data_bmse001107 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001107 _Entry.Title ; L-alpha-phosphatidylinositol ; _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/BMSE001107 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. . . bmse001107 2 Lawrence Clos L. J. II bmse001107 3 Christopher Stancic C. . . bmse001107 4 Mark Anderson M. E. . bmse001107 5 John Markley J. L. . bmse001107 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 bmse001107 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001107 spectral_peak_list 5 bmse001107 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 43 bmse001107 '1H chemical shifts' 73 bmse001107 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 . bmse001107 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001107 3 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001107 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001107 _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. bmse001107 1 2 Tanya Barrett T. . bmse001107 1 3 Dennis Benson D. A. bmse001107 1 4 Stephen Bryant S. H. bmse001107 1 5 Kathi Canese K. . bmse001107 1 6 Vyacheslav Chetvenin V. . bmse001107 1 7 Deanna Church D. M. bmse001107 1 8 Michael DiCuccio M. . bmse001107 1 9 Ron Edgar R. . bmse001107 1 10 Scott Federhen S. . bmse001107 1 11 Lewis Geer L. Y. bmse001107 1 13 Yuri Kapustin Y. . bmse001107 1 14 Oleg Khovayko O. . bmse001107 1 15 David Landsman D. . bmse001107 1 16 David Lipman D. J. bmse001107 1 17 Thomas Madden T. L. bmse001107 1 18 Donna Maglott D. R. bmse001107 1 19 James Ostell J. . bmse001107 1 20 Vadim Miller V. . bmse001107 1 21 Kim Pruitt K. D. bmse001107 1 22 Gregory Schuler G. D. bmse001107 1 23 Edwin Sequeira E. . bmse001107 1 24 Steven Sherry S. T. bmse001107 1 25 Karl Sirotkin K. . bmse001107 1 26 Alexandre Souvorov A. . bmse001107 1 27 Grigory Starchenko G. . bmse001107 1 28 Roman Tatusov R. L. bmse001107 1 29 Tatiana Tatusova T. A. bmse001107 1 30 Lukas Wagner L. . bmse001107 1 31 Eugene Yaschenko E. . bmse001107 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001107 _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 bmse001107 2 2 M Jofre M. F. . bmse001107 2 3 James Ellinger J. J. . bmse001107 2 4 William Westler W. M. . bmse001107 2 5 John Markley J. L. . bmse001107 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001107 _Assembly.ID 1 _Assembly.Name L-alpha-phosphatidylinositol _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 L-alpha-phosphatidylinositol 1 $entity_1 yes native no no bmse001107 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 BMET001107 P57 P bmse001107 1 2 1 1 1 1 BMET001107 O56 O bmse001107 1 3 1 1 1 1 BMET001107 O49 O bmse001107 1 4 1 1 1 1 BMET001107 O50 O bmse001107 1 5 1 1 1 1 BMET001107 O47 O bmse001107 1 6 1 1 1 1 BMET001107 O48 O bmse001107 1 7 1 1 1 1 BMET001107 O46 O bmse001107 1 8 1 1 1 1 BMET001107 O54 O bmse001107 1 9 1 1 1 1 BMET001107 O51 O bmse001107 1 10 1 1 1 1 BMET001107 O52 O bmse001107 1 11 1 1 1 1 BMET001107 O55 O bmse001107 1 12 1 1 1 1 BMET001107 O53 O bmse001107 1 13 1 1 1 1 BMET001107 O45 O bmse001107 1 14 1 1 1 1 BMET001107 O44 O bmse001107 1 15 1 1 1 1 BMET001107 C43 C bmse001107 1 16 1 1 1 1 BMET001107 C41 C bmse001107 1 17 1 1 1 1 BMET001107 C42 C bmse001107 1 18 1 1 1 1 BMET001107 C39 C bmse001107 1 19 1 1 1 1 BMET001107 C40 C bmse001107 1 20 1 1 1 1 BMET001107 C38 C bmse001107 1 21 1 1 1 1 BMET001107 C34 C bmse001107 1 22 1 1 1 1 BMET001107 C35 C bmse001107 1 23 1 1 1 1 BMET001107 C19 C bmse001107 1 24 1 1 1 1 BMET001107 C16 C bmse001107 1 25 1 1 1 1 BMET001107 C21 C bmse001107 1 26 1 1 1 1 BMET001107 C14 C bmse001107 1 27 1 1 1 1 BMET001107 C23 C bmse001107 1 28 1 1 1 1 BMET001107 C33 C bmse001107 1 29 1 1 1 1 BMET001107 C12 C bmse001107 1 30 1 1 1 1 BMET001107 C25 C bmse001107 1 31 1 1 1 1 BMET001107 C10 C bmse001107 1 32 1 1 1 1 BMET001107 C27 C bmse001107 1 33 1 1 1 1 BMET001107 C8 C bmse001107 1 34 1 1 1 1 BMET001107 C29 C bmse001107 1 35 1 1 1 1 BMET001107 C6 C bmse001107 1 36 1 1 1 1 BMET001107 C31 C bmse001107 1 37 1 1 1 1 BMET001107 C37 C bmse001107 1 38 1 1 1 1 BMET001107 C36 C bmse001107 1 39 1 1 1 1 BMET001107 C32 C bmse001107 1 40 1 1 1 1 BMET001107 C4 C bmse001107 1 41 1 1 1 1 BMET001107 C30 C bmse001107 1 42 1 1 1 1 BMET001107 C28 C bmse001107 1 43 1 1 1 1 BMET001107 C26 C bmse001107 1 44 1 1 1 1 BMET001107 C24 C bmse001107 1 45 1 1 1 1 BMET001107 C22 C bmse001107 1 46 1 1 1 1 BMET001107 C2 C bmse001107 1 47 1 1 1 1 BMET001107 C20 C bmse001107 1 48 1 1 1 1 BMET001107 C18 C bmse001107 1 49 1 1 1 1 BMET001107 C17 C bmse001107 1 50 1 1 1 1 BMET001107 C15 C bmse001107 1 51 1 1 1 1 BMET001107 C7 C bmse001107 1 52 1 1 1 1 BMET001107 C9 C bmse001107 1 53 1 1 1 1 BMET001107 C5 C bmse001107 1 54 1 1 1 1 BMET001107 C13 C bmse001107 1 55 1 1 1 1 BMET001107 C11 C bmse001107 1 56 1 1 1 1 BMET001107 C3 C bmse001107 1 57 1 1 1 1 BMET001107 C1 C bmse001107 1 58 1 1 1 1 BMET001107 H134 H bmse001107 1 59 1 1 1 1 BMET001107 H135 H bmse001107 1 60 1 1 1 1 BMET001107 H132 H bmse001107 1 61 1 1 1 1 BMET001107 H133 H bmse001107 1 62 1 1 1 1 BMET001107 H131 H bmse001107 1 63 1 1 1 1 BMET001107 H130 H bmse001107 1 64 1 1 1 1 BMET001107 H128 H bmse001107 1 65 1 1 1 1 BMET001107 H129 H bmse001107 1 66 1 1 1 1 BMET001107 H126 H bmse001107 1 67 1 1 1 1 BMET001107 H127 H bmse001107 1 68 1 1 1 1 BMET001107 H125 H bmse001107 1 69 1 1 1 1 BMET001107 H122 H bmse001107 1 70 1 1 1 1 BMET001107 H123 H bmse001107 1 71 1 1 1 1 BMET001107 H124 H bmse001107 1 72 1 1 1 1 BMET001107 H92 H bmse001107 1 73 1 1 1 1 BMET001107 H93 H bmse001107 1 74 1 1 1 1 BMET001107 H88 H bmse001107 1 75 1 1 1 1 BMET001107 H89 H bmse001107 1 76 1 1 1 1 BMET001107 H96 H bmse001107 1 77 1 1 1 1 BMET001107 H97 H bmse001107 1 78 1 1 1 1 BMET001107 H84 H bmse001107 1 79 1 1 1 1 BMET001107 H85 H bmse001107 1 80 1 1 1 1 BMET001107 H100 H bmse001107 1 81 1 1 1 1 BMET001107 H101 H bmse001107 1 82 1 1 1 1 BMET001107 H120 H bmse001107 1 83 1 1 1 1 BMET001107 H121 H bmse001107 1 84 1 1 1 1 BMET001107 H81 H bmse001107 1 85 1 1 1 1 BMET001107 H82 H bmse001107 1 86 1 1 1 1 BMET001107 H104 H bmse001107 1 87 1 1 1 1 BMET001107 H105 H bmse001107 1 88 1 1 1 1 BMET001107 H78 H bmse001107 1 89 1 1 1 1 BMET001107 H79 H bmse001107 1 90 1 1 1 1 BMET001107 H108 H bmse001107 1 91 1 1 1 1 BMET001107 H109 H bmse001107 1 92 1 1 1 1 BMET001107 H74 H bmse001107 1 93 1 1 1 1 BMET001107 H75 H bmse001107 1 94 1 1 1 1 BMET001107 H112 H bmse001107 1 95 1 1 1 1 BMET001107 H113 H bmse001107 1 96 1 1 1 1 BMET001107 H70 H bmse001107 1 97 1 1 1 1 BMET001107 H71 H bmse001107 1 98 1 1 1 1 BMET001107 H116 H bmse001107 1 99 1 1 1 1 BMET001107 H117 H bmse001107 1 100 1 1 1 1 BMET001107 H118 H bmse001107 1 101 1 1 1 1 BMET001107 H119 H bmse001107 1 102 1 1 1 1 BMET001107 H66 H bmse001107 1 103 1 1 1 1 BMET001107 H67 H bmse001107 1 104 1 1 1 1 BMET001107 H114 H bmse001107 1 105 1 1 1 1 BMET001107 H115 H bmse001107 1 106 1 1 1 1 BMET001107 H110 H bmse001107 1 107 1 1 1 1 BMET001107 H111 H bmse001107 1 108 1 1 1 1 BMET001107 H106 H bmse001107 1 109 1 1 1 1 BMET001107 H107 H bmse001107 1 110 1 1 1 1 BMET001107 H102 H bmse001107 1 111 1 1 1 1 BMET001107 H103 H bmse001107 1 112 1 1 1 1 BMET001107 H98 H bmse001107 