9.5 17 bmse001120 BMET001120 C19 C N 0 no 6.0622 10.5 18 bmse001120 BMET001120 O20 O N 0 no 5.1962 11.0 19 bmse001120 BMET001120 O21 O N 0 no 6.9282 11.0 20 bmse001120 BMET001120 C2 C N 0 no 6.9282 12.0 21 bmse001120 BMET001120 H23 H N 0 no 13.7958 -0.035 22 bmse001120 BMET001120 H24 H N 0 no 15.6491 -0.035 23 bmse001120 BMET001120 H22 H N 0 no 14.7224 -0.57 24 bmse001120 BMET001120 H28 H N 0 no 15.6491 2.035 25 bmse001120 BMET001120 H29 H N 0 no 14.7224 2.57 26 bmse001120 BMET001120 H30 H N 0 no 13.8564 3.07 27 bmse001120 BMET001120 H31 H N 0 no 12.9298 2.535 28 bmse001120 BMET001120 H32 H N 0 no 12.9904 0.43 29 bmse001120 BMET001120 H33 H N 0 no 12.0637 0.965 30 bmse001120 BMET001120 H34 H N 0 no 12.1244 3.07 31 bmse001120 BMET001120 H35 H N 0 no 11.1977 2.535 32 bmse001120 BMET001120 H36 H N 0 no 11.2583 0.468 33 bmse001120 BMET001120 H37 H N 0 no 9.4986 1.484 34 bmse001120 BMET001120 H38 H N 0 no 11.286 3.516 35 bmse001120 BMET001120 H39 H N 0 no 8.6325 2.984 36 bmse001120 BMET001120 H40 H N 0 no 10.4529 5.035 37 bmse001120 BMET001120 H41 H N 0 no 9.5263 5.57 38 bmse001120 BMET001120 H42 H N 0 no 7.7336 4.465 39 bmse001120 BMET001120 H43 H N 0 no 7.7336 5.535 40 bmse001120 BMET001120 H44 H N 0 no 9.5869 6.535 41 bmse001120 BMET001120 H45 H N 0 no 8.6603 7.07 42 bmse001120 BMET001120 H46 H N 0 no 6.8676 5.965 43 bmse001120 BMET001120 H47 H N 0 no 6.8676 7.035 44 bmse001120 BMET001120 H48 H N 0 no 8.7209 8.035 45 bmse001120 BMET001120 H49 H N 0 no 7.7942 8.57 46 bmse001120 BMET001120 H50 H N 0 no 6.0016 7.465 47 bmse001120 BMET001120 H51 H N 0 no 6.0016 8.535 48 bmse001120 BMET001120 H52 H N 0 no 7.8549 9.535 49 bmse001120 BMET001120 H53 H N 0 no 6.9282 10.07 50 bmse001120 BMET001120 H54 H N 0 no 5.1355 8.965 51 bmse001120 BMET001120 H55 H N 0 no 5.1355 10.035 52 bmse001120 BMET001120 H27 H N 0 no 7.8549 12.535 53 bmse001120 BMET001120 H25 H N 0 no 6.0016 12.535 54 bmse001120 BMET001120 H26 H N 0 no 6.9282 13.07 55 bmse001120 BMET001120 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 C1 C3 no N 1 bmse001120 BMET001120 2 covalent SING C1 H23 no N 2 bmse001120 BMET001120 3 covalent SING C1 H24 no N 3 bmse001120 BMET001120 4 covalent SING C1 H22 no N 4 bmse001120 BMET001120 5 covalent SING C3 C4 no N 5 bmse001120 BMET001120 6 covalent SING C3 H28 no N 6 bmse001120 BMET001120 7 covalent SING C3 H29 no N 7 bmse001120 BMET001120 8 covalent SING C4 C5 no N 8 bmse001120 BMET001120 9 covalent SING C4 H30 no N 9 bmse001120 BMET001120 10 covalent SING C4 H31 no N 10 bmse001120 BMET001120 11 covalent SING C5 C6 no N 11 bmse001120 BMET001120 12 covalent SING C5 H32 no N 12 bmse001120 BMET001120 13 covalent SING C5 H33 no N 13 bmse001120 BMET001120 14 covalent SING C6 C7 no N 14 bmse001120 BMET001120 15 covalent SING C6 H34 no N 15 bmse001120 BMET001120 16 covalent SING C6 H35 no N 16 bmse001120 BMET001120 17 covalent DOUB C7 C8 no Z 17 bmse001120 BMET001120 18 covalent SING C7 H36 no N 18 bmse001120 BMET001120 19 covalent SING C8 C9 no N 19 bmse001120 BMET001120 20 covalent SING C8 H37 no N 20 bmse001120 BMET001120 21 covalent DOUB C9 C10 no E 21 bmse001120 BMET001120 22 covalent SING C9 H38 no N 22 bmse001120 BMET001120 23 covalent SING C10 C11 no N 23 bmse001120 BMET001120 24 covalent SING C10 H39 no N 24 bmse001120 BMET001120 25 covalent SING C11 C12 no N 25 bmse001120 BMET001120 26 covalent SING C11 H40 no N 26 bmse001120 BMET001120 27 covalent SING C11 H41 no N 27 bmse001120 BMET001120 28 covalent