data_bmse001119 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001119 _Entry.Title ; [(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-trimethylazaniumylethyl phosphate ; _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/BMSE001119 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. . . bmse001119 2 Lawrence Clos L. J. II bmse001119 3 Christopher Stancic C. . . bmse001119 4 Mark Anderson M. E. . bmse001119 5 John Markley J. L. . bmse001119 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 bmse001119 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001119 spectral_peak_list 5 bmse001119 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 42 bmse001119 '1H chemical shifts' 82 bmse001119 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 . bmse001119 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001119 3 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001119 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001119 _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. bmse001119 1 2 Tanya Barrett T. . bmse001119 1 3 Dennis Benson D. A. bmse001119 1 4 Stephen Bryant S. H. bmse001119 1 5 Kathi Canese K. . bmse001119 1 6 Vyacheslav Chetvenin V. . bmse001119 1 7 Deanna Church D. M. bmse001119 1 8 Michael DiCuccio M. . bmse001119 1 9 Ron Edgar R. . bmse001119 1 10 Scott Federhen S. . bmse001119 1 11 Lewis Geer L. Y. bmse001119 1 13 Yuri Kapustin Y. . bmse001119 1 14 Oleg Khovayko O. . bmse001119 1 15 David Landsman D. . bmse001119 1 16 David Lipman D. J. bmse001119 1 17 Thomas Madden T. L. bmse001119 1 18 Donna Maglott D. R. bmse001119 1 19 James Ostell J. . bmse001119 1 20 Vadim Miller V. . bmse001119 1 21 Kim Pruitt K. D. bmse001119 1 22 Gregory Schuler G. D. bmse001119 1 23 Edwin Sequeira E. . bmse001119 1 24 Steven Sherry S. T. bmse001119 1 25 Karl Sirotkin K. . bmse001119 1 26 Alexandre Souvorov A. . bmse001119 1 27 Grigory Starchenko G. . bmse001119 1 28 Roman Tatusov R. L. bmse001119 1 29 Tatiana Tatusova T. A. bmse001119 1 30 Lukas Wagner L. . bmse001119 1 31 Eugene Yaschenko E. . bmse001119 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001119 _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 bmse001119 2 2 M Jofre M. F. . bmse001119 2 3 James Ellinger J. J. . bmse001119 2 4 William Westler W. M. . bmse001119 2 5 John Markley J. L. . bmse001119 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001119 _Assembly.ID 1 _Assembly.Name '[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-trimethylazaniumylethyl phosphate' _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 '[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-trimethylazaniumylethyl phosphate' 1 $entity_1 yes native no no bmse001119 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 BMET001119 P52 P bmse001119 1 2 1 1 1 1 BMET001119 O49 O bmse001119 1 3 1 1 1 1 BMET001119 O48 O bmse001119 1 4 1 1 1 1 BMET001119 O51 O bmse001119 1 5 1 1 1 1 BMET001119 O50 O bmse001119 1 6 1 1 1 1 BMET001119 O44 O bmse001119 1 7 1 1 1 1 BMET001119 O46 O bmse001119 1 8 1 1 1 1 BMET001119 O47 O bmse001119 1 9 1 1 1 1 BMET001119 O45 O bmse001119 1 10 1 1 1 1 BMET001119 N43 N bmse001119 1 11 1 1 1 1 BMET001119 C22 C bmse001119 1 12 1 1 1 1 BMET001119 C19 C bmse001119 1 13 1 1 1 1 BMET001119 C24 C bmse001119 1 14 1 1 1 1 BMET001119 C17 C bmse001119 1 15 1 1 1 1 BMET001119 C26 C bmse001119 1 16 1 1 1 1 BMET001119 C15 C bmse001119 1 17 1 1 1 1 BMET001119 C28 C bmse001119 1 18 1 1 1 1 BMET001119 C13 C bmse001119 1 19 1 1 1 1 BMET001119 C30 C bmse001119 1 20 1 1 1 1 BMET001119 C11 C bmse001119 1 21 1 1 1 1 BMET001119 C36 C bmse001119 1 22 1 1 1 1 BMET001119 C9 C bmse001119 1 23 1 1 1 1 BMET001119 C32 C bmse001119 1 24 1 1 1 1 BMET001119 C3 C bmse001119 1 25 1 1 1 1 BMET001119 C4 C bmse001119 1 26 1 1 1 1 BMET001119 C5 C bmse001119 1 27 1 1 1 1 BMET001119 C37 C bmse001119 1 28 1 1 1 1 BMET001119 C7 C bmse001119 1 29 1 1 1 1 BMET001119 C34 C bmse001119 1 30 1 1 1 1 BMET001119 C29 C bmse001119 1 31 1 1 1 1 BMET001119 C27 C bmse001119 1 32 1 1 1 1 BMET001119 C31 C bmse001119 1 33 1 1 1 1 BMET001119 C25 C bmse001119 1 34 1 1 1 1 BMET001119 C14 C bmse001119 1 35 1 1 1 1 BMET001119 C12 C bmse001119 1 36 1 1 1 1 BMET001119 C33 C bmse001119 1 37 1 1 1 1 BMET001119 C16 C bmse001119 1 38 1 1 1 1 BMET001119 C10 C bmse001119 1 39 1 1 1 1 BMET001119 C2 C bmse001119 1 40 1 1 1 1 BMET001119 C23 C bmse001119 1 41 1 1 1 1 BMET001119 C41 C bmse001119 1 42 1 1 1 1 BMET001119 C18 C bmse001119 1 43 1 1 1 1 BMET001119 C8 C bmse001119 1 44 1 1 1 1 BMET001119 C40 C bmse001119 1 45 1 1 1 1 BMET001119 C35 C bmse001119 1 46 1 1 1 1 BMET001119 C38 C bmse001119 1 47 1 1 1 1 BMET001119 C39 C bmse001119 1 48 1 1 1 1 BMET001119 C21 C bmse001119 1 49 1 1 1 1 BMET001119 C20 C bmse001119 1 50 1 1 1 1 BMET001119 C6 C bmse001119 1 51 1 1 1 1 BMET001119 C42 C bmse001119 1 52 1 1 1 1 BMET001119 C1 C bmse001119 1 53 1 1 1 1 BMET001119 H98 H bmse001119 1 54 1 1 1 1 BMET001119 H99 H bmse001119 1 55 1 1 1 1 BMET001119 H94 H bmse001119 1 56 1 1 1 1 BMET001119 H95 H bmse001119 1 57 1 1 1 1 BMET001119 H102 H bmse001119 1 58 1 1 1 1 BMET001119 H103 H bmse001119 1 59 1 1 1 1 BMET001119 H90 H bmse001119 1 60 1 1 1 1 BMET001119 H91 H bmse001119 1 61 1 1 1 1 BMET001119 H106 H bmse001119 1 62 1 1 1 1 BMET001119 H107 H bmse001119 1 63 1 1 1 1 BMET001119 H86 H bmse001119 1 64 1 1 1 1 BMET001119 H87 H bmse001119 1 65 1 1 1 1 BMET001119 H110 H bmse001119 1 66 1 1 1 1 BMET001119 H111 H bmse001119 1 67 1 1 1 1 BMET001119 H82 H bmse001119 1 68 1 1 1 1 BMET001119 H83 H bmse001119 1 69 1 1 1 1 BMET001119 H114 H bmse001119 1 70 1 1 1 1 BMET001119 H115 H bmse001119 1 71 1 1 1 1 BMET001119 H78 H bmse001119 1 72 1 1 1 1 BMET001119 H79 H bmse001119 1 73 1 1 1 1 BMET001119 H126 H bmse001119 1 74 1 1 1 1 BMET001119 H127 H bmse001119 1 75 1 1 1 1 BMET001119 H74 H bmse001119 1 76 1 1 1 1 BMET001119 H75 H bmse001119 1 77 1 1 1 1 BMET001119 H118 H bmse001119 1 78 1 1 1 1 BMET001119 H119 H bmse001119 1 79 1 1 1 1 BMET001119 H61 H bmse001119 1 80 1 1 1 1 BMET001119 H59 H bmse001119 1 81 1 1 1 1 BMET001119 H60 H bmse001119 1 82 1 1 1 1 BMET001119 H62 H bmse001119 1 83 1 1 1 1 BMET001119 H64 H bmse001119 1 84 1 1 1 1 BMET001119 H63 H bmse001119 1 85 1 1 1 1 BMET001119 H67 H bmse001119 1 86 1 1 1 1 BMET001119 H65 H bmse001119 1 87 1 1 1 1 BMET001119 H66 H bmse001119 1 88 1 1 1 1 BMET001119 H128 H bmse001119 1 89 1 1 1 1 BMET001119 H129 H bmse001119 1 90 1 1 1 1 BMET001119 H70 H bmse001119 1 91 1 1 1 1 BMET001119 H71 H bmse001119 1 92 1 1 1 1 BMET001119 H122 H bmse001119 1 93 1 1 1 1 BMET001119 