1 113 1 1 1 1 BMET001107 H99 H bmse001107 1 114 1 1 1 1 BMET001107 H62 H bmse001107 1 115 1 1 1 1 BMET001107 H61 H bmse001107 1 116 1 1 1 1 BMET001107 H63 H bmse001107 1 117 1 1 1 1 BMET001107 H94 H bmse001107 1 118 1 1 1 1 BMET001107 H95 H bmse001107 1 119 1 1 1 1 BMET001107 H91 H bmse001107 1 120 1 1 1 1 BMET001107 H90 H bmse001107 1 121 1 1 1 1 BMET001107 H86 H bmse001107 1 122 1 1 1 1 BMET001107 H87 H bmse001107 1 123 1 1 1 1 BMET001107 H72 H bmse001107 1 124 1 1 1 1 BMET001107 H73 H bmse001107 1 125 1 1 1 1 BMET001107 H76 H bmse001107 1 126 1 1 1 1 BMET001107 H77 H bmse001107 1 127 1 1 1 1 BMET001107 H68 H bmse001107 1 128 1 1 1 1 BMET001107 H69 H bmse001107 1 129 1 1 1 1 BMET001107 H83 H bmse001107 1 130 1 1 1 1 BMET001107 H80 H bmse001107 1 131 1 1 1 1 BMET001107 H64 H bmse001107 1 132 1 1 1 1 BMET001107 H65 H bmse001107 1 133 1 1 1 1 BMET001107 H59 H bmse001107 1 134 1 1 1 1 BMET001107 H58 H bmse001107 1 135 1 1 1 1 BMET001107 H60 H bmse001107 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001107 _Entity.ID 1 _Entity.Name L-alpha-phosphatidylinositol _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 BMET001107 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 834.045380999998 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 BMET001107 $chem_comp_1 bmse001107 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 bmse001107 _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 bmse001107 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 bmse001107 _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' bmse001107 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 bmse001107 _Chem_comp.ID BMET001107 _Chem_comp.Provenance BMRB _Chem_comp.Name L-alpha-phosphatidylinositol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001107 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 135 _Chem_comp.Number_atoms_nh 57 _Chem_comp.InChI_code InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38-43,46-50H,3-10,12,14-16,19-34H2,1-2H3,(H,51,52)/p-1/b13-11-,18-17-/t35-,38-,39-,40+,41+,42+,43-/m0/s1 _Chem_comp.Formal_charge -1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C43H78O13P- _Chem_comp.Formula_weight 834.045380999998 _Chem_comp.Formula_mono_iso_wt_nat 833.518004186002 _Chem_comp.Formula_mono_iso_wt_13C 876.662262220001 _Chem_comp.Formula_mono_iso_wt_15N 833.518004186002 _Chem_comp.Formula_mono_iso_wt_13C_15N 876.662262220001 _Chem_comp.Image_file_name bmse001107.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001107.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 L-alpha-phosphatidylinositol name bmse001107 BMET001107 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 BSNJSZUDOMPYIR-QCSSKNIESA-M INCHI_KEY OpenBabel 2.3.2 bmse001107 BMET001107 BSNJSZUDOMPYIR-QCSSKNIESA-M INCHI_KEY PUBCHEM_IUPAC na bmse001107 BMET001107 BSNJSZUDOMPYIR-QCSSKNIESA-M INCHI_KEY RDKit 2015.09.2 bmse001107 BMET001107 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OC1C(O)C(O)C(O)[C@@H](O)C1O SMILES_ISOMERIC RDKit 2015.09.2 bmse001107 BMET001107 CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OC1C(O)C(O)C(O)C(O)C1O SMILES_CANONICAL RDKit 2015.09.2 bmse001107 BMET001107 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCC=CCCCCC SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001107 BMET001107 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OC1C([C@@H](C(C(C1O)O)O)O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001107 BMET001107 CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OC1C(O)C(O)C([C@H](C1O)O)O)[O-] SMILES OpenBabel 2.3.2 bmse001107 BMET001107 CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OC1C(O)C(O)C([C@H](C1O)O)O)[O-] SMILES_CANONICAL OpenBabel 2.3.2 bmse001107 BMET001107 ; InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38-43,46-50H,3-10,12,14-16,19-34H2,1-2H3,(H,51,52)/p-1/b13-11-,18-17-/t35?,38?,39-,40?,41?,42?,43?/m1/s1 ; INCHI OpenBabel 2.3.2 bmse001107 BMET001107 ; InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38-43,46-50H,3-10,12,14-16,19-34H2,1-2H3,(H,51,52)/p-1/b13-11-,18-17-/t35?,38?,39-,40?,41?,42?,43?/m1/s1 ; INCHI PUBCHEM_IUPAC na bmse001107 BMET001107 ; InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38-43,46-50H,3-10,12,14-16,19-34H2,1-2H3,(H,51,52)/p-1/b13-11-,18-17-/t35?,38?,39-,40?,41?,42?,43?/m1/s1 ; INCHI RDKit 2015.09.2 bmse001107 BMET001107 P(OC1C(O)C(O)C(O)C(O)C1O)(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCCC)([O-])=O SMILES RDKit 2015.09.2 bmse001107 BMET001107 InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38-43,46-50H,3-10,12,14-16,19-34H2,1-2H3,(H,51,52)/p-1/b13-11-,18-17-/t35-,38-,39-,40+,41+,42+,43-/m0/s1 INCHI ALATIS 1.0 bmse001107 BMET001107 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 '[3-(1-oxohexadecoxy)-2-[(9Z,12Z)-1-oxooctadeca-9,12-dienoxy]propyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate' PUBCHEM_IUPAC_CAS_NAME na na bmse001107 BMET001107 '[3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-propyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate' PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001107 BMET001107 '[3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-propyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate' PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001107 BMET001107 '[3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-propyl] [(5R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl] phosphate' PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001107 BMET001107 '[3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate' PUBCHEM_IUPAC_NAME na na bmse001107 BMET001107 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 P57 P N 0 no 5.135 -4.155 1 bmse001107 BMET001107 O56 O N 0 no 4.269 -4.655 2 bmse001107 BMET001107 O49 O N 0 no 2.5369 -5.655 3 bmse001107 BMET001107 O50 O N 0 no 6.001 -5.655 4 bmse001107 BMET001107 O47 O N 0 no 2.5369 -7.655 5 bmse001107 BMET001107 O48 O N 0 no 6.001 -7.655 6 bmse001107 BMET001107 O46 O N 0 no 4.269 -8.655 7 bmse001107 BMET001107 O54 O N 0 no 6.001 -3.655 8 bmse001107 BMET001107 O51 O N -1 no 4.635 -3.289 9 bmse001107 BMET001107 O52 O N 0 no 5.635 -5.021 10 bmse001107 BMET001107 O55 O N 0 no 6.8671 -1.155 11 bmse001107 BMET001107 O53 O N 0 no 8.5991 -2.155 12 bmse001107 BMET001107 O45 O N 0 no 8.5991 -1.155 13 bmse001107 BMET001107 O44 O N 0 no 9.4651 -3.655 14 bmse001107 BMET001107 C43 C N 0 no 4.269 -5.655 15 bmse001107 BMET001107 C41 C N 0 no 3.403 -6.155 16 bmse001107 BMET001107 C42 C N 0 no 5.135 -6.155 17 bmse001107 BMET001107 C39 C N 0 no 3.403 -7.155 18 bmse001107 BMET001107 C40 C R 0 no 5.135 -7.155 19 bmse001107 BMET001107 C38 C N 0 no 4.269 -7.655 20 bmse001107 BMET001107 C34 C N 0 no 6.001 -2.655 21 bmse001107 BMET001107 C35 C N 0 no 6.8671 -2.155 22 bmse001107 BMET001107 C19 C N 0 no 15.5273 -2.155 23 bmse001107 BMET001107 C16 C N 0 no 16.3933 -2.655 24 bmse001107 BMET001107 C21 C N 0 no 14.6613 -2.655 25 bmse001107 BMET001107 C14 C N 0 no 17.2594 -2.155 26 bmse001107 BMET001107 C23 C N 0 no 13.7953 -2.155 27 bmse001107 BMET001107 C33 C N 0 no 7.7331 -2.655 28 bmse001107 BMET001107 C12 C N 0 no 18.1254 -2.655 29 bmse001107 BMET001107 C25 C N 0 no 12.9292 -2.655 30 