SING C12 C13 no N 28 bmse001120 BMET001120 29 covalent SING C12 H42 no N 29 bmse001120 BMET001120 30 covalent SING C12 H43 no N 30 bmse001120 BMET001120 31 covalent SING C13 C14 no N 31 bmse001120 BMET001120 32 covalent SING C13 H44 no N 32 bmse001120 BMET001120 33 covalent SING C13 H45 no N 33 bmse001120 BMET001120 34 covalent SING C14 C15 no N 34 bmse001120 BMET001120 35 covalent SING C14 H46 no N 35 bmse001120 BMET001120 36 covalent SING C14 H47 no N 36 bmse001120 BMET001120 37 covalent SING C15 C16 no N 37 bmse001120 BMET001120 38 covalent SING C15 H48 no N 38 bmse001120 BMET001120 39 covalent SING C15 H49 no N 39 bmse001120 BMET001120 40 covalent SING C16 C17 no N 40 bmse001120 BMET001120 41 covalent SING C16 H50 no N 41 bmse001120 BMET001120 42 covalent SING C16 H51 no N 42 bmse001120 BMET001120 43 covalent SING C17 C18 no N 43 bmse001120 BMET001120 44 covalent SING C17 H52 no N 44 bmse001120 BMET001120 45 covalent SING C17 H53 no N 45 bmse001120 BMET001120 46 covalent SING C18 C19 no N 46 bmse001120 BMET001120 47 covalent SING C18 H54 no N 47 bmse001120 BMET001120 48 covalent SING C18 H55 no N 48 bmse001120 BMET001120 49 carbonyl DOUB C19 O20 no N 49 bmse001120 BMET001120 50 ester SING C19 O21 no N 50 bmse001120 BMET001120 51 covalent SING O21 C2 no N 51 bmse001120 BMET001120 52 covalent SING C2 H27 no N 52 bmse001120 BMET001120 53 covalent SING C2 H25 no N 53 bmse001120 BMET001120 54 covalent SING C2 H26 no N 54 bmse001120 BMET001120 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 bmse001120 BMET001120 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001120 _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 'methyl (10E,12Z)-octadeca-10,12-dienoate' 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM 'American Custom Chemicals Corporation' 'methyl 10-trans,12-cis-octadecadienoate, 10E,12Z-conjugated linoleic acid methyl ester' NEW0104361 bmse001120 1 2 Chloroform-d . . . . . solvent 100.0 % . . . bmse001120 1 3 TMS . . . . . reference 0.05 % . . . bmse001120 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 bmse001120 _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 bmse001120 1 temperature 298 0.1 K bmse001120 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001120 _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 bmse001120 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001120 1 'data analysis' bmse001120 1 'peak picking' bmse001120 1 processing bmse001120 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001120 _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/ bmse001120 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001120 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001120 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 bmse001120 _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 bmse001120 _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 bmse001120 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001120 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001120 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001120 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001120 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001120 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001120 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001120 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001120 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001120 