data_bmse001116 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001116 _Entry.Title ; 16:0 Biotinyl PE,1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine-N-(biotinyl) (sodium salt) ; _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/BMSE001116 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. . . bmse001116 2 Lawrence Clos L. J. II bmse001116 3 Christopher Stancic C. . . bmse001116 4 Mark Anderson M. E. . bmse001116 5 John Markley J. L. . bmse001116 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 bmse001116 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001116 spectral_peak_list 5 bmse001116 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 47 bmse001116 '1H chemical shifts' 84 bmse001116 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 . bmse001116 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001116 3 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001116 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001116 _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. bmse001116 1 2 Tanya Barrett T. . bmse001116 1 3 Dennis Benson D. A. bmse001116 1 4 Stephen Bryant S. H. bmse001116 1 5 Kathi Canese K. . bmse001116 1 6 Vyacheslav Chetvenin V. . bmse001116 1 7 Deanna Church D. M. bmse001116 1 8 Michael DiCuccio M. . bmse001116 1 9 Ron Edgar R. . bmse001116 1 10 Scott Federhen S. . bmse001116 1 11 Lewis Geer L. Y. bmse001116 1 13 Yuri Kapustin Y. . bmse001116 1 14 Oleg Khovayko O. . bmse001116 1 15 David Landsman D. . bmse001116 1 16 David Lipman D. J. bmse001116 1 17 Thomas Madden T. L. bmse001116 1 18 Donna Maglott D. R. bmse001116 1 19 James Ostell J. . bmse001116 1 20 Vadim Miller V. . bmse001116 1 21 Kim Pruitt K. D. bmse001116 1 22 Gregory Schuler G. D. bmse001116 1 23 Edwin Sequeira E. . bmse001116 1 24 Steven Sherry S. T. bmse001116 1 25 Karl Sirotkin K. . bmse001116 1 26 Alexandre Souvorov A. . bmse001116 1 27 Grigory Starchenko G. . bmse001116 1 28 Roman Tatusov R. L. bmse001116 1 29 Tatiana Tatusova T. A. bmse001116 1 30 Lukas Wagner L. . bmse001116 1 31 Eugene Yaschenko E. . bmse001116 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001116 _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 bmse001116 2 2 M Jofre M. F. . bmse001116 2 3 James Ellinger J. J. . bmse001116 2 4 William Westler W. M. . bmse001116 2 5 John Markley J. L. . bmse001116 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001116 _Assembly.ID 1 _Assembly.Name '16:0 Biotinyl PE,1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine-N-(biotinyl) (sodium salt)' _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 '16:0 Biotinyl PE,1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine-N-(biotinyl) (sodium salt)' 1 $entity_1 yes native no no bmse001116 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 BMET001116 C1 C bmse001116 1 2 1 1 1 1 BMET001116 C3 C bmse001116 1 3 1 1 1 1 BMET001116 C5 C bmse001116 1 4 1 1 1 1 BMET001116 C7 C bmse001116 1 5 1 1 1 1 BMET001116 C9 C bmse001116 1 6 1 1 1 1 BMET001116 C11 C bmse001116 1 7 1 1 1 1 BMET001116 C13 C bmse001116 1 8 1 1 1 1 BMET001116 C15 C bmse001116 1 9 1 1 1 1 BMET001116 C17 C bmse001116 1 10 1 1 1 1 BMET001116 C19 C bmse001116 1 11 1 1 1 1 BMET001116 C21 C bmse001116 1 12 1 1 1 1 BMET001116 C23 C bmse001116 1 13 1 1 1 1 BMET001116 C25 C bmse001116 1 14 1 1 1 1 BMET001116 C27 C bmse001116 1 15 1 1 1 1 BMET001116 C33 C bmse001116 1 16 1 1 1 1 BMET001116 C44 C bmse001116 1 17 1 1 1 1 BMET001116 O52 O bmse001116 1 18 1 1 1 1 BMET001116 O57 O bmse001116 1 19 1 1 1 1 BMET001116 C37 C bmse001116 1 20 1 1 1 1 BMET001116 C40 C bmse001116 1 21 1 1 1 1 BMET001116 