bmse001107 BMET001107 C10 C N 0 no 18.9914 -2.155 31 bmse001107 BMET001107 C27 C N 0 no 12.0632 -2.155 32 bmse001107 BMET001107 C8 C N 0 no 19.8574 -2.655 33 bmse001107 BMET001107 C29 C N 0 no 11.1972 -2.655 34 bmse001107 BMET001107 C6 C N 0 no 20.7235 -2.155 35 bmse001107 BMET001107 C31 C N 0 no 10.3312 -2.155 36 bmse001107 BMET001107 C37 C N 0 no 7.7331 -0.655 37 bmse001107 BMET001107 C36 C N 0 no 9.4651 -2.655 38 bmse001107 BMET001107 C32 C N 0 no 7.7331 0.345 39 bmse001107 BMET001107 C4 C N 0 no 21.5895 -2.655 40 bmse001107 BMET001107 C30 C N 0 no 8.5991 0.845 41 bmse001107 BMET001107 C28 C N 0 no 8.5991 1.845 42 bmse001107 BMET001107 C26 C N 0 no 9.4651 2.345 43 bmse001107 BMET001107 C24 C N 0 no 9.4651 3.345 44 bmse001107 BMET001107 C22 C N 0 no 10.3312 3.845 45 bmse001107 BMET001107 C2 C N 0 no 22.4555 -2.155 46 bmse001107 BMET001107 C20 C N 0 no 10.3312 4.845 47 bmse001107 BMET001107 C18 C N 0 no 11.1972 5.345 48 bmse001107 BMET001107 C17 C N 0 no 11.1972 6.345 49 bmse001107 BMET001107 C15 C N 0 no 10.3312 6.845 50 bmse001107 BMET001107 C7 C N 0 no 7.7331 8.345 51 bmse001107 BMET001107 C9 C N 0 no 8.5991 7.845 52 bmse001107 BMET001107 C5 C N 0 no 6.8671 7.845 53 bmse001107 BMET001107 C13 C N 0 no 10.3312 7.845 54 bmse001107 BMET001107 C11 C N 0 no 9.4651 8.345 55 bmse001107 BMET001107 C3 C N 0 no 6.001 8.345 56 bmse001107 BMET001107 C1 C N 0 no 5.135 7.845 57 bmse001107 BMET001107 H134 H N 0 no 4.8059 -5.345 58 bmse001107 BMET001107 H135 H N 0 no 3.403 -5.535 59 bmse001107 BMET001107 H132 H N 0 no 5.135 -5.535 60 bmse001107 BMET001107 H133 H N 0 no 3.403 -7.775 61 bmse001107 BMET001107 H131 H N 0 no 5.135 -7.775 62 bmse001107 BMET001107 H130 H N 0 no 4.8059 -7.965 63 bmse001107 BMET001107 H128 H N 0 no 2.0 -5.965 64 bmse001107 BMET001107 H129 H N 0 no 6.538 -5.965 65 bmse001107 BMET001107 H126 H N 0 no 2.5369 -8.275 66 bmse001107 BMET001107 H127 H N 0 no 6.001 -8.275 67 bmse001107 BMET001107 H125 H N 0 no 3.732 -8.965 68 bmse001107 BMET001107 H122 H N 0 no 5.789 -2.0724 69 bmse001107 BMET001107 H123 H N 0 no 5.3905 -2.7627 70 bmse001107 BMET001107 H124 H N 0 no 6.3301 -1.845 71 bmse001107 BMET001107 H92 H N 0 no 15.9258 -1.68 72 bmse001107 BMET001107 H93 H N 0 no 15.1288 -1.68 73 bmse001107 BMET001107 H88 H N 0 no 15.9948 -3.13 74 bmse001107 BMET001107 H89 H N 0 no 16.7919 -3.13 75 bmse001107 BMET001107 H96 H N 0 no 14.2628 -3.13 76 bmse001107 BMET001107 H97 H N 0 no 15.0598 -3.13 77 bmse001107 BMET001107 H84 H N 0 no 17.6579 -1.68 78 bmse001107 BMET001107 H85 H N 0 no 16.8608 -1.68 79 bmse001107 BMET001107 H100 H N 0 no 14.1938 -1.68 80 bmse001107 BMET001107 H101 H N 0 no 13.3967 -1.68 81 bmse001107 BMET001107 H120 H N 0 no 7.3346 -3.13 82 bmse001107 BMET001107 H121 H N 0 no 8.1316 -3.13 83 bmse001107 BMET001107 H81 H N 0 no 17.7269 -3.13 84 bmse001107 BMET001107 H82 H N 0 no 18.5239 -3.13 85 bmse001107 BMET001107 H104 H N 0 no 12.5307 -3.13 86 bmse001107 BMET001107 H105 H N 0 no 13.3278 -3.13 87 bmse001107 BMET001107 H78 H N 0 no 19.3899 -1.68 88 bmse001107 BMET001107 H79 H N 0 no 18.5929 -1.68 89 bmse001107 BMET001107 H108 H N 0 no 12.4617 -1.68 90 bmse001107 BMET001107 H109 H N 0 no 11.6647 -1.68 91 bmse001107 BMET001107 H74 H N 0 no 19.4589 -3.13 92 bmse001107 BMET001107 H75 H N 0 no 20.256 -3.13 93 bmse001107 BMET001107 H112 H N 0 no 10.7987 -3.13 94 bmse001107 BMET001107 H113 H N 0 no 11.5957 -3.13 95 bmse001107 BMET001107 H70 H N 0 no 21.122 -1.68 96 bmse001107 BMET001107 H71 H N 0 no 20.3249 -1.68 97 bmse001107 BMET001107 H116 H N 0 no 10.7297 -1.68 98 bmse001107 BMET001107 H117 H N 0 no 9.9326 -1.68 99 bmse001107 BMET001107 H118 H N 0 no 7.521 0.9276 100 bmse001107 BMET001107 H119 H N 0 no 7.1225 0.2373 101 bmse001107 BMET001107 H66 H N 0 no 21.191 -3.13 102 bmse001107 BMET001107 H67 H N 0 no 21.988 -3.13 103 bmse001107 BMET001107 H114 H N 0 no 8.8112 0.2624 104 bmse001107 BMET001107 H115 H N 0 no 9.2097 0.9527 105 bmse001107 BMET001107 H110 H N 0 no 8.3871 2.4276 106 bmse001107 BMET001107 H111 H N 0 no 7.9885 1.7373 107 bmse001107 BMET001107 H106 H N 0 no 9.6772 1.7624 108 bmse001107 BMET001107 H107 H N 0 no 10.0757 2.4527 109 bmse001107 BMET001107 H102 H N 0 no 9.2531 3.9276 110 bmse001107 BMET001107 H103 H N 0 no 8.8546 3.2373 111 bmse001107 BMET001107 H98 H N 0 no 10.5432 3.2624 112 bmse001107 BMET001107 H99 H N 0 no 10.9417 3.9527 113 bmse001107 BMET001107 H62 H N 0 no 22.7655 -2.6919 114 bmse001107 BMET001107 H61 H N 0 no 22.9925 -1.845 115 bmse001107 BMET001107 H63 H N 0 no 22.1455 -1.6181 116 bmse001107 BMET001107 H94 H N 0 no 10.1191 5.4276 117 bmse001107 BMET001107 H95 H N 0 no 9.7206 4.7373 118 bmse001107 BMET001107 H91 H N 0 no 11.7341 5.035 119 bmse001107 BMET001107 H90 H N 0 no 11.7341 6.655 120 bmse001107 BMET001107 H86 H N 0 no 9.7206 6.9527 121 bmse001107 BMET001107 H87 H N 0 no 10.1191 6.2624 122 bmse001107 BMET001107 H72 H N 0 no 8.1316 8.82 123 bmse001107 BMET001107 H73 H N 0 no 7.3346 8.82 124 bmse001107 BMET001107 H76 H N 0 no 8.2006 7.37 125 bmse001107 BMET001107 H77 H N 0 no 8.9976 7.37 126 bmse001107 BMET001107 H68 H N 0 no 6.4685 7.37 127 bmse001107 BMET001107 H69 H N 0 no 7.2656 7.37 128 bmse001107 BMET001107 H83 H N 0 no 10.8681 8.155 129 bmse001107 BMET001107 H80 H N 0 no 9.4651 8.965 130 bmse001107 BMET001107 H64 H N 0 no 6.3996 8.82 131 bmse001107 BMET001107 H65 H N 0 no 5.6025 8.82 132 bmse001107 BMET001107 H59 H N 0 no 4.825 8.3819 133 bmse001107 BMET001107 H58 H N 0 no 4.5981 7.535 134 bmse001107 BMET001107 H60 H N 0 no 5.445 7.3081 135 bmse001107 BMET001107 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 P57 O56 no N 1 bmse001107 BMET001107 2 covalent SING P57 O54 no N 2 bmse001107 BMET001107 3 covalent SING P57 O51 no N 3 bmse001107 BMET001107 4 covalent DOUB P57 O52 no N 4 bmse001107 BMET001107 5 covalent SING O56 C43 no N 5 bmse001107 BMET001107 6 covalent SING O49 C41 no N 6 bmse001107 BMET001107 7 covalent SING O49 H128 no N 7 bmse001107 BMET001107 8 covalent SING O50 C42 no N 8 bmse001107 BMET001107 9 covalent SING O50 H129 no N 9 bmse001107 BMET001107 10 covalent SING O47 C39 no N 10 bmse001107 BMET001107 11 covalent SING O47 H126 no N 11 bmse001107 BMET001107 12 covalent SING C40 O48 no N 12 bmse001107 BMET001107 13 covalent SING O48 H127 no N 13 bmse001107 BMET001107 14 covalent SING O46 C38 no N 14 bmse001107 BMET001107 15 covalent SING O46 H125 no N 15 bmse001107 BMET001107 16 covalent SING O54 C34 no N 16 bmse001107 BMET001107 17 covalent SING O55 C35 no N 17 bmse001107 BMET001107 18 ester SING O55 C37 no N 18 bmse001107 BMET001107 19 covalent SING O53 C33 no N 19 bmse001107 BMET001107 20 ester SING O53 C36 no N 20 bmse001107 BMET001107 21 carbonyl DOUB O45 C37 no N 21 bmse001107 BMET001107 22 carbonyl DOUB O44 C36 no N 22 bmse001107 BMET001107 23 covalent SING C43 C41 no N 23 bmse001107 BMET001107 24 covalent SING C43 C42 no N 24 bmse001107 BMET001107 25 covalent SING C43 H134 no N 25 bmse001107 BMET001107 26 covalent SING C41 C39 no N 26 bmse001107 BMET001107 27 covalent SING C41 H135 no N 27 bmse001107 BMET001107 28 covalent SING C42 C40 no N 28 bmse001107 BMET001107 29 covalent SING C42 H132 no N 29 bmse001107 BMET001107 30 covalent SING C39 C38 no N 30 bmse001107 BMET001107 31 covalent