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' bmse001120 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001120 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001120 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001120 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001120 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001120 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001120 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001120 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001120 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001120 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001120 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001120 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001120 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001120 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001120 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001120 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001120 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001120 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001120 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001120 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001120 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001120 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001120 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001120 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 bmse001120 _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 bmse001120 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001120 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 bmse001120 _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 bmse001120 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001120 1 3 '1D 13C' 1 $sample_1 bmse001120 1 4 '1D DEPT90' 1 $sample_1 bmse001120 1 5 '1D DEPT135' 1 $sample_1 bmse001120 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001120 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001120 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001120 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001120 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 bmse001120 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 1 1 1 1 BMET001120 C1 C 13 14.1941 1 bmse001120 1 2 2 1 1 1 BMET001120 C3 C 13 22.5747 1 bmse001120 1 3 3 1 1 1 BMET001120 C4 C 13 29.1348 4 bmse001120 1 4 4 1 1 1 BMET001120 C5 C 13 29.1348 4 bmse001120 1 5 5 1 1 1 BMET001120 C6 C 13 27.6806 1 bmse001120 1 6 6 1 1 1 BMET001120 C7 C 13 130.1902 1 bmse001120 1 7 7 1 1 1 BMET001120 C8 C 13 128.6551 1 bmse001120 1 8 8 1 1 1 BMET001120 C9 C 13 125.7429 1 bmse001120 1 9 9 1 1 1 BMET001120 C10 C 13 134.4795 1 bmse001120 1 10 10 1 1 1 BMET001120 C11 C 13 32.8196 1 bmse001120 1 11 11 1 1 1 BMET001120 C12 C 13 29.1348 4 bmse001120 1 12 12 1 1 1 BMET001120 C13 C 13 29.2187 4 bmse001120 1 13 13 1 1 1 BMET001120 C14 C 13 31.5215 4 bmse001120 1 14 14 1 1 1 BMET001120 C15 C 13 29.1348 4 bmse001120 1 15 15 1 1 1 BMET001120 C16 C 13 29.1348 4 bmse001120 1 16 16 1 1 1 BMET001120 C17 C 13 24.7265 1 bmse001120 1 17 17 1 1 1 BMET001120 C18 C 13 33.9875 1 bmse001120 1 18 18 1 1 1 BMET001120 C19 C 13 174.3827 1 bmse001120 1 19 21 1 1 1 BMET001120 C2 C 13 51.392 1 bmse001120 1 20 22 1 1 1 BMET001120 H23 H 1 0.8914 1 bmse001120 1 21 23 1 1 1 BMET001120 H24 H 1 0.8914 1 bmse001120 1 22 24 1 1 1 BMET001120 H22 H 1 0.8914 1 bmse001120 