H123 H bmse001119 1 94 1 1 1 1 BMET001119 H112 H bmse001119 1 95 1 1 1 1 BMET001119 H113 H bmse001119 1 96 1 1 1 1 BMET001119 H108 H bmse001119 1 97 1 1 1 1 BMET001119 H109 H bmse001119 1 98 1 1 1 1 BMET001119 H116 H bmse001119 1 99 1 1 1 1 BMET001119 H117 H bmse001119 1 100 1 1 1 1 BMET001119 H104 H bmse001119 1 101 1 1 1 1 BMET001119 H105 H bmse001119 1 102 1 1 1 1 BMET001119 H84 H bmse001119 1 103 1 1 1 1 BMET001119 H85 H bmse001119 1 104 1 1 1 1 BMET001119 H80 H bmse001119 1 105 1 1 1 1 BMET001119 H81 H bmse001119 1 106 1 1 1 1 BMET001119 H120 H bmse001119 1 107 1 1 1 1 BMET001119 H121 H bmse001119 1 108 1 1 1 1 BMET001119 H88 H bmse001119 1 109 1 1 1 1 BMET001119 H89 H bmse001119 1 110 1 1 1 1 BMET001119 H76 H bmse001119 1 111 1 1 1 1 BMET001119 H77 H bmse001119 1 112 1 1 1 1 BMET001119 H57 H bmse001119 1 113 1 1 1 1 BMET001119 H56 H bmse001119 1 114 1 1 1 1 BMET001119 H58 H bmse001119 1 115 1 1 1 1 BMET001119 H100 H bmse001119 1 116 1 1 1 1 BMET001119 H101 H bmse001119 1 117 1 1 1 1 BMET001119 H92 H bmse001119 1 118 1 1 1 1 BMET001119 H93 H bmse001119 1 119 1 1 1 1 BMET001119 H72 H bmse001119 1 120 1 1 1 1 BMET001119 H73 H bmse001119 1 121 1 1 1 1 BMET001119 H134 H bmse001119 1 122 1 1 1 1 BMET001119 H124 H bmse001119 1 123 1 1 1 1 BMET001119 H125 H bmse001119 1 124 1 1 1 1 BMET001119 H130 H bmse001119 1 125 1 1 1 1 BMET001119 H131 H bmse001119 1 126 1 1 1 1 BMET001119 H132 H bmse001119 1 127 1 1 1 1 BMET001119 H133 H bmse001119 1 128 1 1 1 1 BMET001119 H97 H bmse001119 1 129 1 1 1 1 BMET001119 H96 H bmse001119 1 130 1 1 1 1 BMET001119 H68 H bmse001119 1 131 1 1 1 1 BMET001119 H69 H bmse001119 1 132 1 1 1 1 BMET001119 H54 H bmse001119 1 133 1 1 1 1 BMET001119 H55 H bmse001119 1 134 1 1 1 1 BMET001119 H53 H bmse001119 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001119 _Entity.ID 1 _Entity.Name '[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-trimethylazaniumylethyl phosphate' _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 BMET001119 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 760.076140999997 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 BMET001119 $chem_comp_1 bmse001119 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 bmse001119 _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 bmse001119 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 bmse001119 _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' bmse001119 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 bmse001119 _Chem_comp.ID BMET001119 _Chem_comp.Provenance BMRB _Chem_comp.Name '[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-trimethylazaniumylethyl phosphate' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001119 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 134 _Chem_comp.Number_atoms_nh 52 _Chem_comp.InChI_code InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C42H82NO8P _Chem_comp.Formula_weight 760.076140999997 _Chem_comp.Formula_mono_iso_wt_nat 759.577805219002 _Chem_comp.Formula_mono_iso_wt_13C 801.718708415002 _Chem_comp.Formula_mono_iso_wt_15N 760.574840112002 _Chem_comp.Formula_mono_iso_wt_13C_15N 802.715743308002 _Chem_comp.Image_file_name bmse001119.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001119.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 '16:0-18:1 PC, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine' name bmse001119 BMET001119 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 CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C SMILES_ISOMERIC RDKit 2015.09.2 bmse001119 BMET001119 CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C SMILES_CANONICAL RDKit 2015.09.2 bmse001119 BMET001119 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001119 BMET001119 CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-] SMILES OpenBabel 2.3.2 bmse001119 BMET001119 CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-] SMILES_CANONICAL OpenBabel 2.3.2 bmse001119 BMET001119 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001119 BMET001119 ; InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20+/t40-/m1/s1 ; INCHI RDKit 2015.09.2 bmse001119 BMET001119 ; InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 ; INCHI OpenBabel 2.3.2 bmse001119 BMET001119 ; InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 ; INCHI PUBCHEM_IUPAC na bmse001119 BMET001119 P(OCC[N+](C)(C)C)(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)([O-])=O SMILES RDKit 2015.09.2 bmse001119 BMET001119 WTJKGGKOPKCXLL-RYDYYDTQSA-N INCHI_KEY RDKit 2015.09.2 bmse001119 BMET001119 WTJKGGKOPKCXLL-VYOBOKEXSA-N INCHI_KEY OpenBabel 2.3.2 bmse001119 BMET001119 WTJKGGKOPKCXLL-VYOBOKEXSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001119 BMET001119 InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 INCHI ALATIS 1.0 bmse001119 BMET001119 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 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine 'SYSTEMATIC NAME' na na bmse001119 BMET001119 '[(2R)-3-(1-oxohexadecoxy)-2-[(Z)-1-oxooctadec-9-enoxy]propyl] 2-(trimethylammonio)ethyl phosphate' PUBCHEM_IUPAC_CAS_NAME na na bmse001119 BMET001119 '[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate' PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001119 BMET001119 '[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate' PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001119 BMET001119 '[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate' PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001119 BMET001119 '[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate' PUBCHEM_IUPAC_NAME na na bmse001119 BMET001119 '[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-trimethylazaniumylethyl phosphate' 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001119 BMET001119 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 P52 P N 0 no 6.3301 -4.0 1 bmse001119 BMET001119 O49 O N 0 no 5.4641 -4.5 2 bmse001119 BMET001119 O48 O N 0 no 9.7942 -2.0 3 bmse001119 BMET001119 O51 O N 0 no 9.7942 -4.0 4 bmse001119 BMET001119 O50 O N 0 no 7.1962 -3.5 5 bmse001119 BMET001119 O44 O N 0 no 8.9282 -0.5 6 bmse001119 BMET001119 O46 O N -1 no 5.8301 -3.134 7 bmse001119 BMET001119 O47 O N 0 no 6.8301 -4.866 8 bmse001119 BMET001119 O45 O N 0 no 10.6603 -2.5 9 bmse001119 BMET001119 N43 N N 1 no 2.866 -4.0 10 bmse001119 BMET001119 C22 C N 0 no 13.2583 4.0 11 bmse001119 BMET001119 C19 C N 0 no 13.2583 5.0 12 bmse001119 BMET001119 C24 C N 0 no 12.3923 3.5 13 bmse001119 BMET001119 C17 C N 0 no 14.1244 5.5 14 bmse001119 BMET001119 C26 C N 0 no 