SING C39 H133 no N 31 bmse001107 BMET001107 32 covalent SING C40 C38 no N 32 bmse001107 BMET001107 33 covalent SING C40 H131 no N 33 bmse001107 BMET001107 34 covalent SING C38 H130 no N 34 bmse001107 BMET001107 35 covalent SING C34 C35 no N 35 bmse001107 BMET001107 36 covalent SING C34 H122 no N 36 bmse001107 BMET001107 37 covalent SING C34 H123 no N 37 bmse001107 BMET001107 38 covalent SING C35 C33 no N 38 bmse001107 BMET001107 39 covalent SING C35 H124 no N 39 bmse001107 BMET001107 40 covalent SING C19 C16 no N 40 bmse001107 BMET001107 41 covalent SING C19 C21 no N 41 bmse001107 BMET001107 42 covalent SING C19 H92 no N 42 bmse001107 BMET001107 43 covalent SING C19 H93 no N 43 bmse001107 BMET001107 44 covalent SING C16 C14 no N 44 bmse001107 BMET001107 45 covalent SING C16 H88 no N 45 bmse001107 BMET001107 46 covalent SING C16 H89 no N 46 bmse001107 BMET001107 47 covalent SING C21 C23 no N 47 bmse001107 BMET001107 48 covalent SING C21 H96 no N 48 bmse001107 BMET001107 49 covalent SING C21 H97 no N 49 bmse001107 BMET001107 50 covalent SING C14 C12 no N 50 bmse001107 BMET001107 51 covalent SING C14 H84 no N 51 bmse001107 BMET001107 52 covalent SING C14 H85 no N 52 bmse001107 BMET001107 53 covalent SING C23 C25 no N 53 bmse001107 BMET001107 54 covalent SING C23 H100 no N 54 bmse001107 BMET001107 55 covalent SING C23 H101 no N 55 bmse001107 BMET001107 56 covalent SING C33 H120 no N 56 bmse001107 BMET001107 57 covalent SING C33 H121 no N 57 bmse001107 BMET001107 58 covalent SING C12 C10 no N 58 bmse001107 BMET001107 59 covalent SING C12 H81 no N 59 bmse001107 BMET001107 60 covalent SING C12 H82 no N 60 bmse001107 BMET001107 61 covalent SING C25 C27 no N 61 bmse001107 BMET001107 62 covalent SING C25 H104 no N 62 bmse001107 BMET001107 63 covalent SING C25 H105 no N 63 bmse001107 BMET001107 64 covalent SING C10 C8 no N 64 bmse001107 BMET001107 65 covalent SING C10 H78 no N 65 bmse001107 BMET001107 66 covalent SING C10 H79 no N 66 bmse001107 BMET001107 67 covalent SING C27 C29 no N 67 bmse001107 BMET001107 68 covalent SING C27 H108 no N 68 bmse001107 BMET001107 69 covalent SING C27 H109 no N 69 bmse001107 BMET001107 70 covalent SING C8 C6 no N 70 bmse001107 BMET001107 71 covalent SING C8 H74 no N 71 bmse001107 BMET001107 72 covalent SING C8 H75 no N 72 bmse001107 BMET001107 73 covalent SING C29 C31 no N 73 bmse001107 BMET001107 74 covalent SING C29 H112 no N 74 bmse001107 BMET001107 75 covalent SING C29 H113 no N 75 bmse001107 BMET001107 76 covalent SING C6 C4 no N 76 bmse001107 BMET001107 77 covalent SING C6 H70 no N 77 bmse001107 BMET001107 78 covalent SING C6 H71 no N 78 bmse001107 BMET001107 79 covalent SING C31 C36 no N 79 bmse001107 BMET001107 80 covalent SING C31 H116 no N 80 bmse001107 BMET001107 81 covalent SING C31 H117 no N 81 bmse001107 BMET001107 82 covalent SING C37 C32 no N 82 bmse001107 BMET001107 83 covalent SING C32 C30 no N 83 bmse001107 BMET001107 84 covalent SING C32 H118 no N 84 bmse001107 BMET001107 85 covalent SING C32 H119 no N 85 bmse001107 BMET001107 86 covalent SING C4 C2 no N 86 bmse001107 BMET001107 87 covalent SING C4 H66 no N 87 bmse001107 BMET001107 88 covalent SING C4 H67 no N 88 bmse001107 BMET001107 89 covalent SING C30 C28 no N 89 bmse001107 BMET001107 90 covalent SING C30 H114 no N 90 bmse001107 BMET001107 91 covalent SING C30 H115 no N 91 bmse001107 BMET001107 92 covalent SING C28 C26 no N 92 bmse001107 BMET001107 93 covalent SING C28 H110 no N 93 bmse001107 BMET001107 94 covalent SING C28 H111 no N 94 bmse001107 BMET001107 95 covalent SING C26 C24 no N 95 bmse001107 BMET001107 96 covalent SING C26 H106 no N 96 bmse001107 BMET001107 97 covalent SING C26 H107 no N 97 bmse001107 BMET001107 98 covalent SING C24 C22 no N 98 bmse001107 BMET001107 99 covalent SING C24 H102 no N 99 bmse001107 BMET001107 100 covalent SING C24 H103 no N 100 bmse001107 BMET001107 101 covalent SING C22 C20 no N 101 bmse001107 BMET001107 102 covalent SING C22 H98 no N 102 bmse001107 BMET001107 103 covalent SING C22 H99 no N 103 bmse001107 BMET001107 104 covalent SING C2 H62 no N 104 bmse001107 BMET001107 105 covalent SING C2 H61 no N 105 bmse001107 BMET001107 106 covalent SING C2 H63 no N 106 bmse001107 BMET001107 107 covalent SING C20 C18 no N 107 bmse001107 BMET001107 108 covalent SING C20 H94 no N 108 bmse001107 BMET001107 109 covalent SING C20 H95 no N 109 bmse001107 BMET001107 110 covalent DOUB C18 C17 no Z 110 bmse001107 BMET001107 111 covalent SING C18 H91 no N 111 bmse001107 BMET001107 112 covalent SING C17 C15 no N 112 bmse001107 BMET001107 113 covalent SING C17 H90 no N 113 bmse001107 BMET001107 114 covalent SING C15 C13 no N 114 bmse001107 BMET001107 115 covalent SING C15 H86 no N 115 bmse001107 BMET001107 116 covalent SING C15 H87 no N 116 bmse001107 BMET001107 117 covalent SING C7 C9 no N 117 bmse001107 BMET001107 118 covalent SING C7 C5 no N 118 bmse001107 BMET001107 119 covalent SING C7 H72 no N 119 bmse001107 BMET001107 120 covalent SING C7 H73 no N 120 bmse001107 BMET001107 121 covalent SING C9 C11 no N 121 bmse001107 BMET001107 122 covalent SING C9 H76 no N 122 bmse001107 BMET001107 123 covalent SING C9 H77 no N 123 bmse001107 BMET001107 124 covalent SING C5 C3 no N 124 bmse001107 BMET001107 125 covalent SING C5 H68 no N 125 bmse001107 BMET001107 126 covalent SING C5 H69 no N 126 bmse001107 BMET001107 127 covalent DOUB C13 C11 no Z 127 bmse001107 BMET001107 128 covalent SING C13 H83 no N 128 bmse001107 BMET001107 129 covalent SING C11 H80 no N 129 bmse001107 BMET001107 130 covalent SING C3 C1 no N 130 bmse001107 BMET001107 131 covalent SING C3 H64 no N 131 bmse001107 BMET001107 132 covalent SING C3 H65 no N 132 bmse001107 BMET001107 133 covalent SING C1 H59 no N 133 bmse001107 BMET001107 134 covalent SING C1 H58 no N 134 bmse001107 BMET001107 135 covalent SING C1 H60 no N 135 bmse001107 BMET001107 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_ID _Chem_comp_db_link.Comp_ID yes MMCD cq_18525 . bmse001107 BMET001107 yes PubChem 25244954 cid bmse001107 BMET001107 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 bmse001107 BMET001107 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001107 _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 L-alpha-phosphatidylinositol 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM 'Avanti Polar Lipids, Inc.' L-alpha-phosphatidylinositol 840044 bmse001107 1 2 Chloroform-d . . . . . solvent 65.0 % . . . bmse001107 1 3 Methanol-d4 . . . . . solvent 35.0 % . . . bmse001107 1 4 TMS . . . . . reference 0.05 % . . . bmse001107 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 bmse001107 _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 bmse001107 1 temperature 298 0.1 K bmse001107 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001107 _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 bmse001107 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001107 1 'data analysis' bmse001107 1 'peak picking' bmse001107 1 processing bmse001107 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001107 _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/ bmse001107 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001107 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001107 