1 23 25 1 1 1 BMET001120 H28 H 1 1.3027 1 bmse001120 1 24 26 1 1 1 BMET001120 H29 H 1 1.3027 1 bmse001120 1 25 27 1 1 1 BMET001120 H30 H 1 1.2853 4 bmse001120 1 26 28 1 1 1 BMET001120 H31 H 1 1.2988 4 bmse001120 1 27 29 1 1 1 BMET001120 H32 H 1 1.3734 4 bmse001120 1 28 30 1 1 1 BMET001120 H33 H 1 1.2853 4 bmse001120 1 29 31 1 1 1 BMET001120 H34 H 1 2.1484 1 bmse001120 1 30 32 1 1 1 BMET001120 H35 H 1 2.1484 1 bmse001120 1 31 33 1 1 1 BMET001120 H36 H 1 5.3081 1 bmse001120 1 32 34 1 1 1 BMET001120 H37 H 1 5.9425 1 bmse001120 1 33 35 1 1 1 BMET001120 H38 H 1 6.2841 1 bmse001120 1 34 36 1 1 1 BMET001120 H39 H 1 5.652 1 bmse001120 1 35 37 1 1 1 BMET001120 H40 H 1 2.0898 1 bmse001120 1 36 38 1 1 1 BMET001120 H41 H 1 2.0898 1 bmse001120 1 37 39 1 1 1 BMET001120 H42 H 1 1.2853 4 bmse001120 1 38 40 1 1 1 BMET001120 H43 H 1 1.2853 4 bmse001120 1 39 41 1 1 1 BMET001120 H44 H 1 1.2853 4 bmse001120 1 40 42 1 1 1 BMET001120 H45 H 1 1.2853 4 bmse001120 1 41 43 1 1 1 BMET001120 H46 H 1 1.2853 4 bmse001120 1 42 44 1 1 1 BMET001120 H47 H 1 1.2853 4 bmse001120 1 43 45 1 1 1 BMET001120 H48 H 1 1.2853 4 bmse001120 1 44 46 1 1 1 BMET001120 H49 H 1 1.2853 4 bmse001120 1 45 47 1 1 1 BMET001120 H50 H 1 1.2853 4 bmse001120 1 46 48 1 1 1 BMET001120 H51 H 1 1.2853 4 bmse001120 1 47 49 1 1 1 BMET001120 H52 H 1 1.6106 1 bmse001120 1 48 50 1 1 1 BMET001120 H53 H 1 1.6106 1 bmse001120 1 49 51 1 1 1 BMET001120 H54 H 1 2.3034 1 bmse001120 1 50 52 1 1 1 BMET001120 H55 H 1 2.3034 1 bmse001120 1 51 53 1 1 1 BMET001120 H27 H 1 3.6659 1 bmse001120 1 52 54 1 1 1 BMET001120 H25 H 1 3.6659 1 bmse001120 1 53 55 1 1 1 BMET001120 H26 H 1 3.6659 1 bmse001120 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 3 bmse001120 1 1 4 bmse001120 1 1 11 bmse001120 1 1 12 bmse001120 1 1 13 bmse001120 1 1 14 bmse001120 1 1 15 bmse001120 1 2 25 bmse001120 1 2 26 bmse001120 1 2 27 bmse001120 1 2 28 bmse001120 1 2 37 bmse001120 1 2 38 bmse001120 1 2 39 bmse001120 1 2 40 bmse001120 1 2 41 bmse001120 1 2 42 bmse001120 1 2 43 bmse001120 1 2 44 bmse001120 1 2 45 bmse001120 1 2 46 bmse001120 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 bmse001120 _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 bmse001120 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 bmse001120 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001120 1 2 bmse001120 1 3 bmse001120 1 4 bmse001120 1 5 bmse001120 1 6 bmse001120 1 7 bmse001120 1 8 bmse001120 1 9 bmse001120 1 10 bmse001120 1 11 bmse001120 1 12 bmse001120 1 13 bmse001120 1 14 bmse001120 1 15 bmse001120 1 16 bmse001120 1 17 bmse001120 1 18 bmse001120 1 19 bmse001120 1 20 bmse001120 1 21 bmse001120 1 22 bmse001120 1 23 bmse001120 1 24 bmse001120 1 25 bmse001120 1 26 bmse001120 1 27 bmse001120 1 28 bmse001120 1 29 bmse001120 1 30 bmse001120 1 31 bmse001120 1 32 bmse001120 1 33 bmse001120 1 34 bmse001120 1 35 bmse001120 1 36 bmse001120 1 37 bmse001120 1 38 bmse001120 1 39 bmse001120 1 40 bmse001120 1 41 bmse001120 1 42 bmse001120 1 43 bmse001120 1 44 bmse001120 1 45 bmse001120 1 46 bmse001120 1 47 bmse001120 1 48 bmse001120 1 49 bmse001120 1 50 bmse001120 1 51 bmse001120 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 0.70 'relative height' bmse001120 1 2 0.85 'relative height' bmse001120 1 3 0.76 'relative height' bmse001120 1 4 0.77 'relative height' bmse001120 1 5 0.83 'relative height' bmse001120 1 6 0.85 'relative height' bmse001120 1 7 0.80 'relative height' bmse001120 1 8 1.47 'relative