12.3923 2.5 15 bmse001119 BMET001119 C15 C N 0 no 14.1244 6.5 16 bmse001119 BMET001119 C28 C N 0 no 11.5263 2.0 17 bmse001119 BMET001119 C13 C N 0 no 14.9904 7.0 18 bmse001119 BMET001119 C30 C N 0 no 11.5263 1.0 19 bmse001119 BMET001119 C11 C N 0 no 14.9904 8.0 20 bmse001119 BMET001119 C36 C N 0 no 3.732 -4.5 21 bmse001119 BMET001119 C9 C N 0 no 15.8564 8.5 22 bmse001119 BMET001119 C32 C N 0 no 10.6603 0.5 23 bmse001119 BMET001119 C3 C N 0 no 2.0 -3.5 24 bmse001119 BMET001119 C4 C N 0 no 2.366 -4.866 25 bmse001119 BMET001119 C5 C N 0 no 3.366 -3.134 26 bmse001119 BMET001119 C37 C N 0 no 4.5981 -4.0 27 bmse001119 BMET001119 C7 C N 0 no 15.8564 9.5 28 bmse001119 BMET001119 C34 C N 0 no 10.6603 -0.5 29 bmse001119 BMET001119 C29 C N 0 no 14.1244 -3.5 30 bmse001119 BMET001119 C27 C N 0 no 14.9904 -4.0 31 bmse001119 BMET001119 C31 C N 0 no 13.2583 -4.0 32 bmse001119 BMET001119 C25 C N 0 no 15.8564 -3.5 33 bmse001119 BMET001119 C14 C N 0 no 19.3205 -6.5 34 bmse001119 BMET001119 C12 C N 0 no 20.1865 -7.0 35 bmse001119 BMET001119 C33 C N 0 no 12.3923 -3.5 36 bmse001119 BMET001119 C16 C N 0 no 19.3205 -5.5 37 bmse001119 BMET001119 C10 C N 0 no 20.1865 -8.0 38 bmse001119 BMET001119 C2 C N 0 no 16.7224 10.0 39 bmse001119 BMET001119 C23 C N 0 no 16.7224 -4.0 40 bmse001119 BMET001119 C41 C N 0 no 9.7942 -1.0 41 bmse001119 BMET001119 C18 C N 0 no 18.4545 -5.0 42 bmse001119 BMET001119 C8 C N 0 no 21.0526 -8.5 43 bmse001119 BMET001119 C40 C R 0 no 8.9282 -3.5 44 bmse001119 BMET001119 C35 C N 0 no 11.5263 -4.0 45 bmse001119 BMET001119 C38 C N 0 no 8.9282 -2.5 46 bmse001119 BMET001119 C39 C N 0 no 8.0622 -4.0 47 bmse001119 BMET001119 C21 C N 0 no 17.5885 -3.5 48 bmse001119 BMET001119 C20 C N 0 no 18.4545 -4.0 49 bmse001119 BMET001119 C6 C N 0 no 21.0526 -9.5 50 bmse001119 BMET001119 C42 C N 0 no 10.6603 -3.5 51 bmse001119 BMET001119 C1 C N 0 no 21.9186 -10.0 52 bmse001119 BMET001119 H98 H N 0 no 13.4704 3.4174 53 bmse001119 BMET001119 H99 H N 0 no 13.8689 4.1077 54 bmse001119 BMET001119 H94 H N 0 no 13.0463 5.5826 55 bmse001119 BMET001119 H95 H N 0 no 12.6477 4.8923 56 bmse001119 BMET001119 H102 H N 0 no 12.1803 4.0826 57 bmse001119 BMET001119 H103 H N 0 no 11.7817 3.3923 58 bmse001119 BMET001119 H90 H N 0 no 14.3364 4.9174 59 bmse001119 BMET001119 H91 H N 0 no 14.7349 5.6077 60 bmse001119 BMET001119 H106 H N 0 no 12.6044 1.9174 61 bmse001119 BMET001119 H107 H N 0 no 13.0029 2.6077 62 bmse001119 BMET001119 H86 H N 0 no 13.9123 7.0826 63 bmse001119 BMET001119 H87 H N 0 no 13.5138 6.3923 64 bmse001119 BMET001119 H110 H N 0 no 11.3142 2.5826 65 bmse001119 BMET001119 H111 H N 0 no 10.9157 1.8923 66 bmse001119 BMET001119 H82 H N 0 no 15.2024 6.4174 67 bmse001119 BMET001119 H83 H N 0 no 15.601 7.1077 68 bmse001119 BMET001119 H114 H N 0 no 11.7383 0.4174 69 bmse001119 BMET001119 H115 H N 0 no 12.1369 1.1077 70 bmse001119 BMET001119 H78 H N 0 no 14.7783 8.5826 71 bmse001119 BMET001119 H79 H N 0 no 14.3798 7.8923 72 bmse001119 BMET001119 H126 H N 0 no 3.3335 -4.975 73 bmse001119 BMET001119 H127 H N 0 no 4.1306 -4.975 74 bmse001119 BMET001119 H74 H N 0 no 16.0685 7.9174 75 bmse001119 BMET001119 H75 H N 0 no 16.467 8.6077 76 bmse001119 BMET001119 H118 H N 0 no 10.4482 1.0826 77 bmse001119 BMET001119 H119 H N 0 no 10.0497 0.3923 78 bmse001119 BMET001119 H61 H N 0 no 2.31 -2.9631 79 bmse001119 BMET001119 H59 H N 0 no 1.4631 -3.19 80 bmse001119 BMET001119 H60 H N 0 no 1.8291 -4.556 81 bmse001119 BMET001119 H62 H N 0 no 2.056 -5.403 82 bmse001119 BMET001119 H64 H N 0 no 2.903 -5.176 83 bmse001119 BMET001119 H63 H N 0 no 3.903 -3.444 84 bmse001119 BMET001119 H67 H N 0 no 1.69 -4.0369 85 bmse001119 BMET001119 H65 H N 0 no 3.676 -2.597 86 bmse001119 BMET001119 H66 H N 0 no 2.8291 -2.824 87 bmse001119 BMET001119 H128 H N 0 no 4.9966 -3.525 88 bmse001119 BMET001119 H129 H N 0 no 4.1996 -3.525 89 bmse001119 BMET001119 H70 H N 0 no 15.6444 10.0826 90 bmse001119 BMET001119 H71 H N 0 no 15.2458 9.3923 91 bmse001119 BMET001119 H122 H N 0 no 10.8723 -1.0826 92 bmse001119 BMET001119 H123 H N 0 no 11.2708 -0.3923 93 bmse001119 BMET001119 H112 H N 0 no 14.5229 -3.025 94 bmse001119 BMET001119 H113 H N 0 no 13.7258 -3.025 95 bmse001119 BMET001119 H108 H N 0 no 14.5919 -4.475 96 bmse001119 BMET001119 H109 H N 0 no 15.3889 -4.475 97 bmse001119 BMET001119 H116 H N 0 no 12.8598 -4.475 98 bmse001119 BMET001119 H117 H N 0 no 13.6569 -4.475 99 bmse001119 BMET001119 H104 H N 0 no 16.2549 -3.025 100 bmse001119 BMET001119 H105 H N 0 no 15.4579 -3.025 101 bmse001119 BMET001119 H84 H N 0 no 18.7099 -6.3923 102 bmse001119 BMET001119 H85 H N 0 no 19.1085 -7.0826 103 bmse001119 BMET001119 H80 H N 0 no 20.7971 -7.1077 104 bmse001119 BMET001119 H81 H N 0 no 20.3986 -6.4174 105 bmse001119 BMET001119 H120 H N 0 no 12.7908 -3.025 106 bmse001119 BMET001119 H121 H N 0 no 11.9938 -3.025 107 bmse001119 BMET001119 H88 H N 0 no 19.9311 -5.6077 108 bmse001119 BMET001119 H89 H N 0 no 19.5326 -4.9174 109 bmse001119 BMET001119 H76 H N 0 no 19.576 -7.8923 110 bmse001119 BMET001119 H77 H N 0 no 19.9745 -8.5826 111 bmse001119 BMET001119 H57 H N 0 no 17.0324 9.4631 112 bmse001119 BMET001119 H56 H N 0 no 17.2594 10.31 113 bmse001119 BMET001119 H58 H N 0 no 16.4124 10.5369 114 bmse001119 BMET001119 H100 H N 0 no 16.3239 -4.475 115 bmse001119 BMET001119 H101 H N 0 no 17.121 -4.475 116 bmse001119 BMET001119 H92 H N 0 no 17.8439 -4.8923 117 bmse001119 BMET001119 H93 H N 0 no 18.2424 -5.5826 118 bmse001119 BMET001119 H72 H N 0 no 21.6631 -8.6077 119 bmse001119 BMET001119 H73 H N 0 no 21.2646 -7.9174 120 bmse001119 BMET001119 H134 H N 0 no 9.4651 -3.19 121 bmse001119 BMET001119 H124 H N 0 no 11.1278 -4.475 122 bmse001119 BMET001119 H125 H N 0 no 11.9248 -4.475 123 bmse001119 BMET001119 H130 H N 0 no 8.7162 -1.9174 124 bmse001119 BMET001119 H131 H N 0 no 8.3176 -2.6077 125 bmse001119 BMET001119 H132 H N 0 no 7.6636 -4.475 126 bmse001119 BMET001119 H133 H N 0 no 8.4607 -4.475 127 bmse001119 BMET001119 H97 H N 0 no 17.5885 -2.88 128 bmse001119 BMET001119 H96 H N 0 no 18.9914 -3.69 129 bmse001119 BMET001119 H68 H N 0 no 20.442 -9.3923 130 bmse001119 BMET001119 H69 H N 0 no 20.8405 -10.0826 131 bmse001119 BMET001119 H54 H N 0 no 21.6086 -10.5369 132 bmse001119 BMET001119 H55 H N 0 no 22.4555 -10.31 133 bmse001119 BMET001119 H53 H N 0 no 22.2286 -9.4631 134 bmse001119 BMET001119 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 P52 O49 no N 1 bmse001119 BMET001119 2 covalent SING P52 O50 no N 2 bmse001119 BMET001119 3 covalent SING P52 O46 no N 3 bmse001119 BMET001119 4 covalent DOUB P52 O47 no N 4 bmse001119 