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 bmse001107 _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 bmse001107 _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 bmse001107 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001107 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001107 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001107 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001107 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001107 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001107 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001107 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001107 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001107 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' bmse001107 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001107 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001107 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001107 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001107 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001107 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001107 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001107 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001107 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001107 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001107 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001107 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001107 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001107 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001107 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001107 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001107 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001107 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001107 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001107 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001107 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001107 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001107 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001107 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 bmse001107 _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 bmse001107 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001107 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 bmse001107 _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 bmse001107 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001107 1 3 '1D 13C' 1 $sample_1 bmse001107 1 4 '1D DEPT90' 1 $sample_1 bmse001107 1 5 '1D DEPT135' 1 $sample_1 bmse001107 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001107 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001107 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001107 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001107 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 bmse001107 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 15 1 1 1 BMET001107 C43 C 13 71.4382 4 bmse001107 1 2 16 1 1 1 BMET001107 C41 C 13 71.792 4 bmse001107 1 3 17 1 1 1 BMET001107 C42 C 13 71.8646 4 bmse001107 1 4 18 1 1 1 BMET001107 C39 C 13 72.6059 4 bmse001107 1 5 19 1 1 1 BMET001107 C40 C 13 74.5196 4 bmse001107 1 6 20 1 1 1 BMET001107 C38 C 13 76.6776 4 bmse001107 1 7 21 1 1 1 BMET001107 C34 C 13 64.0055 1 bmse001107 1 8 22 1 1 1 BMET001107 C35 C 13 70.6157 1 bmse001107 1 9 23 1 1 1 BMET001107 C19 C 13 29.4137 4 bmse001107 1 10 24 1 1 1 BMET001107 C16 C 13 29.713 4 bmse001107 1 11 25 1 1 1 BMET001107 C21 C 13 29.4137 4 bmse001107 1 12 26 1 1 1 BMET001107 C14 C 13 29.4137 4 bmse001107 1 13 27 1 1 1 BMET001107 C23 C 13 29.4137 4 bmse001107 1 14 28 1 1 1 BMET001107 C33 C 13 63.0435 1 bmse001107 1 15 29 1 1 1 BMET001107 C12 C 13 29.4137 4 bmse001107 1 16 30 1 1 1 BMET001107 C25 C 13 29.4137 4 bmse001107 1 17 31 1 1 1 BMET001107 C10 C 13 29.4137 4 bmse001107 1 18 32 1 1 1 BMET001107 C27 C 13 29.4137 4 bmse001107 1 19 33 1 1 1 BMET001107 C8 C 13 29.4137 4 bmse001107 1 20 34 1 1 1 BMET001107 C29 C 13 24.9247 1 bmse001107 1 21 35 1 1 1 BMET001107 C6 C 13 32.0644 1 bmse001107 1 22 36 1 1 1 BMET001107 C31 C 13 34.202 1 bmse001107 1 23 37 1 1 1 BMET001107 C37 C 13 173.9837 4 bmse001107 1 24 38 1 1 1 BMET001107 C36 C 13 174.3369 4 bmse001107 1 25 39 1 1 1 BMET001107 C32 C 13 34.202 1 bmse001107 1 26 40 1 1 1 BMET001107 C4 C 13 22.7016 1 bmse001107 1 27 41 1 1 1 BMET001107 C30 C 13 24.9247 1 bmse001107 1 28 42 1 1 1 BMET001107 C28 C 13 29.4137 4 bmse001107 1 29 43 1 1 1 BMET001107 C26 C 13 29.4137 4 bmse001107 1 30 44 1 1 1 BMET001107 C24 C 13 29.4137 4 bmse001107 1 31 45 1 1 1 BMET001107 C22 C 13 29.4137 4 bmse001107 1 32 46 1 1 1 BMET001107 C2 C 13 14.1511 1 bmse001107 1 33 47 1 1 1 BMET001107 C20 C 13 27.4471 1 bmse001107 1 34 48 1 1 1 BMET001107 C18 C 13 130.1383 1 bmse001107 1 35 49 1 1 1 BMET001107 C17 C 13 128.1233 1 bmse001107 1 36 50 1 1 1 BMET001107 C15 C 13 25.7798 1 bmse001107 1 37 51 1 1 1 BMET001107 C7 C 13 29.4137 4 bmse001107 1 38 52 1 1 1 BMET001107 C9 C 13 27.4471 1 bmse001107 1 39 53 1 1 1 BMET001107 C5 C 13 32.0644 1 bmse001107 1 40 54 1 1 1 BMET001107 C13 C 13 128.1233 1 bmse001107 1 41 55 1 1 1 BMET001107 C11 C 13 130.1383 1 bmse001107 1 42 56 1 1 1 BMET001107 C3 C 13 22.7016 1 bmse001107 1 43 57 1 1 1 BMET001107 C1 C 13 14.1511 1 bmse001107 1 44 58 1 1 1 BMET001107 H134 H 1 3.2921 4 bmse001107 1 45 59 1 1 1 BMET001107 H135 H 1 3.4805 4 bmse001107 1 46 60 1 1 1 BMET001107 H132 H 1 3.6816 4 bmse001107 1 47 61 1 1 1 BMET001107 H133 H 1 3.8072 4 bmse001107 1 48 62 1 1 1 BMET001107 H131 H 1 3.9203 4 bmse001107 1 49 63 1 1 1 BMET001107 H130 H 1 4.1926 4 bmse001107 1 50 69 1 1 1 BMET001107 H122 H 1 4.046 1 bmse001107 1 51 70 1 1 1 BMET001107 H123 H 1 4.046 1 bmse001107 1 52 71 1 1 1 BMET001107 H124 H 1 5.2744 1 bmse001107 1 53 72 1 1 1 BMET001107 H92 H 1 1.2635 4 bmse001107 1 54 73 1 1 1 BMET001107 H93 H 1 1.2635 4 bmse001107 1 55 74 1 1 1 BMET001107 H88 H 1 1.2635 4 bmse001107 1 56 75 1 1 1 BMET001107 H89 H 1 1.2635 4 bmse001107 1 57 76 1 1 1 BMET001107 H96 H 1 1.2635 4 bmse001107 1 58 77 1 1 1 BMET001107 H97 H 1 1.2635 4 bmse001107 1 59 78 1 1 1 BMET001107 H84 H 1 1.2635 4 bmse001107 1 60 79 1 1 1 BMET001107 H85 H 1 1.2635 4 bmse001107 1 61 80 1 1 1 BMET001107 H100 H 1 1.2635 4 bmse001107 1 62 81 1 1 1 BMET001107 H101 H 1 1.2635 4 bmse001107 1 63 82 1 1 1 BMET001107 H120 H 1 4.1926 2 bmse001107 1 64 83 1 1 1 BMET001107 H121 H 1 4.4522 2 bmse001107 1 65 84 1 1 1 BMET001107 H81 H 1 1.2635 4 bmse001107 1 66 85 1 1 1 BMET001107 H82 H 1 1.2635 4 bmse001107 1 67 86 1 1 1 BMET001107 H104 H 1 1.2635 4 bmse001107 1 68 87 1 1 1 BMET001107 H105 H 1 1.2635 4 bmse001107 1 69 88 1 1 1 BMET001107 H78 H 1 1.2635 4 bmse001107 1 70 89 1 1 1 BMET001107 H79 H 1 1.2635 4 bmse001107 1 71 90 1 1 1 BMET001107 H108 H 1 1.2635 4 bmse001107 1 72 91 1 1 1 BMET001107 H109 H 1 1.2635 4 bmse001107 1 73 92 1 1 1 BMET001107 H74 H 1 1.2635 4 bmse001107 1 74 93 1 1 1 BMET001107 H75 H 1 1.2635 4 bmse001107 1 75 94 1 1 1 BMET001107 H112 H 1 1.6001 1 bmse001107 1 76 95 1 1 1 BMET001107 H113 H 1 1.6001 1 bmse001107 1 77 96 1 1 1 BMET001107 H70 H 1 