height' bmse001120 1 9 0.75 'relative height' bmse001120 1 10 0.55 'relative height' bmse001120 1 11 1.03 'relative height' bmse001120 1 12 0.88 'relative height' bmse001120 1 13 0.96 'relative height' bmse001120 1 14 0.54 'relative height' bmse001120 1 15 0.47 'relative height' bmse001120 1 16 0.93 'relative height' bmse001120 1 17 0.52 'relative height' bmse001120 1 18 0.59 'relative height' bmse001120 1 19 0.86 'relative height' bmse001120 1 20 0.48 'relative height' bmse001120 1 21 0.80 'relative height' bmse001120 1 22 0.53 'relative height' bmse001120 1 23 0.41 'relative height' bmse001120 1 24 2.49 'relative height' bmse001120 1 25 4.53 'relative height' bmse001120 1 26 2.79 'relative height' bmse001120 1 27 0.89 'relative height' bmse001120 1 28 2.33 'relative height' bmse001120 1 29 2.45 'relative height' bmse001120 1 30 1.05 'relative height' bmse001120 1 31 1.00 'relative height' bmse001120 1 32 2.36 'relative height' bmse001120 1 33 2.42 'relative height' bmse001120 1 34 1.07 'relative height' bmse001120 1 35 1.47 'relative height' bmse001120 1 36 2.11 'relative height' bmse001120 1 37 1.65 'relative height' bmse001120 1 38 0.75 'relative height' bmse001120 1 39 0.89 'relative height' bmse001120 1 40 2.36 'relative height' bmse001120 1 41 3.47 'relative height' bmse001120 1 42 2.93 'relative height' bmse001120 1 43 1.77 'relative height' bmse001120 1 44 1.50 'relative height' bmse001120 1 45 1.69 'relative height' bmse001120 1 46 7.73 'relative height' bmse001120 1 47 14.58 'relative height' bmse001120 1 48 3.76 'relative height' bmse001120 1 49 2.50 'relative height' bmse001120 1 50 5.44 'relative height' bmse001120 1 51 3.13 'relative height' bmse001120 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 6.3191 bmse001120 1 2 1 6.2970 bmse001120 1 3 1 6.2948 bmse001120 1 4 1 6.2911 bmse001120 1 5 1 6.2889 bmse001120 1 6 1 6.2669 bmse001120 1 7 1 5.9638 bmse001120 1 8 1 5.9421 bmse001120 1 9 1 5.9203 bmse001120 1 10 1 5.6777 bmse001120 1 11 1 5.6638 bmse001120 1 12 1 5.6488 bmse001120 1 13 1 5.6336 bmse001120 1 14 1 5.6196 bmse001120 1 15 1 5.3296 bmse001120 1 16 1 5.3144 bmse001120 1 17 1 5.3084 bmse001120 1 18 1 5.2990 bmse001120 1 19 1 5.2930 bmse001120 1 20 1 5.2778 bmse001120 1 21 1 2.3570 bmse001120 1 22 1 2.3470 bmse001120 1 23 1 2.3317 bmse001120 1 24 1 2.3179 bmse001120 1 25 1 2.3028 bmse001120 1 26 1 2.2877 bmse001120 1 27 1 2.1750 bmse001120 1 28 1 2.1605 bmse001120 1 29 1 2.1458 bmse001120 1 30 1 2.1309 bmse001120 1 31 1 2.1070 bmse001120 1 32 1 2.0928 bmse001120 1 33 1 2.0784 bmse001120 1 34 1 2.0640 bmse001120 1 35 1 1.6303 bmse001120 1 36 1 1.6161 bmse001120 1 37 1 1.6017 bmse001120 1 38 1 1.5877 bmse001120 1 39 1 1.4043 bmse001120 1 40 1 1.3903 bmse001120 1 41 1 1.3765 bmse001120 1 42 1 1.3624 bmse001120 1 43 1 1.3487 bmse001120 1 44 1 1.3400 bmse001120 1 45 1 1.3334 bmse001120 1 46 1 1.3052 bmse001120 1 47 1 1.2875 bmse001120 1 48 1 1.2530 bmse001120 1 49 1 0.9024 bmse001120 1 50 1 0.8893 bmse001120 1 51 1 0.8756 bmse001120 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 bmse001120 _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 bmse001120 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 bmse001120 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001120 3 2 bmse001120 3 3 bmse001120 3 4 bmse001120 3 5 bmse001120 3 6 bmse001120 3 7 bmse001120 3 8 bmse001120 3 9 bmse001120 3 10 bmse001120 3 11 bmse001120 3 12 bmse001120 3 13 bmse001120 3 14 bmse001120 