BMET001119 5 covalent SING O49 C37 no N 5 bmse001119 BMET001119 6 ester SING O48 C41 no N 6 bmse001119 BMET001119 7 covalent SING O48 C38 no N 7 bmse001119 BMET001119 8 covalent SING C40 O51 no N 8 bmse001119 BMET001119 9 ester SING O51 C42 no N 9 bmse001119 BMET001119 10 covalent SING O50 C39 no N 10 bmse001119 BMET001119 11 carbonyl DOUB O44 C41 no N 11 bmse001119 BMET001119 12 carbonyl DOUB O45 C42 no N 12 bmse001119 BMET001119 13 covalent SING N43 C36 no N 13 bmse001119 BMET001119 14 covalent SING N43 C3 no N 14 bmse001119 BMET001119 15 covalent SING N43 C4 no N 15 bmse001119 BMET001119 16 covalent SING N43 C5 no N 16 bmse001119 BMET001119 17 covalent SING C22 C19 no N 17 bmse001119 BMET001119 18 covalent SING C22 C24 no N 18 bmse001119 BMET001119 19 covalent SING C22 H98 no N 19 bmse001119 BMET001119 20 covalent SING C22 H99 no N 20 bmse001119 BMET001119 21 covalent SING C19 C17 no N 21 bmse001119 BMET001119 22 covalent SING C19 H94 no N 22 bmse001119 BMET001119 23 covalent SING C19 H95 no N 23 bmse001119 BMET001119 24 covalent SING C24 C26 no N 24 bmse001119 BMET001119 25 covalent SING C24 H102 no N 25 bmse001119 BMET001119 26 covalent SING C24 H103 no N 26 bmse001119 BMET001119 27 covalent SING C17 C15 no N 27 bmse001119 BMET001119 28 covalent SING C17 H90 no N 28 bmse001119 BMET001119 29 covalent SING C17 H91 no N 29 bmse001119 BMET001119 30 covalent SING C26 C28 no N 30 bmse001119 BMET001119 31 covalent SING C26 H106 no N 31 bmse001119 BMET001119 32 covalent SING C26 H107 no N 32 bmse001119 BMET001119 33 covalent SING C15 C13 no N 33 bmse001119 BMET001119 34 covalent SING C15 H86 no N 34 bmse001119 BMET001119 35 covalent SING C15 H87 no N 35 bmse001119 BMET001119 36 covalent SING C28 C30 no N 36 bmse001119 BMET001119 37 covalent SING C28 H110 no N 37 bmse001119 BMET001119 38 covalent SING C28 H111 no N 38 bmse001119 BMET001119 39 covalent SING C13 C11 no N 39 bmse001119 BMET001119 40 covalent SING C13 H82 no N 40 bmse001119 BMET001119 41 covalent SING C13 H83 no N 41 bmse001119 BMET001119 42 covalent SING C30 C32 no N 42 bmse001119 BMET001119 43 covalent SING C30 H114 no N 43 bmse001119 BMET001119 44 covalent SING C30 H115 no N 44 bmse001119 BMET001119 45 covalent SING C11 C9 no N 45 bmse001119 BMET001119 46 covalent SING C11 H78 no N 46 bmse001119 BMET001119 47 covalent SING C11 H79 no N 47 bmse001119 BMET001119 48 covalent SING C36 C37 no N 48 bmse001119 BMET001119 49 covalent SING C36 H126 no N 49 bmse001119 BMET001119 50 covalent SING C36 H127 no N 50 bmse001119 BMET001119 51 covalent SING C9 C7 no N 51 bmse001119 BMET001119 52 covalent SING C9 H74 no N 52 bmse001119 BMET001119 53 covalent SING C9 H75 no N 53 bmse001119 BMET001119 54 covalent SING C32 C34 no N 54 bmse001119 BMET001119 55 covalent SING C32 H118 no N 55 bmse001119 BMET001119 56 covalent SING C32 H119 no N 56 bmse001119 BMET001119 57 covalent SING C3 H61 no N 57 bmse001119 BMET001119 58 covalent SING C3 H59 no N 58 bmse001119 BMET001119 59 covalent SING C3 H67 no N 59 bmse001119 BMET001119 60 covalent SING C4 H60 no N 60 bmse001119 BMET001119 61 covalent SING C4 H62 no N 61 bmse001119 BMET001119 62 covalent SING C4 H64 no N 62 bmse001119 BMET001119 63 covalent SING C5 H63 no N 63 bmse001119 BMET001119 64 covalent SING C5 H65 no N 64 bmse001119 BMET001119 65 covalent SING C5 H66 no N 65 bmse001119 BMET001119 66 covalent SING C37 H128 no N 66 bmse001119 BMET001119 67 covalent SING C37 H129 no N 67 bmse001119 BMET001119 68 covalent SING C7 C2 no N 68 bmse001119 BMET001119 69 covalent SING C7 H70 no N 69 bmse001119 BMET001119 70 covalent SING C7 H71 no N 70 bmse001119 BMET001119 71 covalent SING C34 C41 no N 71 bmse001119 BMET001119 72 covalent SING C34 H122 no N 72 bmse001119 BMET001119 73 covalent SING C34 H123 no N 73 bmse001119 BMET001119 74 covalent SING C29 C27 no N 74 bmse001119 BMET001119 75 covalent SING C29 C31 no N 75 bmse001119 BMET001119 76 covalent SING C29 H112 no N 76 bmse001119 BMET001119 77 covalent SING C29 H113 no N 77 bmse001119 BMET001119 78 covalent SING C27 C25 no N 78 bmse001119 BMET001119 79 covalent SING C27 H108 no N 79 bmse001119 BMET001119 80 covalent SING C27 H109 no N 80 bmse001119 BMET001119 81 covalent SING C31 C33 no N 81 bmse001119 BMET001119 82 covalent SING C31 H116 no N 82 bmse001119 BMET001119 83 covalent SING C31 H117 no N 83 bmse001119 BMET001119 84 covalent SING C25 C23 no N 84 bmse001119 BMET001119 85 covalent SING C25 H104 no N 85 bmse001119 BMET001119 86 covalent SING C25 H105 no N 86 bmse001119 BMET001119 87 covalent SING C14 C12 no N 87 bmse001119 BMET001119 88 covalent SING C14 C16 no N 88 bmse001119 BMET001119 89 covalent SING C14 H84 no N 89 bmse001119 BMET001119 90 covalent SING C14 H85 no N 90 bmse001119 BMET001119 91 covalent SING C12 C10 no N 91 bmse001119 BMET001119 92 covalent SING C12 H80 no N 92 bmse001119 BMET001119 93 covalent SING C12 H81 no N 93 bmse001119 BMET001119 94 covalent SING C33 C35 no N 94 bmse001119 BMET001119 95 covalent SING C33 H120 no N 95 bmse001119 BMET001119 96 covalent SING C33 H121 no N 96 bmse001119 BMET001119 97 covalent SING C16 C18 no N 97 bmse001119 BMET001119 98 covalent SING C16 H88 no N 98 bmse001119 BMET001119 99 covalent SING C16 H89 no N 99 bmse001119 BMET001119 100 covalent SING C10 C8 no N 100 bmse001119 BMET001119 101 covalent SING C10 H76 no N 101 bmse001119 BMET001119 102 covalent SING C10 H77 no N 102 bmse001119 BMET001119 103 covalent SING C2 H57 no N 103 bmse001119 BMET001119 104 covalent SING C2 H56 no N 104 bmse001119 BMET001119 105 covalent SING C2 H58 no N 105 bmse001119 BMET001119 106 covalent SING C23 C21 no N 106 bmse001119 BMET001119 107 covalent SING C23 H100 no N 107 bmse001119 BMET001119 108 covalent SING C23 H101 no N 108 bmse001119 BMET001119 109 covalent SING C18 C20 no N 109 bmse001119 BMET001119 110 covalent SING C18 H92 no N 110 bmse001119 BMET001119 111 covalent SING C18 H93 no N 111 bmse001119 BMET001119 112 covalent SING C8 C6 no N 112 bmse001119 BMET001119 113 covalent SING C8 H72 no N 113 bmse001119 BMET001119 114 covalent SING C8 H73 no N 114 bmse001119 BMET001119 115 covalent SING C40 C38 no N 115 bmse001119 BMET001119 116 covalent SING C40 C39 no N 116 bmse001119 BMET001119 117 covalent SING C40 H134 no N 117 bmse001119 BMET001119 118 covalent SING C35 C42 no N 118 bmse001119 BMET001119 119 covalent SING C35 H124 no N 119 bmse001119 BMET001119 120 covalent SING C35 H125 no N 120 bmse001119 BMET001119 121 covalent SING C38 H130 no N 121 bmse001119 BMET001119 122 covalent SING C38 H131 no N 122 bmse001119 BMET001119 123 covalent SING