1.2718 1 bmse001107 1 78 97 1 1 1 BMET001107 H71 H 1 1.2718 1 bmse001107 1 79 98 1 1 1 BMET001107 H116 H 1 2.3274 1 bmse001107 1 80 99 1 1 1 BMET001107 H117 H 1 2.3274 1 bmse001107 1 81 100 1 1 1 BMET001107 H118 H 1 2.3274 1 bmse001107 1 82 101 1 1 1 BMET001107 H119 H 1 2.3274 1 bmse001107 1 83 102 1 1 1 BMET001107 H66 H 1 1.3175 1 bmse001107 1 84 103 1 1 1 BMET001107 H67 H 1 1.3175 1 bmse001107 1 85 104 1 1 1 BMET001107 H114 H 1 1.6001 1 bmse001107 1 86 105 1 1 1 BMET001107 H115 H 1 1.6001 1 bmse001107 1 87 106 1 1 1 BMET001107 H110 H 1 1.2635 4 bmse001107 1 88 107 1 1 1 BMET001107 H111 H 1 1.3092 4 bmse001107 1 89 108 1 1 1 BMET001107 H106 H 1 1.2635 4 bmse001107 1 90 109 1 1 1 BMET001107 H107 H 1 1.2635 4 bmse001107 1 91 110 1 1 1 BMET001107 H102 H 1 1.2635 4 bmse001107 1 92 111 1 1 1 BMET001107 H103 H 1 1.2635 4 bmse001107 1 93 112 1 1 1 BMET001107 H98 H 1 1.2635 4 bmse001107 1 94 113 1 1 1 BMET001107 H99 H 1 1.2635 4 bmse001107 1 95 114 1 1 1 BMET001107 H62 H 1 1.2635 4 bmse001107 1 96 115 1 1 1 BMET001107 H61 H 1 1.2635 4 bmse001107 1 97 116 1 1 1 BMET001107 H63 H 1 1.2635 4 bmse001107 1 98 117 1 1 1 BMET001107 H94 H 1 2.0573 1 bmse001107 1 99 118 1 1 1 BMET001107 H95 H 1 2.0573 1 bmse001107 1 100 119 1 1 1 BMET001107 H91 H 1 5.3597 1 bmse001107 1 101 120 1 1 1 BMET001107 H90 H 1 5.3283 1 bmse001107 1 102 121 1 1 1 BMET001107 H86 H 1 2.7805 1 bmse001107 1 103 122 1 1 1 BMET001107 H87 H 1 2.7805 1 bmse001107 1 104 123 1 1 1 BMET001107 H72 H 1 1.2635 4 bmse001107 1 105 124 1 1 1 BMET001107 H73 H 1 1.2635 4 bmse001107 1 106 125 1 1 1 BMET001107 H76 H 1 2.0573 1 bmse001107 1 107 126 1 1 1 BMET001107 H77 H 1 2.0573 1 bmse001107 1 108 127 1 1 1 BMET001107 H68 H 1 1.2718 1 bmse001107 1 109 128 1 1 1 BMET001107 H69 H 1 1.2718 1 bmse001107 1 110 129 1 1 1 BMET001107 H83 H 1 5.3283 1 bmse001107 1 111 130 1 1 1 BMET001107 H80 H 1 5.3597 1 bmse001107 1 112 131 1 1 1 BMET001107 H64 H 1 1.3175 1 bmse001107 1 113 132 1 1 1 BMET001107 H65 H 1 1.3175 1 bmse001107 1 114 133 1 1 1 BMET001107 H59 H 1 0.8936 1 bmse001107 1 115 134 1 1 1 BMET001107 H58 H 1 0.8936 1 bmse001107 1 116 135 1 1 1 BMET001107 H60 H 1 0.8936 1 bmse001107 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 bmse001107 1 1 2 bmse001107 1 1 3 bmse001107 1 1 4 bmse001107 1 1 5 bmse001107 1 1 6 bmse001107 1 2 9 bmse001107 1 2 10 bmse001107 1 2 11 bmse001107 1 2 12 bmse001107 1 2 13 bmse001107 1 2 15 bmse001107 1 2 16 bmse001107 1 2 17 bmse001107 1 2 18 bmse001107 1 2 19 bmse001107 1 2 28 bmse001107 1 2 29 bmse001107 1 2 30 bmse001107 1 2 31 bmse001107 1 2 37 bmse001107 1 3 23 bmse001107 1 3 24 bmse001107 1 4 44 bmse001107 1 4 45 bmse001107 1 4 46 bmse001107 1 4 47 bmse001107 1 4 48 bmse001107 1 4 49 bmse001107 1 5 53 bmse001107 1 5 54 bmse001107 1 5 55 bmse001107 1 5 56 bmse001107 1 5 57 bmse001107 1 5 58 bmse001107 1 5 59 bmse001107 1 5 60 bmse001107 1 5 61 bmse001107 1 5 62 bmse001107 1 5 65 bmse001107 1 5 66 bmse001107 1 5 67 bmse001107 1 5 68 bmse001107 1 5 69 bmse001107 1 5 70 bmse001107 1 5 71 bmse001107 1 5 72 bmse001107 1 5 73 bmse001107 1 5 74 bmse001107 1 5 87 bmse001107 1 5 88 bmse001107 1 5 89 bmse001107 1 5 90 bmse001107 1 5 91 bmse001107 1 5 92 bmse001107 1 5 93 bmse001107 1 5 94 bmse001107 1 5 95 bmse001107 1 5 96 bmse001107 1 5 97 bmse001107 1 5 104 bmse001107 1 5 105 bmse001107 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 bmse001107 _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 bmse001107 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 bmse001107 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001107 1 2 bmse001107 1 3 bmse001107 1 4 bmse001107 1 5 bmse001107 1 6 bmse001107 1 7 bmse001107 1 8 bmse001107 1 9 bmse001107 1 10 bmse001107 1 11 bmse001107 1 12 bmse001107 1 13 bmse001107 1 14 bmse001107 1 15 bmse001107 1 16 bmse001107 1 17 bmse001107 1 18 bmse001107 1 19 bmse001107 1 20 bmse001107 1 21 bmse001107 1 22 bmse001107 1 23 bmse001107 1 24 bmse001107 1 25 bmse001107 1 26 bmse001107 1 27 bmse001107 1 28 bmse001107 1 29 bmse001107 1 30 bmse001107 1 31 bmse001107 1 32 bmse001107 1 33 bmse001107 1 34 bmse001107 1 35 bmse001107 1 36 bmse001107 1 37 bmse001107 1 38 bmse001107 1 39 bmse001107 1 40 bmse001107 1 41 bmse001107 1 42 bmse001107 1 43 bmse001107 1 44 bmse001107 1 45 bmse001107 1 46 bmse001107 1 47 bmse001107 1 48 bmse001107 1 49 bmse001107 1 50 bmse001107 1 51 bmse001107 1 52 bmse001107 1 53 bmse001107 1 54 bmse001107 1 55 bmse001107 1 56 bmse001107 1 57 bmse001107 1 58 bmse001107 1 59 bmse001107 1 60 bmse001107 1 61 bmse001107 1 62 bmse001107 1 63 bmse001107 1 64 bmse001107 1 65 bmse001107 1 66 bmse001107 1 67 bmse001107 1 68 bmse001107 1 69 bmse001107 1 70 bmse001107 1 71 bmse001107 1 72 bmse001107 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 20.33 'relative height' bmse001107 1 2 943.85 'relative height' bmse001107 1 3 72.23 'relative height' bmse001107 1 4 168.80 'relative height' bmse001107 1 5 192.19 'relative height' bmse001107 1 6 354.52 'relative height' bmse001107 1 7 486.00 'relative height' bmse001107 1 8 438.57 'relative height' bmse001107 1 9 401.05 'relative height' bmse001107 1 10 312.65 'relative height' bmse001107 1 11 238.89 'relative height' bmse001107 1 12 238.12 'relative height' bmse001107 1 13 170.34 'relative height' bmse001107 1 14 116.87 'relative height' bmse001107 1 15 153.77 'relative height' bmse001107 1 16 96.65 'relative height' bmse001107 1 17 121.27 'relative height' bmse001107 1 18 169.72 'relative height' bmse001107 1 19 115.07 'relative height' bmse001107 1 20 256.93 'relative height' bmse001107 1 21 105.13 'relative height' bmse001107 1 22 116.64 'relative height' bmse001107 1 23 120.04 'relative height' bmse001107 1 24 117.25 'relative height' bmse001107 1 25 115.31 'relative height' bmse001107 1 26 104.09 'relative height' bmse001107 1 27 90.39 'relative height' bmse001107 1 28 144.82 'relative height' bmse001107 1 29 74.01 'relative height' bmse001107 1 30 71.39 'relative height' bmse001107 1 31 148.29 'relative height' bmse001107 1 32 91.95 'relative height' bmse001107 1 33 106.09 'relative height' bmse001107 1 34 91.53 'relative height' bmse001107 1 35 247.75 'relative height' bmse001107 1 36 446.71 'relative height' bmse001107 1 37 613.62 'relative height' bmse001107 1 38 435.00 'relative height' bmse001107 1 39 225.28 'relative height' bmse001107 1 40 88.50 'relative height' bmse001107 1 41 144.67 'relative height' bmse001107 1 42 79.99 'relative height' bmse001107 1 43 110.36 'relative height' bmse001107 1 44 275.68 'relative height' bmse001107 1 45 544.00 'relative height' bmse001107 1 46 316.46 'relative height' bmse001107 1 47 298.13 'relative height' bmse001107 1 48 561.92 'relative height' bmse001107 1 49 616.37 'relative height' bmse001107 1 50 545.21 'relative height' bmse001107 1 51 356.99 'relative height' bmse001107 1 52 302.08 'relative height' bmse001107 1 53 760.98 'relative height' bmse001107 1 54 742.75 'relative height' bmse001107 1 55 332.81 'relative height' bmse001107 1 56 419.99 'relative height' bmse001107 1 57 452.06 'relative height' bmse001107 1 58 42.44 'relative height' bmse001107 1 59 120.51 'relative height' bmse001107 1 60 341.67 'relative height' bmse001107 1 61 579.25 