3 15 bmse001120 3 16 bmse001120 3 17 bmse001120 3 18 bmse001120 3 19 bmse001120 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 1.42 'relative height' bmse001120 3 2 3.69 'relative height' bmse001120 3 3 3.68 'relative height' bmse001120 3 4 3.25 'relative height' bmse001120 3 5 3.77 'relative height' bmse001120 3 6 3.08 'relative height' bmse001120 3 7 4.46 'relative height' bmse001120 3 8 3.84 'relative height' bmse001120 3 9 4.29 'relative height' bmse001120 3 10 4.67 'relative height' bmse001120 3 11 3.49 'relative height' bmse001120 3 12 3.45 'relative height' bmse001120 3 13 4.30 'relative height' bmse001120 3 14 4.19 'relative height' bmse001120 3 15 4.28 'relative height' bmse001120 3 16 3.84 'relative height' bmse001120 3 17 4.58 'relative height' bmse001120 3 18 3.39 'relative height' bmse001120 3 19 3.51 'relative height' bmse001120 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 1 174.3827 bmse001120 3 2 1 134.6147 bmse001120 3 3 1 130.1713 bmse001120 3 4 1 128.5395 bmse001120 3 5 1 125.6188 bmse001120 3 6 1 51.4781 bmse001120 3 7 1 34.1012 bmse001120 3 8 1 32.8740 bmse001120 3 9 1 31.4863 bmse001120 3 10 1 29.4256 bmse001120 3 11 1 29.3717 bmse001120 3 12 1 29.3015 bmse001120 3 13 1 29.2014 bmse001120 3 14 1 29.1572 bmse001120 3 15 1 29.1306 bmse001120 3 16 1 27.6641 bmse001120 3 17 1 24.9384 bmse001120 3 18 1 22.5722 bmse001120 3 19 1 14.0864 bmse001120 3 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Assembly_atom_ID _Assigned_spectral_transition.Val _Assigned_spectral_transition.Assigned_chem_shift_list_ID _Assigned_spectral_transition.Atom_chem_shift_ID _Assigned_spectral_transition.Entity_assembly_ID _Assigned_spectral_transition.Entity_ID _Assigned_spectral_transition.Comp_index_ID _Assigned_spectral_transition.Comp_ID _Assigned_spectral_transition.Atom_ID _Assigned_spectral_transition.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 1 1 18 174.3827 1 18 1 1 1 BMET001120 C19 bmse001120 3 16 1 5 27.6641 1 5 1 1 1 BMET001120 C6 bmse001120 3 17 1 16 24.9384 1 16 1 1 1 BMET001120 C17 bmse001120 3 18 1 2 22.5722 1 2 1 1 1 BMET001120 C3 bmse001120 3 19 1 1 14.0864 1 1 1 1 1 BMET001120 C1 bmse001120 3 2 1 9 134.6147 1 9 1 1 1 BMET001120 C10 bmse001120 3 3 1 6 130.1713 1 6 1 1 1 BMET001120 C7 bmse001120 3 4 1 7 128.5395 1 7 1 1 1 BMET001120 C8 bmse001120 3 5 1 8 125.6188 1 8 1 1 1 BMET001120 C9 bmse001120 3 6 1 21 51.4781 1 19 1 1 1 BMET001120 C2 bmse001120 3 7 1 17 34.1012 1 17 1 1 1 BMET001120 C18 bmse001120 3 8 1 10 32.8740 1 10 1 1 1 BMET001120 C11 bmse001120 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 bmse001120 _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 bmse001120 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 bmse001120 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001120 4 2 bmse001120 4 3 bmse001120 4 4 bmse001120 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 11.17 'relative height' bmse001120 4 2 9.82 'relative height' bmse001120 4 3 15.00 'relative height' bmse001120 4 4 9.81 'relative height' bmse001120 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 1 134.6140 bmse001120 4 2 1 130.1727 bmse001120 4 3 1 128.5430 bmse001120 4 4 1 125.6222 bmse001120 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 bmse001120 _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 bmse001120 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 bmse001120 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001120 