C39 H132 no N 123 bmse001119 BMET001119 124 covalent SING C39 H133 no N 124 bmse001119 BMET001119 125 covalent DOUB C21 C20 no Z 125 bmse001119 BMET001119 126 covalent SING C21 H97 no N 126 bmse001119 BMET001119 127 covalent SING C20 H96 no N 127 bmse001119 BMET001119 128 covalent SING C6 C1 no N 128 bmse001119 BMET001119 129 covalent SING C6 H68 no N 129 bmse001119 BMET001119 130 covalent SING C6 H69 no N 130 bmse001119 BMET001119 131 covalent SING C1 H54 no N 131 bmse001119 BMET001119 132 covalent SING C1 H55 no N 132 bmse001119 BMET001119 133 covalent SING C1 H53 no N 133 bmse001119 BMET001119 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 PDB LBN comp_id 'Ligand/non-standard residue in PDB Ligand Expo' bmse001119 BMET001119 yes PubChem 5497103 cid . bmse001119 BMET001119 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 bmse001119 BMET001119 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001119 _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 '[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-trimethylazaniumylethyl phosphate' 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM 'Avanti Polar Lipids' '16:0-18:1 PC, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine' 850457P bmse001119 1 2 Chloroform-d . . . . . solvent 100.0 % . . . bmse001119 1 3 TMS . . . . . reference 0.05 % . . . bmse001119 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 bmse001119 _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 bmse001119 1 temperature 298 0.1 K bmse001119 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001119 _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 bmse001119 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001119 1 'data analysis' bmse001119 1 'peak picking' bmse001119 1 processing bmse001119 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001119 _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/ bmse001119 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001119 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001119 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 bmse001119 _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 bmse001119 _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 bmse001119 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001119 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001119 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001119 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001119 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001119 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001119 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001119 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001119 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001119 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' bmse001119 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001119 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001119 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001119 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001119 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001119 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001119 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001119 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001119 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001119 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001119 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001119 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001119 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001119 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001119 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001119 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001119 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001119 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001119 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001119 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001119 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001119 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001119 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001119 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 bmse001119 _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 bmse001119 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001119 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 bmse001119 _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 bmse001119 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001119 1 3 '1D 13C' 1 $sample_1 bmse001119 1 4 '1D DEPT90' 1 $sample_1 bmse001119 1 5 '1D DEPT135' 1 $sample_1 bmse001119 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001119 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001119 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001119 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001119 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 bmse001119 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 11 1 1 1 BMET001119 C22 C 13 29.2 4 bmse001119 1 2 12 1 1 1 BMET001119 C19 C 13 29.2 4 bmse001119 1 3 13 1 1 1 BMET001119 C24 C 13 29.2 4 bmse001119 1 4 14 1 1 1 BMET001119 C17 C 13 29.33 4 bmse001119 1 5 15 1 1 1 BMET001119 C26 C 13 29.33 4 bmse001119 1 6 16 1 1 1 BMET001119 C15 C 13 29.33 4 bmse001119 1 7 17 1 1 1 BMET001119 C28 C 13 29.55 4 bmse001119 1 8 18 1 1 1 BMET001119 C13 C 13 29.55 4 bmse001119 1 9 19 1 1 1 BMET001119 C30 C 13 29.55 4 bmse001119 1 10 20 1 1 1 BMET001119 C11 C 13 29.68 4 bmse001119 1 11 21 1 1 1 BMET001119 C36 C 13 66.3619 1 bmse001119 1 12 22 1 1 1 BMET001119 C9 C 13 31.8814 1 bmse001119 1 13 23 1 1 1 BMET001119 C32 C 13 24.8885 1 bmse001119 1 14 24 1 1 1 BMET001119 C3 C 13 54.5462 1 bmse001119 1 15 25 1 1 1 BMET001119 C4 C 13 54.5462 1 bmse001119 1 16 26 1 1 1 BMET001119 C5 C 13 54.5462 1 bmse001119 1 17 27 1 1 1 BMET001119 C37 C 13 59.3887 1 bmse001119 1 18 28 1 1 1 BMET001119 C7 C 13 22.708 1 bmse001119 1 19 29 1 1 1 BMET001119 C34 C 13 34.16 1 bmse001119 1 20 30 1 1 1 BMET001119 C29 C 13 29.68 4 bmse001119 1 21 31 1 1 1 BMET001119 C27 C 13 29.68 4 bmse001119 1 22 32 1 1 1 BMET001119 C31 C 13 29.73 4 bmse001119 1 23 33 1 1 1 BMET001119 C25 C 13 29.73 4 bmse001119 1 24 34 1 1 1 BMET001119 C14 C 13 29.73 4 bmse001119 1 25 35 1 1 1 BMET001119 C12 C 13 29.78 4 bmse001119 1 26 36 1 1 1 BMET001119 C33 C 13 24.8885 1 bmse001119 1 27 37 1 1 1 BMET001119 C16 C 13 29.78 4 bmse001119 1 28 38 1 1 1 BMET001119 C10 C 13 29.78 4 