'relative height' bmse001107 1 62 655.11 'relative height' bmse001107 1 63 2146.11 'relative height' bmse001107 1 64 1646.83 'relative height' bmse001107 1 65 8766.04 'relative height' bmse001107 1 66 108.13 'relative height' bmse001107 1 67 203.01 'relative height' bmse001107 1 68 102.13 'relative height' bmse001107 1 69 519.94 'relative height' bmse001107 1 70 1578.52 'relative height' bmse001107 1 71 1522.12 'relative height' bmse001107 1 72 619.65 'relative height' bmse001107 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 12.7639 bmse001107 1 2 1 7.4312 bmse001107 1 3 1 5.3836 bmse001107 1 4 1 5.3696 bmse001107 1 5 1 5.3568 bmse001107 1 6 1 5.3480 bmse001107 1 7 1 5.3349 bmse001107 1 8 1 5.3244 bmse001107 1 9 1 5.3143 bmse001107 1 10 1 5.3079 bmse001107 1 11 1 5.3004 bmse001107 1 12 1 5.2934 bmse001107 1 13 1 5.2865 bmse001107 1 14 1 5.2722 bmse001107 1 15 1 5.2513 bmse001107 1 16 1 4.4336 bmse001107 1 17 1 4.4141 bmse001107 1 18 1 4.3760 bmse001107 1 19 1 4.1808 bmse001107 1 20 1 4.1661 bmse001107 1 21 1 4.1428 bmse001107 1 22 1 4.0443 bmse001107 1 23 1 4.0332 bmse001107 1 24 1 4.0016 bmse001107 1 25 1 3.9907 bmse001107 1 26 1 3.8978 bmse001107 1 27 1 3.7974 bmse001107 1 28 1 3.7786 bmse001107 1 29 1 3.7597 bmse001107 1 30 1 3.6780 bmse001107 1 31 1 3.6590 bmse001107 1 32 1 3.6400 bmse001107 1 33 1 3.4676 bmse001107 1 34 1 3.4463 bmse001107 1 35 1 3.3371 bmse001107 1 36 1 3.3339 bmse001107 1 37 1 3.3307 bmse001107 1 38 1 3.3274 bmse001107 1 39 1 3.3241 bmse001107 1 40 1 3.2912 bmse001107 1 41 1 3.2726 bmse001107 1 42 1 3.2540 bmse001107 1 43 1 2.7857 bmse001107 1 44 1 2.7630 bmse001107 1 45 1 2.7497 bmse001107 1 46 1 2.7364 bmse001107 1 47 1 2.3296 bmse001107 1 48 1 2.3145 bmse001107 1 49 1 2.2994 bmse001107 1 50 1 2.2847 bmse001107 1 51 1 2.2693 bmse001107 1 52 1 2.0525 bmse001107 1 53 1 2.0393 bmse001107 1 54 1 2.0252 bmse001107 1 55 1 2.0108 bmse001107 1 56 1 1.5832 bmse001107 1 57 1 1.5712 bmse001107 1 58 1 1.4454 bmse001107 1 59 1 1.3660 bmse001107 1 60 1 1.3502 bmse001107 1 61 1 1.3373 bmse001107 1 62 1 1.3233 bmse001107 1 63 1 1.2890 bmse001107 1 64 1 1.2617 bmse001107 1 65 1 1.2385 bmse001107 1 66 1 0.9696 bmse001107 1 67 1 0.9545 bmse001107 1 68 1 0.9394 bmse001107 1 69 1 0.8845 bmse001107 1 70 1 0.8711 bmse001107 1 71 1 0.8587 bmse001107 1 72 1 0.8447 bmse001107 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 bmse001107 _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 bmse001107 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 bmse001107 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001107 3 2 bmse001107 3 3 bmse001107 3 4 bmse001107 3 5 bmse001107 3 6 bmse001107 3 7 bmse001107 3 8 bmse001107 3 9 bmse001107 3 10 bmse001107 3 11 bmse001107 3 12 bmse001107 3 13 bmse001107 3 14 bmse001107 3 15 bmse001107 3 16 bmse001107 3 17 bmse001107 3 18 bmse001107 3 19 bmse001107 3 20 bmse001107 3 21 bmse001107 3 22 bmse001107 3 23 bmse001107 3 24 bmse001107 3 25 bmse001107 3 26 bmse001107 3 27 bmse001107 3 28 bmse001107 3 29 bmse001107 3 30 bmse001107 3 31 bmse001107 3 32 bmse001107 3 33 bmse001107 3 34 bmse001107 3 35 bmse001107 3 36 bmse001107 3 37 bmse001107 3 38 bmse001107 3 39 bmse001107 3 40 bmse001107 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 0.15 'relative height' bmse001107 3 2 0.17 'relative height' bmse001107 3 3 0.68 'relative height' bmse001107 3 4 0.56 'relative height' bmse001107 3 5 0.59 'relative height' bmse001107 3 6 0.72 'relative height' bmse001107 3 7 0.05 'relative height' bmse001107 3 8 0.05 'relative height' bmse001107 3 9 0.04 'relative height' bmse001107 3 10 0.05 'relative height' bmse001107 3 11 0.05 'relative height' bmse001107 3 12 0.05 'relative height' bmse001107 3 13 0.05 'relative height' bmse001107 3 14 0.04 'relative height' bmse001107 3 15 0.07 'relative height' bmse001107 3 16 0.21 'relative height' bmse001107 3 17 0.23 'relative height' bmse001107 3 18 0.36 'relative height' bmse001107 3 19 0.89 'relative height' bmse001107 3 20 1.47 'relative height' bmse001107 3 21 0.54 'relative height' bmse001107 3 22 0.66 'relative height' bmse001107 3 23 0.40 'relative height' bmse001107 3 24 0.37 'relative height' bmse001107 3 25 0.63 'relative height' bmse001107 3 26 1.12 'relative height' bmse001107 3 27 0.47 'relative height' bmse001107 3 28 0.42 'relative height' bmse001107 3 29 0.41 'relative height' bmse001107 3 30 0.38 'relative height' bmse001107 3 31 0.86 'relative height' bmse001107 3 32 0.69 'relative height' bmse001107 3 33 0.14 'relative height' bmse001107 3 34 0.30 'relative height' bmse001107 3 35 0.29 'relative height' bmse001107 3 36 0.51 'relative height' bmse001107 3 37 0.73 'relative height' bmse001107 3 38 0.52 'relative height' bmse001107 3 39 0.68 'relative height' bmse001107 3 40 0.03 'relative height' bmse001107 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 1 174.3369 bmse001107 3 2 1 173.9837 bmse001107 3 3 1 130.4366 bmse001107 3 4 1 130.1551 bmse001107 3 5 1 128.3337 bmse001107 3 6 1 128.1173 bmse001107 3 7 1 74.5079 bmse001107 3 8 1 72.5885 bmse001107 3 9 1 71.8470 bmse001107 3 10 1 71.7794 bmse001107 3 11 1 71.4232 bmse001107 3 12 1 70.7734 bmse001107 3 13 1 70.7090 bmse001107 3 14 1 64.0387 bmse001107 3 15 1 63.1029 bmse001107 3 16 1 34.4786 bmse001107 3 17 1 34.3605 bmse001107 3 18 1 32.1966 bmse001107 3 19 1 31.7807 bmse001107 3 20 1 29.9893 bmse001107 3 21 1 29.9594 bmse001107 3 22 1 29.9371 bmse001107 3 23 1 29.8517 bmse001107 3 24 1 29.6553 bmse001107 3 25 1 29.6417 bmse001107 3 26 1 29.6061 bmse001107 3 27 1 29.5033 bmse001107 3 28 1 29.4749 bmse001107 3 29 1 29.4022 bmse001107 3 30 1 27.4714 bmse001107 3 31 1 27.4303 bmse001107 3 32 1 25.8551 bmse001107 3 33 1 25.8419 bmse001107 3 34 1 25.1922 bmse001107 3 35 1 25.1363 bmse001107 3 36 1 22.9418 bmse001107 3 37 1 22.8269 bmse001107 3 38 1 14.2407 bmse001107 3 39 1 14.2061 bmse001107 3 40 1 76.6847 bmse001107 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 37 174.3369 1 23 1 1 1 BMET001107 C37 bmse001107 3 12 1 22 70.7734 1 8 1 1 1 BMET001107 C35 bmse001107 3 14 1 21 64.0387 1 7 1 1 1 BMET001107 C34 bmse001107 3 15 1 28 63.1029 1 14 1 1 1 BMET001107 C33 bmse001107 3 16 1 36 34.4786 1 22 1 1 1 BMET001107 C31 bmse001107 3 17 1 39 34.3605 1 25 1 1 1 BMET001107 C32 bmse001107 3 18 1 35 32.1966 1 21 1 1 1 BMET001107 C6 bmse001107 3 2 1 38 173.9837 1 24 1 1 1 BMET001107 C36 bmse001107 3 3 1 55 130.4366 1 41 1 1 1 BMET001107 C11 bmse001107 3 30 1 47 27.4714 1 33 1 1 1 BMET001107 C20 bmse001107 3 31 1 52 27.4303 1 38 1 1 1 BMET001107 C9 bmse001107 3 34 1 41 25.1922 1 27 1 1 1 BMET001107 C30 bmse001107 3 35 1 34 25.1363 1 20 1 1 1 BMET001107 C29 bmse001107 3 36 1 56 22.9418 1 42 1 1 1 BMET001107 C3 bmse001107 3 37 1 40 22.8269 1 26 1 1 1 BMET001107 C4 bmse001107 3 38 1 46 14.2407 1 32 1 1 1 BMET001107 C2 bmse001107 3 39 1 57 14.2061 1 43 1 1 1 BMET001107 C1 bmse001107 3 4 1 48 130.1551 1 34 1 1 1 BMET001107 C18 bmse001107 3 5 1 49 128.3337 1 35 1 1 1 BMET001107 C17 bmse001107 3 6 1 54 128.1173 1 40 1 1 1 BMET001107 C13 bmse001107 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 bmse001107 _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 bmse001107 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 