5 2 bmse001120 5 3 bmse001120 5 4 bmse001120 5 5 bmse001120 5 6 bmse001120 5 7 bmse001120 5 8 bmse001120 5 9 bmse001120 5 10 bmse001120 5 11 bmse001120 5 12 bmse001120 5 13 bmse001120 5 14 bmse001120 5 15 bmse001120 5 16 bmse001120 5 17 bmse001120 5 18 bmse001120 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 9.62 'relative height' bmse001120 5 2 9.16 'relative height' bmse001120 5 3 13.86 'relative height' bmse001120 5 4 9.11 'relative height' bmse001120 5 5 12.87 'relative height' bmse001120 5 6 -15.00 'relative height' bmse001120 5 7 -12.02 'relative height' bmse001120 5 8 -6.80 'relative height' bmse001120 5 9 -12.99 'relative height' bmse001120 5 10 -13.29 'relative height' bmse001120 5 11 -10.26 'relative height' bmse001120 5 12 -10.08 'relative height' bmse001120 5 13 -12.59 'relative height' bmse001120 5 14 -9.42 'relative height' bmse001120 5 15 -13.32 'relative height' bmse001120 5 16 -12.66 'relative height' bmse001120 5 17 -11.16 'relative height' bmse001120 5 18 9.99 'relative height' bmse001120 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 1 134.6159 bmse001120 5 2 1 130.1756 bmse001120 5 3 1 128.5447 bmse001120 5 4 1 125.6244 bmse001120 5 5 1 51.4809 bmse001120 5 6 1 34.1019 bmse001120 5 7 1 32.8784 bmse001120 5 8 1 31.4912 bmse001120 5 9 1 29.4264 bmse001120 5 10 1 29.3753 bmse001120 5 11 1 29.3031 bmse001120 5 12 1 29.2022 bmse001120 5 13 1 29.1587 bmse001120 5 14 1 29.1353 bmse001120 5 15 1 27.6693 bmse001120 5 16 1 24.9394 bmse001120 5 17 1 22.5752 bmse001120 5 18 1 14.0908 bmse001120 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 bmse001120 _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 bmse001120 6 2 H 1 'Full H' 12.99 ppm bmse001120 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 bmse001120 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001120 6 2 bmse001120 6 3 bmse001120 6 4 bmse001120 6 5 bmse001120 6 6 bmse001120 6 7 bmse001120 6 8 bmse001120 6 9 bmse001120 6 10 bmse001120 6 11 bmse001120 6 12 bmse001120 6 13 bmse001120 6 14 bmse001120 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 64563.21 'absolute height' bmse001120 6 2 112183.64 'absolute height' bmse001120 6 3 105914.44 'absolute height' bmse001120 6 4 60108.20 'absolute height' bmse001120 6 5 253436.27 'absolute height' bmse001120 6 6 247581.86 'absolute height' bmse001120 6 7 255443.47 'absolute height' bmse001120 6 8 108376.07 'absolute height' bmse001120 6 9 253147.12 'absolute height' bmse001120 6 10 765258.59 'absolute height' bmse001120 6 11 167140.08 'absolute height' bmse001120 6 12 203212.69 'absolute height' bmse001120 6 13 140593.64 'absolute height' bmse001120 6 14 217367.19 'absolute height' bmse001120 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 1 134.5406 bmse001120 6 1 2 5.6446 bmse001120 6 2 1 130.2425 bmse001120 6 2 2 5.3074 bmse001120 6 3 1 128.6307 bmse001120 6 3 2 5.9329 bmse001120 6 4 1 125.7205 bmse001120 6 4 2 6.2897 bmse001120 6 5 1 51.2544 bmse001120 6 5 2 3.6601 bmse001120 6 6 1 33.8392 bmse001120 6 6 2 2.3032 bmse001120 6 7 1 32.7773 bmse001120 6 7 2 2.0875 bmse001120 6 8 1 31.5030 bmse001120 6 8 2 1.2943 bmse001120 6 9 1 29.3084 bmse001120 6 9 2 1.3778 bmse001120 6 10 1 29.2376 bmse001120 6 10 2 1.2873 bmse001120 6 11 1 27.6094 bmse001120 6 11 2 2.1571 bmse001120 6 12 1 24.7777 bmse001120 6 12 2 1.6283 bmse001120 6 13 1 22.6539 bmse001120 6 13 2 1.2943 bmse001120 6 14 1 14.0879 bmse001120 6 14 2 0.8768 bmse001120 6 stop_ save_