bmse001119 1 29 39 1 1 1 BMET001119 C2 C 13 14.13 1 bmse001119 1 30 40 1 1 1 BMET001119 C23 C 13 27.2195 1 bmse001119 1 31 41 1 1 1 BMET001119 C41 C 13 173.19 4 bmse001119 1 32 42 1 1 1 BMET001119 C18 C 13 27.2195 1 bmse001119 1 33 43 1 1 1 BMET001119 C8 C 13 31.8814 1 bmse001119 1 34 44 1 1 1 BMET001119 C40 C 13 70.4296 1 bmse001119 1 35 45 1 1 1 BMET001119 C35 C 13 34.16 1 bmse001119 1 36 46 1 1 1 BMET001119 C38 C 13 62.9915 1 bmse001119 1 37 47 1 1 1 BMET001119 C39 C 13 63.2627 1 bmse001119 1 38 48 1 1 1 BMET001119 C21 C 13 129.6875 4 bmse001119 1 39 49 1 1 1 BMET001119 C20 C 13 130.0229 4 bmse001119 1 40 50 1 1 1 BMET001119 C6 C 13 22.708 1 bmse001119 1 41 51 1 1 1 BMET001119 C42 C 13 173.5806 4 bmse001119 1 42 52 1 1 1 BMET001119 C1 C 13 14.13 1 bmse001119 1 43 53 1 1 1 BMET001119 H98 H 1 1.29 1 bmse001119 1 44 54 1 1 1 BMET001119 H99 H 1 1.29 1 bmse001119 1 45 55 1 1 1 BMET001119 H94 H 1 1.29 1 bmse001119 1 46 56 1 1 1 BMET001119 H95 H 1 1.29 1 bmse001119 1 47 57 1 1 1 BMET001119 H102 H 1 1.29 1 bmse001119 1 48 58 1 1 1 BMET001119 H103 H 1 1.29 1 bmse001119 1 49 59 1 1 1 BMET001119 H90 H 1 1.29 1 bmse001119 1 50 60 1 1 1 BMET001119 H91 H 1 1.29 1 bmse001119 1 51 61 1 1 1 BMET001119 H106 H 1 1.29 1 bmse001119 1 52 62 1 1 1 BMET001119 H107 H 1 1.29 1 bmse001119 1 53 63 1 1 1 BMET001119 H86 H 1 1.29 1 bmse001119 1 54 64 1 1 1 BMET001119 H87 H 1 1.29 1 bmse001119 1 55 65 1 1 1 BMET001119 H110 H 1 1.29 1 bmse001119 1 56 66 1 1 1 BMET001119 H111 H 1 1.29 1 bmse001119 1 57 67 1 1 1 BMET001119 H82 H 1 1.29 1 bmse001119 1 58 68 1 1 1 BMET001119 H83 H 1 1.29 1 bmse001119 1 59 69 1 1 1 BMET001119 H114 H 1 1.29 1 bmse001119 1 60 70 1 1 1 BMET001119 H115 H 1 1.29 1 bmse001119 1 61 71 1 1 1 BMET001119 H78 H 1 1.29 1 bmse001119 1 62 72 1 1 1 BMET001119 H79 H 1 1.29 1 bmse001119 1 63 73 1 1 1 BMET001119 H126 H 1 3.81 1 bmse001119 1 64 74 1 1 1 BMET001119 H127 H 1 3.81 1 bmse001119 1 65 75 1 1 1 BMET001119 H74 H 1 1.2459 1 bmse001119 1 66 76 1 1 1 BMET001119 H75 H 1 1.2459 1 bmse001119 1 67 77 1 1 1 BMET001119 H118 H 1 1.586 1 bmse001119 1 68 78 1 1 1 BMET001119 H119 H 1 1.586 1 bmse001119 1 69 79 1 1 1 BMET001119 H61 H 1 3.3803 1 bmse001119 1 70 80 1 1 1 BMET001119 H59 H 1 3.3803 1 bmse001119 1 71 81 1 1 1 BMET001119 H60 H 1 3.3803 1 bmse001119 1 72 82 1 1 1 BMET001119 H62 H 1 3.3803 1 bmse001119 1 73 83 1 1 1 BMET001119 H64 H 1 3.3803 1 bmse001119 1 74 84 1 1 1 BMET001119 H63 H 1 3.3803 1 bmse001119 1 75 85 1 1 1 BMET001119 H67 H 1 3.3803 1 bmse001119 1 76 86 1 1 1 BMET001119 H65 H 1 3.3803 1 bmse001119 1 77 87 1 1 1 BMET001119 H66 H 1 3.3803 1 bmse001119 1 78 88 1 1 1 BMET001119 H128 H 1 4.3113 1 bmse001119 1 79 89 1 1 1 BMET001119 H129 H 1 4.3113 1 bmse001119 1 80 90 1 1 1 BMET001119 H70 H 1 1.2868 1 bmse001119 1 81 91 1 1 1 BMET001119 H71 H 1 1.2868 1 bmse001119 1 82 92 1 1 1 BMET001119 H122 H 1 2.2827 1 bmse001119 1 83 93 1 1 1 BMET001119 H123 H 1 2.2827 1 bmse001119 1 84 94 1 1 1 BMET001119 H112 H 1 1.29 1 bmse001119 1 85 95 1 1 1 BMET001119 H113 H 1 1.29 1 bmse001119 1 86 96 1 1 1 BMET001119 H108 H 1 1.29 1 bmse001119 1 87 97 1 1 1 BMET001119 H109 H 1 1.29 1 bmse001119 1 88 98 1 1 1 BMET001119 H116 H 1 1.29 1 bmse001119 1 89 99 1 1 1 BMET001119 H117 H 1 1.29 1 bmse001119 1 90 100 1 1 1 BMET001119 H104 H 1 1.29 1 bmse001119 1 91 101 1 1 1 BMET001119 H105 H 1 1.29 1 bmse001119 1 92 102 1 1 1 BMET001119 H84 H 1 1.29 1 bmse001119 1 93 103 1 1 1 BMET001119 H85 H 1 1.29 1 bmse001119 1 94 104 1 1 1 BMET001119 H80 H 1 1.29 1 bmse001119 1 95 105 1 1 1 BMET001119 H81 H 1 1.29 1 bmse001119 1 96 106 1 1 1 BMET001119 H120 H 1 1.586 1 bmse001119 1 97 107 1 1 1 BMET001119 H121 H 1 1.586 1 bmse001119 1 98 108 1 1 1 BMET001119 H88 H 1 1.29 1 bmse001119 1 99 109 1 1 1 BMET001119 H89 H 1 1.29 1 bmse001119 1 100 110 1 1 1 BMET001119 H76 H 1 1.29 1 bmse001119 1 101 111 1 1 1 BMET001119 H77 H 1 1.29 1 bmse001119 1 102 112 1 1 1 BMET001119 H57 H 1 0.8934 1 bmse001119 1 103 113 1 1 1 BMET001119 H56 H 1 0.8934 1 bmse001119 1 104 114 1 1 1 BMET001119 H58 H 1 0.8934 1 bmse001119 1 105 115 1 1 1 BMET001119 H100 H 1 2.0122 1 bmse001119 1 106 116 1 1 1 BMET001119 H101 H 1 2.0122 1 bmse001119 1 107 117 1 1 1 BMET001119 H92 H 1 2.0122 1 bmse001119 1 108 118 1 1 1 BMET001119 H93 H 1 2.0122 1 bmse001119 1 109 119 1 1 1 BMET001119 H72 H 1 1.2459 1 bmse001119 1 110 120 1 1 1 BMET001119 H73 H 1 1.2459 1 bmse001119 1 111 121 1 1 1 BMET001119 H134 H 1 5.1989 1 bmse001119 1 112 122 1 1 1 BMET001119 H124 H 1 2.2827 1 bmse001119 1 113 123 1 1 1 BMET001119 H125 H 1 2.2827 1 bmse001119 1 114 124 1 1 1 BMET001119 H130 H 1 4.1244 1 bmse001119 1 115 125 1 1 1 BMET001119 H131 H 1 4.1244 1 bmse001119 1 116 126 1 1 1 BMET001119 H132 H 1 3.9476 1 bmse001119 1 117 127 1 1 1 BMET001119 H133 H 1 3.9476 1 bmse001119 1 118 128 1 1 1 BMET001119 H97 H 1 5.34 1 bmse001119 1 119 129 1 1 1 BMET001119 H96 H 1 5.34 1 bmse001119 1 120 130 1 1 1 BMET001119 H68 H 1 1.2868 1 bmse001119 1 121 131 1 1 1 BMET001119 H69 H 1 1.2868 1 bmse001119 1 122 132 1 1 1 BMET001119 H54 H 1 0.8934 1 bmse001119 1 123 133 1 1 1 BMET001119 H55 H 1 0.8934 1 bmse001119 1 124 134 1 1 1 BMET001119 H53 H 1 0.8934 1 bmse001119 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 bmse001119 1 1 2 bmse001119 1 1 3 bmse001119 1 1 4 bmse001119 1 1 5 bmse001119 1 1 6 bmse001119 1 1 7 bmse001119 1 1 8 bmse001119 1 1 9 bmse001119 1 1 10 bmse001119 1 1 20 bmse001119 1 1 21 bmse001119 1 1 22 bmse001119 1 1 23 bmse001119 1 1 24 bmse001119 1 1 25 bmse001119 1 1 27 bmse001119 1 1 28 bmse001119 1 2 31 bmse001119 1 2 41 bmse001119 1 3 38 bmse001119 1 3 39 bmse001119 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 bmse001119 _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 bmse001119 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 bmse001119 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001119 1 2 bmse001119 1 3 bmse001119 1 4 bmse001119 1 5 bmse001119 1 6 bmse001119 1 7 bmse001119 1 8 bmse001119 1 9 bmse001119 1 10 bmse001119 1 11 bmse001119 1 12 bmse001119 1 13 bmse001119 1 14 bmse001119 1 15 bmse001119 1 16 bmse001119 1 17 bmse001119 1 18 bmse001119 1 19 bmse001119 1 20 bmse001119 1 21 bmse001119 1 22 bmse001119 1 23 bmse001119 1 24 bmse001119 1 25 bmse001119 1 26 bmse001119 1 27 bmse001119 1 28 bmse001119 1 29 bmse001119 1 30 bmse001119 1 31 bmse001119 1 32 bmse001119 1 33 bmse001119 1 34 bmse001119 1 35 bmse001119 1 36 bmse001119 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 0.35 'relative height' bmse001119 1 2 0.72 'relative height' bmse001119 1 3 0.29 'relative height' bmse001119 1 4 0.26 