bmse001107 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001107 4 2 bmse001107 4 3 bmse001107 4 4 bmse001107 4 5 bmse001107 4 6 bmse001107 4 7 bmse001107 4 8 bmse001107 4 9 bmse001107 4 10 bmse001107 4 11 bmse001107 4 12 bmse001107 4 13 bmse001107 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 1.28 'relative height' bmse001107 4 2 1.24 'relative height' bmse001107 4 3 2.09 'relative height' bmse001107 4 4 2.23 'relative height' bmse001107 4 5 1.76 'relative height' bmse001107 4 6 2.49 'relative height' bmse001107 4 7 2.24 'relative height' bmse001107 4 8 2.94 'relative height' bmse001107 4 9 3.08 'relative height' bmse001107 4 10 11.53 'relative height' bmse001107 4 11 10.54 'relative height' bmse001107 4 12 15.00 'relative height' bmse001107 4 13 14.65 'relative height' bmse001107 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 76.7094 bmse001107 4 2 1 76.6776 bmse001107 4 3 1 74.5196 bmse001107 4 4 1 72.6059 bmse001107 4 5 1 71.8646 bmse001107 4 6 1 71.7920 bmse001107 4 7 1 71.4382 bmse001107 4 8 1 70.7885 bmse001107 4 9 1 70.7245 bmse001107 4 10 1 130.4505 bmse001107 4 11 1 130.1679 bmse001107 4 12 1 128.3493 bmse001107 4 13 1 128.1285 bmse001107 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 bmse001107 _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 bmse001107 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 bmse001107 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001107 5 2 bmse001107 5 3 bmse001107 5 4 bmse001107 5 5 bmse001107 5 6 bmse001107 5 7 bmse001107 5 8 bmse001107 5 9 bmse001107 5 10 bmse001107 5 11 bmse001107 5 12 bmse001107 5 13 bmse001107 5 14 bmse001107 5 15 bmse001107 5 16 bmse001107 5 17 bmse001107 5 18 bmse001107 5 19 bmse001107 5 20 bmse001107 5 21 bmse001107 5 22 bmse001107 5 23 bmse001107 5 24 bmse001107 5 25 bmse001107 5 26 bmse001107 5 27 bmse001107 5 28 bmse001107 5 29 bmse001107 5 30 bmse001107 5 31 bmse001107 5 32 bmse001107 5 33 bmse001107 5 34 bmse001107 5 35 bmse001107 5 36 bmse001107 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 -356.47 'relative height' bmse001107 5 2 -319.90 'relative height' bmse001107 5 3 -452.45 'relative height' bmse001107 5 4 -453.13 'relative height' bmse001107 5 5 -42.02 'relative height' bmse001107 5 6 -63.57 'relative height' bmse001107 5 7 -70.49 'relative height' bmse001107 5 8 -75.93 'relative height' bmse001107 5 9 -67.86 'relative height' bmse001107 5 10 -86.34 'relative height' bmse001107 5 11 -85.72 'relative height' bmse001107 5 12 75.69 'relative height' bmse001107 5 13 136.29 'relative height' bmse001107 5 14 289.42 'relative height' bmse001107 5 15 280.62 'relative height' bmse001107 5 16 369.24 'relative height' bmse001107 5 17 342.50 'relative height' bmse001107 5 18 810.56 'relative height' bmse001107 5 19 503.83 'relative height' bmse001107 5 20 467.28 'relative height' bmse001107 5 21 269.91 'relative height' bmse001107 5 22 291.13 'relative height' bmse001107 5 23 324.08 'relative height' bmse001107 5 24 562.62 'relative height' bmse001107 5 25 309.38 'relative height' bmse001107 5 26 356.18 'relative height' bmse001107 5 27 359.26 'relative height' bmse001107 5 28 593.07 'relative height' bmse001107 5 29 403.79 'relative height' bmse001107 5 30 377.15 'relative height' bmse001107 5 31 370.82 'relative height' bmse001107 5 32 420.40 'relative height' bmse001107 5 33 495.46 'relative height' bmse001107 5 34 539.63 'relative height' bmse001107 5 35 -499.43 'relative height' bmse001107 5 36 -283.07 'relative height' bmse001107 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 1 130.1089 bmse001107 5 2 1 129.8281 bmse001107 5 3 1 128.0059 bmse001107 5 4 1 127.7894 bmse001107 5 5 1 76.3368 bmse001107 5 6 1 74.1757 bmse001107 5 7 1 72.2645 bmse001107 5 8 1 71.4502 bmse001107 5 9 1 71.0967 bmse001107 5 10 1 70.4492 bmse001107 5 11 1 70.3859 bmse001107 5 12 1 63.7482 bmse001107 5 13 1 62.7779 bmse001107 5 14 1 34.1538 bmse001107 5 15 1 34.0339 bmse001107 5 16 1 31.8719 bmse001107 5 17 1 31.4530 bmse001107 5 18 1 29.6635 bmse001107 5 19 1 29.6321 bmse001107 5 20 1 29.6097 bmse001107 5 21 1 29.5246 bmse001107 5 22 1 29.3282 bmse001107 5 23 1 29.3143 bmse001107 5 24 1 29.2799 bmse001107 5 25 1 29.1761 bmse001107 5 26 1 29.1479 bmse001107 5 27 1 29.0753 bmse001107 5 28 1 27.1457 bmse001107 5 29 1 27.1036 bmse001107 5 30 1 25.5314 bmse001107 5 31 1 24.8681 bmse001107 5 32 1 24.8113 bmse001107 5 33 1 22.6148 bmse001107 5 34 1 22.4993 bmse001107 5 35 1 13.9141 bmse001107 5 36 1 13.8839 bmse001107 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 bmse001107 _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 bmse001107 6 2 H 1 'Full H' 12.99 ppm bmse001107 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 bmse001107 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001107 6 2 bmse001107 6 3 bmse001107 6 4 bmse001107 6 5 bmse001107 6 6 bmse001107 6 7 bmse001107 6 8 bmse001107 6 9 bmse001107 6 10 bmse001107 6 11 bmse001107 6 12 bmse001107 6 13 bmse001107 6 14 bmse001107 6 15 bmse001107 6 16 bmse001107 6 17 bmse001107 6 18 bmse001107 6 19 bmse001107 6 20 bmse001107 6 21 bmse001107 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 79386.00 'absolute height' bmse001107 6 2 55298.66 'absolute height' bmse001107 6 3 23131.83 'absolute height' bmse001107 6 4 19227.29 'absolute height' bmse001107 6 5 25529.36 'absolute height' bmse001107 6 6 27075.15 'absolute height' bmse001107 6 7 23417.08 'absolute height' bmse001107 6 8 36706.90 'absolute height' bmse001107 6 9 49354.57 'absolute height' bmse001107 6 10 43633.51 'absolute height' bmse001107 6 11 45323.22 'absolute height' bmse001107 6 12 57344.71 'absolute height' bmse001107 6 13 130819.15 'absolute height' bmse001107 6 14 53826.80 'absolute height' bmse001107 6 15 60813.62 'absolute height' bmse001107 6 16 656853.33 'absolute height' bmse001107 6 17 316800.44 'absolute height' bmse001107 6 18 164577.71 'absolute height' bmse001107 6 19 88225.74 'absolute height' bmse001107 6 20 134208.99 'absolute height' bmse001107 6 21 150994.00 'absolute height' bmse001107 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 1 130.1383 bmse001107 6 1 2 5.3597 bmse001107 6 2 1 128.1233 bmse001107 6 2 2 5.3283 bmse001107 6 3 1 76.5106 bmse001107 6 3 2 3.9203 bmse001107 6 4 1 74.4387 bmse001107 6 4 2 3.2921 bmse001107 6 5 1 72.5149 bmse001107 6 5 2 3.6816 bmse001107 6 6 1 71.2570 bmse001107 6 6 2 3.4805 bmse001107 6 7 1 71.6639 bmse001107 6 7 2 3.8072 bmse001107 6 8 1 71.6639 bmse001107 6 8 2 4.1926 bmse001107 6 9 1 64.0055 bmse001107 6 9 2 4.0460 bmse001107 6 10 1 63.0435 bmse001107 6 10 2 4.1926 bmse001107 6 11 1 62.9325 bmse001107 6 11 2 4.4522 bmse001107 6 12 1 70.6157 bmse001107 6 12 2 5.2744 bmse001107 6 13 1 34.2020 bmse001107 6 13 2 2.3274 bmse001107 6 14 1 32.0644 bmse001107 6 14 2 1.2718 bmse001107 6 15 1 22.7016 bmse001107 6 15 2 1.3175 bmse001107 6 16 1 29.7130 bmse001107 6 16 2 1.2635 bmse001107 6 17 1 29.4137 bmse001107 6 17 2 1.3092 bmse001107 6 18 1 27.4471 bmse001107 6 18 2 2.0573 bmse001107 6 19 1 25.7798 bmse001107 6 19 2 2.7805 bmse001107 6 20 1 24.9247 bmse001107 6 20 2 1.6001 bmse001107 6 21 1 14.1511 bmse001107 6 21 2 0.8936 bmse001107 6 stop_ save_