'relative height' bmse001119 1 5 0.26 'relative height' bmse001119 1 6 0.26 'relative height' bmse001119 1 7 0.29 'relative height' bmse001119 1 8 0.44 'relative height' bmse001119 1 9 0.29 'relative height' bmse001119 1 10 0.30 'relative height' bmse001119 1 11 0.27 'relative height' bmse001119 1 12 0.23 'relative height' bmse001119 1 13 0.26 'relative height' bmse001119 1 14 0.30 'relative height' bmse001119 1 15 0.30 'relative height' bmse001119 1 16 0.33 'relative height' bmse001119 1 17 0.21 'relative height' bmse001119 1 18 0.16 'relative height' bmse001119 1 19 0.64 'relative height' bmse001119 1 20 8.48 'relative height' bmse001119 1 21 0.85 'relative height' bmse001119 1 22 0.66 'relative height' bmse001119 1 23 1.34 'relative height' bmse001119 1 24 1.34 'relative height' bmse001119 1 25 0.67 'relative height' bmse001119 1 26 1.27 'relative height' bmse001119 1 27 1.16 'relative height' bmse001119 1 28 0.49 'relative height' bmse001119 1 29 0.82 'relative height' bmse001119 1 30 4.36 'relative height' bmse001119 1 31 4.33 'relative height' bmse001119 1 32 6.28 'relative height' bmse001119 1 33 15.00 'relative height' bmse001119 1 34 1.63 'relative height' bmse001119 1 35 3.59 'relative height' bmse001119 1 36 1.66 'relative height' bmse001119 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 5.3551 bmse001119 1 2 1 5.3436 bmse001119 1 3 1 5.3288 bmse001119 1 4 1 5.2058 bmse001119 1 5 1 5.1969 bmse001119 1 6 1 4.4098 bmse001119 1 7 1 4.3859 bmse001119 1 8 1 4.3126 bmse001119 1 9 1 4.1448 bmse001119 1 10 1 4.1302 bmse001119 1 11 1 4.1207 bmse001119 1 12 1 4.1062 bmse001119 1 13 1 3.9678 bmse001119 1 14 1 3.9557 bmse001119 1 15 1 3.9421 bmse001119 1 16 1 3.9270 bmse001119 1 17 1 3.9140 bmse001119 1 18 1 3.9053 bmse001119 1 19 1 3.8095 bmse001119 1 20 1 3.3750 bmse001119 1 21 1 3.3417 bmse001119 1 22 1 2.3079 bmse001119 1 23 1 2.2916 bmse001119 1 24 1 2.2755 bmse001119 1 25 1 2.2589 bmse001119 1 26 1 2.0154 bmse001119 1 27 1 2.0033 bmse001119 1 28 1 1.9903 bmse001119 1 29 1 1.5743 bmse001119 1 30 1 1.2948 bmse001119 1 31 1 1.2893 bmse001119 1 32 1 1.2680 bmse001119 1 33 1 1.2544 bmse001119 1 34 1 0.8936 bmse001119 1 35 1 0.8802 bmse001119 1 36 1 0.8661 bmse001119 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 bmse001119 _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 bmse001119 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 bmse001119 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001119 3 2 bmse001119 3 3 bmse001119 3 4 bmse001119 3 5 bmse001119 3 6 bmse001119 3 7 bmse001119 3 8 bmse001119 3 9 bmse001119 3 10 bmse001119 3 11 bmse001119 3 12 bmse001119 3 13 bmse001119 3 14 bmse001119 3 15 bmse001119 3 16 bmse001119 3 17 bmse001119 3 18 bmse001119 3 19 bmse001119 3 20 bmse001119 3 21 bmse001119 3 22 bmse001119 3 23 bmse001119 3 24 bmse001119 3 25 bmse001119 3 26 bmse001119 3 27 bmse001119 3 28 bmse001119 3 29 bmse001119 3 30 bmse001119 3 31 bmse001119 3 32 bmse001119 3 33 bmse001119 3 34 bmse001119 3 35 bmse001119 3 36 bmse001119 3 37 bmse001119 3 38 bmse001119 3 39 bmse001119 3 40 bmse001119 3 41 bmse001119 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.55 'relative height' bmse001119 3 2 0.46 'relative height' bmse001119 3 3 0.75 'relative height' bmse001119 3 4 0.29 'relative height' bmse001119 3 5 1.02 'relative height' bmse001119 3 6 0.25 'relative height' bmse001119 3 7 0.23 'relative height' bmse001119 3 8 0.15 'relative height' bmse001119 3 9 0.14 'relative height' bmse001119 3 10 0.17 'relative height' bmse001119 3 11 0.16 'relative height' bmse001119 3 12 0.38 'relative height' bmse001119 3 13 0.19 'relative height' bmse001119 3 14 0.19 'relative height' bmse001119 3 15 1.00 'relative height' bmse001119 3 16 0.71 'relative height' bmse001119 3 17 0.66 'relative height' bmse001119 3 18 0.20 'relative height' bmse001119 3 19 1.85 'relative height' bmse001119 3 20 1.84 'relative height' bmse001119 3 21 2.03 'relative height' bmse001119 3 22 2.94 'relative height' bmse001119 3 23 1.29 'relative height' bmse001119 3 24 1.65 'relative height' bmse001119 3 25 0.84 'relative height' bmse001119 3 26 1.46 'relative height' bmse001119 3 27 1.72 'relative height' bmse001119 3 28 1.11 'relative height' bmse001119 3 29 2.20 'relative height' bmse001119 3 30 0.99 'relative height' bmse001119 3 31 0.30 'relative height' bmse001119 3 32 1.82 'relative height' bmse001119 3 33 0.40 'relative height' bmse001119 3 34 0.85 'relative height' bmse001119 3 35 1.30 'relative height' bmse001119 3 36 1.10 'relative height' bmse001119 3 37 0.29 'relative height' bmse001119 3 38 0.87 'relative height' bmse001119 3 39 0.87 'relative height' bmse001119 3 40 1.94 'relative height' bmse001119 3 41 2.93 'relative height' bmse001119 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 1 173.5806 bmse001119 3 2 1 173.1900 bmse001119 3 3 1 130.0229 bmse001119 3 4 1 129.6996 bmse001119 3 5 1 129.6875 bmse001119 3 6 1 70.5815 bmse001119 3 7 1 70.5221 bmse001119 3 8 1 66.4268 bmse001119 3 9 1 66.3765 bmse001119 3 10 1 63.3616 bmse001119 3 11 1 63.3201 bmse001119 3 12 1 63.0157 bmse001119 3 13 1 59.3164 bmse001119 3 14 1 59.2784 bmse001119 3 15 1 54.4484 bmse001119 3 16 1 34.3335 bmse001119 3 17 1 34.1516 bmse001119 3 18 1 34.1336 bmse001119 3 19 1 31.9414 bmse001119 3 20 1 31.9197 bmse001119 3 21 1 29.7782 bmse001119 3 22 1 29.7340 bmse001119 3 23 1 29.7165 bmse001119 3 24 1 29.6882 bmse001119 3 25 1 29.5616 bmse001119 3 26 1 29.5498 bmse001119 3 27 1 29.3835 bmse001119 3 28 1 29.3527 bmse001119 3 29 1 29.3348 bmse001119 3 30 1 29.2889 bmse001119 3 31 1 29.2604 bmse001119 3 32 1 29.2017 bmse001119 3 33 1 29.1657 bmse001119 3 34 1 29.1294 bmse001119 3 35 1 27.2376 bmse001119 3 36 1 27.2096 bmse001119 3 37 1 24.9880 bmse001119 3 38 1 24.9746 bmse001119 3 39 1 24.9093 bmse001119 3 40 1 22.7047 bmse001119 3 41 1 14.1356 bmse001119 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 10 1 47 63.3616 1 37 1 1 1 BMET001119 C39 bmse001119 3 12 1 46 63.0157 1 36 1 1 1 BMET001119 C38 bmse001119 3 13 1 27 59.3164 1 17 1 1 1 BMET001119 C37 bmse001119 3 15 1 24 54.4484 1 14 1 1 1 BMET001119 C3 bmse001119 3 16 1 29 34.3335 1 19 1 1 1 BMET001119 C34 bmse001119 3 19 1 22 31.9414 1 12 1 1 1 BMET001119 C9 bmse001119 3 35 1 40 27.2376 1 30 1 1 1 BMET001119 C23 bmse001119 3 38 1 36 24.9746 1 26 1 1 1 BMET001119 C33 bmse001119 3 40 1 28 22.7047 1 18 1 1 1 BMET001119 C7 bmse001119 3 41 1 39 14.1356 1 29 1 1 1 BMET001119 C2 bmse001119 3 6 1 44 70.5815 1 34 1 1 1 BMET001119 C40 bmse001119 3 8 1 21 66.4268 1 11 1 1 1 BMET001119 C36 bmse001119 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 bmse001119 _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 bmse001119 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 bmse001119 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001119 4 2 bmse001119 4 3 bmse001119 4 4 bmse001119 4 5 bmse001119 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 15.00 'relative height' bmse001119 4 2 3.87 'relative height' bmse001119 4 3 9.47 'relative height' bmse001119 4 4 4.47 'relative height' bmse001119 4 5 4.61 'relative height' bmse001119 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 1 130.0220 bmse001119 4 2 1 129.7015 bmse001119 4 3 1 129.6893 bmse001119 4 4 1 70.5784 bmse001119 4 5 1 70.5195 bmse001119 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 bmse001119 _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 bmse001119 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 bmse001119 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001119 5 2 bmse001119 5 3 bmse001119 5 4 bmse001119 5 5 bmse001119 5 6 bmse001119 5 7 bmse001119 5 8 bmse001119 5 9 bmse001119 5 10 bmse001119 5 11 bmse001119 5 12 bmse001119 5 13 bmse001119 5 14 bmse001119 5 15 bmse001119 5 16 bmse001119 5 17 bmse001119 5 18 bmse001119 5 19 bmse001119 5 20 bmse001119 5 21 bmse001119 5 22 bmse001119 5 23 bmse001119 5 24 bmse001119 5 25 bmse001119 5 26 bmse001119 5 27 bmse001119 5 28 bmse001119 5 29 bmse001119 5 30 bmse001119 5 31 bmse001119 5 32 bmse001119 5 33 bmse001119 5 34 bmse001119 5 35 bmse001119 5 36 bmse001119 5 37 bmse001119 5 38 bmse001119 5 39 bmse001119 5 40 bmse001119 5 41 bmse001119 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 5.75 'relative height' bmse001119 5 2 3.89 'relative height' bmse001119 5 3 0.64 'relative height' bmse001119 5 4 1.93 'relative height' bmse001119 5 5 2.02 'relative height' bmse001119 5 6 -1.38 'relative height' bmse001119 5 7 -1.34 'relative height' bmse001119 5 8 -1.68 'relative height' bmse001119 5 9 -1.63 'relative height' bmse001119 5 10 -3.58 'relative height' bmse001119 5 11 -1.86 'relative height' bmse001119 5 12 -1.95 'relative height' bmse001119 5 13 7.41 'relative height' bmse001119 5 14 -1.48 'relative height' bmse001119 5 15 -5.38 'relative height' bmse001119 5 16 -5.82 'relative height' bmse001119 5 17 -5.02 'relative height' bmse001119 5 18 -6.38 'relative height' bmse001119 5 19 -9.10 'relative height' bmse001119 5 20 -15.00 'relative height' bmse001119 5 21 -4.05 'relative height' bmse001119 5 22 -7.34 'relative height' bmse001119 5 23 -1.11 'relative height' bmse001119 5 24 -4.34 'relative height' bmse001119 5 25 -6.46 'relative height' bmse001119 5 26 -0.15 'relative height' bmse001119 5 27 -4.93 'relative height' bmse001119 5 28 -5.08 'relative height' bmse001119 5 29 -6.69 'relative height' bmse001119 5 30 -4.66 'relative height' bmse001119 5 31 -1.28 'relative height' bmse001119 5 32 -8.66 'relative height' bmse001119 5 33 -2.17 'relative height' bmse001119 5 34 -5.20 'relative height' bmse001119 5 35 -6.34 'relative height' bmse001119 5 36 -6.28 'relative height' bmse001119 5 37 -1.63 'relative height' bmse001119 5 38 -6.49 'relative height' bmse001119 5 39 -6.71 'relative height' bmse001119 5 40 -6.56 'relative height' bmse001119 5 41 8.57 'relative height' bmse001119 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 1 130.0215 bmse001119 5 2 1 129.6848 bmse001119 5 3 1 77.2371 bmse001119 5 4 1 70.5781 bmse001119 5 5 1 70.5191 bmse001119 5 6 1 66.4229 bmse001119 5 7 1 66.3735 bmse001119 5 8 1 63.3586 bmse001119 5 9 1 63.3166 bmse001119 5 10 1 63.0120 bmse001119 5 11 1 59.3131 bmse001119 5 12 1 59.2746 bmse001119 5 13 1 54.4455 bmse001119 5 14 1 34.3480 bmse001119 5 15 1 34.3295 bmse001119 5 16 1 34.1480 bmse001119 5 17 1 31.9371 bmse001119 5 18 1 31.9152 bmse001119 5 19 1 29.7739 bmse001119 5 20 1 29.7322 bmse001119 5 21 1 29.7127 bmse001119 5 22 1 29.6842 bmse001119 5 23 1 29.5721 bmse001119 5 24 1 29.5592 bmse001119 5 25 1 29.5452 bmse001119 5 26 1 29.4645 bmse001119 5 27 1 29.3800 bmse001119 5 28 1 29.3477 bmse001119 5 29 1 29.3298 bmse001119 5 30 1 29.2847 bmse001119 5 31 1 29.2561 bmse001119 5 32 1 29.1978 bmse001119 5 33 1 29.1621 bmse001119 5 34 1 29.1256 bmse001119 5 35 1 27.2349 bmse001119 5 36 1 27.2084 bmse001119 5 37 1 24.9840 bmse001119 5 38 1 24.9705 bmse001119 5 39 1 24.9054 bmse001119 5 40 1 22.6967 bmse001119 5 41 1 14.1321 bmse001119 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 bmse001119 _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 bmse001119 6 2 H 1 'Full H' 12.99 ppm bmse001119 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 bmse001119 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001119 6 2 bmse001119 6 3 bmse001119 6 4 bmse001119 6 5 bmse001119 6 6 bmse001119 6 7 bmse001119 6 8 bmse001119 6 9 bmse001119 6 10 bmse001119 6 11 bmse001119 6 12 bmse001119 6 13 bmse001119 6 14 bmse001119 6 15 bmse001119 6 16 bmse001119 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 224825.93 'absolute height' bmse001119 6 2 146623.91 'absolute height' bmse001119 6 3 271661.61 'absolute height' bmse001119 6 4 144578.17 'absolute height' bmse001119 6 5 109952.89 'absolute height' bmse001119 6 6 116674.05 'absolute height' bmse001119 6 7 214032.75 'absolute height' bmse001119 6 8 1244620.96 'absolute height' bmse001119 6 9 328606.63 'absolute height' bmse001119 6 10 199346.27 'absolute height' bmse001119 6 11 1682832.55 'absolute height' bmse001119 6 12 420863.26 'absolute height' bmse001119 6 13 160711.14 'absolute height' bmse001119 6 14 292849.50 'absolute height' bmse001119 6 15 388902.42 'absolute height' bmse001119 6 16 343907.91 'absolute height' bmse001119 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 1 129.9513 bmse001119 6 1 2 5.3455 bmse001119 6 2 1 70.5399 bmse001119 6 2 2 5.2060 bmse001119 6 3 1 66.3345 bmse001119 6 3 2 3.8166 bmse001119 6 4 1 63.4308 bmse001119 6 4 2 3.9527 bmse001119 6 5 1 63.1304 bmse001119 6 5 2 4.1285 bmse001119 6 6 1 63.0303 bmse001119 6 6 2 4.4064 bmse001119 6 7 1 59.2255 bmse001119 6 7 2 4.3270 bmse001119 6 8 1 54.5195 bmse001119 6 8 2 3.3799 bmse001119 6 9 1 34.1889 bmse001119 6 9 2 2.2960 bmse001119 6 10 1 31.9438 bmse001119 6 10 2 1.2488 bmse001119 6 11 1 29.4422 bmse001119 6 11 2 1.2660 bmse001119 6 12 1 29.6346 bmse001119 6 12 2 1.3003 bmse001119 6 13 1 22.8353 bmse001119 6 13 2 1.2875 bmse001119 6 14 1 24.8238 bmse001119 6 14 2 1.5836 bmse001119 6 15 1 27.2613 bmse001119 6 15 2 2.0170 bmse001119 6 16 1 14.1759 bmse001119 6 16 2 0.8884 bmse001119 6 stop_ save_