C38 C bmse001116 1 22 1 1 1 1 BMET001116 O59 O bmse001116 1 23 1 1 1 1 BMET001116 P61 P bmse001116 1 24 1 1 1 1 BMET001116 O55 O bmse001116 1 25 1 1 1 1 BMET001116 O56 O bmse001116 1 26 1 1 1 1 BMET001116 O58 O bmse001116 1 27 1 1 1 1 BMET001116 C36 C bmse001116 1 28 1 1 1 1 BMET001116 C35 C bmse001116 1 29 1 1 1 1 BMET001116 N48 N bmse001116 1 30 1 1 1 1 BMET001116 C43 C bmse001116 1 31 1 1 1 1 BMET001116 O51 O bmse001116 1 32 1 1 1 1 BMET001116 C32 C bmse001116 1 33 1 1 1 1 BMET001116 C30 C bmse001116 1 34 1 1 1 1 BMET001116 C29 C bmse001116 1 35 1 1 1 1 BMET001116 C31 C bmse001116 1 36 1 1 1 1 BMET001116 C42 C bmse001116 1 37 1 1 1 1 BMET001116 C46 C bmse001116 1 38 1 1 1 1 BMET001116 C41 C bmse001116 1 39 1 1 1 1 BMET001116 C39 C bmse001116 1 40 1 1 1 1 BMET001116 S62 S bmse001116 1 41 1 1 1 1 BMET001116 N49 N bmse001116 1 42 1 1 1 1 BMET001116 C47 C bmse001116 1 43 1 1 1 1 BMET001116 O54 O bmse001116 1 44 1 1 1 1 BMET001116 N50 N bmse001116 1 45 1 1 1 1 BMET001116 O60 O bmse001116 1 46 1 1 1 1 BMET001116 C45 C bmse001116 1 47 1 1 1 1 BMET001116 O53 O bmse001116 1 48 1 1 1 1 BMET001116 C34 C bmse001116 1 49 1 1 1 1 BMET001116 C28 C bmse001116 1 50 1 1 1 1 BMET001116 C26 C bmse001116 1 51 1 1 1 1 BMET001116 C24 C bmse001116 1 52 1 1 1 1 BMET001116 C22 C bmse001116 1 53 1 1 1 1 BMET001116 C20 C bmse001116 1 54 1 1 1 1 BMET001116 C18 C bmse001116 1 55 1 1 1 1 BMET001116 C16 C bmse001116 1 56 1 1 1 1 BMET001116 C14 C bmse001116 1 57 1 1 1 1 BMET001116 C12 C bmse001116 1 58 1 1 1 1 BMET001116 C10 C bmse001116 1 59 1 1 1 1 BMET001116 C8 C bmse001116 1 60 1 1 1 1 BMET001116 C6 C bmse001116 1 61 1 1 1 1 BMET001116 C4 C bmse001116 1 62 1 1 1 1 BMET001116 C2 C bmse001116 1 63 1 1 1 1 BMET001116 Na150 Na bmse001116 1 64 1 1 1 1 BMET001116 H64 H bmse001116 1 65 1 1 1 1 BMET001116 H63 H bmse001116 1 66 1 1 1 1 BMET001116 H65 H bmse001116 1 67 1 1 1 1 BMET001116 H69 H bmse001116 1 68 1 1 1 1 BMET001116 H70 H bmse001116 1 69 1 1 1 1 BMET001116 H73 H bmse001116 1 70 1 1 1 1 BMET001116 H74 H bmse001116 1 71 1 1 1 1 BMET001116 H77 H bmse001116 1 72 1 1 1 1 BMET001116 H78 H bmse001116 1 73 1 1 1 1 BMET001116 H81 H bmse001116 1 74 1 1 1 1 BMET001116 H82 H bmse001116 1 75 1 1 1 1 BMET001116 H85 H bmse001116 1 76 1 1 1 1 BMET001116 H86 H bmse001116 1 77 1 1 1 1 BMET001116 H89 H bmse001116 1 78 1 1 1 1 BMET001116 H90 H bmse001116 1 79 1 1 1 1 BMET001116 H93 H bmse001116 1 80 1 1 1 1 BMET001116 H94 H bmse001116 1 81 1 1 1 1 BMET001116 H97 H bmse001116 1 82 1 1 1 1 BMET001116 H98 H bmse001116 1 83 1 1 1 1 BMET001116 H101 H bmse001116 1 84 1 1 1 1 BMET001116 H102 H bmse001116 1 85 1 1 1 1 BMET001116 H105 H bmse001116 1 86 1 1 1 1 BMET001116 H106 H bmse001116 1 87 1 1 1 1 BMET001116 H109 H bmse001116 1 88 1 1 1 1 BMET001116 H110 H bmse001116 1 89 1 1 1 1 BMET001116 H113 H bmse001116 1 90 1 1 1 1 BMET001116 H114 H bmse001116 1 91 1 1 1 1 BMET001116 H117 H bmse001116 1 92 1 1 1 1 BMET001116 H118 H bmse001116 1 93 1 1 1 1 BMET001116 H129 H bmse001116 1 94 1 1 1 1 BMET001116 H130 H bmse001116 1 95 1 1 1 1 BMET001116 H137 H bmse001116 1 96 1 1 1 1 BMET001116 H138 H bmse001116 1 97 1 1 1 1 BMET001116 H143 H bmse001116 1 98 1 1 1 1 BMET001116 H139 H bmse001116 1 99 1 1 1 1 BMET001116 H140 H bmse001116 1 100 1 1 1 1 BMET001116 H135 H bmse001116 1 101 1 1 1 1 BMET001116 H136 H bmse001116 1 102 1 1 1 1 BMET001116 H133 H bmse001116 1 103 1 1 1 1 BMET001116 H134 H bmse001116 1 104 1 1 1 1 BMET001116 H147 H bmse001116 1 105 1 1 1 1 BMET001116 H127 H bmse001116 1 106 1 1 1 1 BMET001116 H128 H bmse001116 1 107 1 1 1 1 BMET001116 H123 H bmse001116 1 108 1 1 1 1 BMET001116 H124 H bmse001116 1 109 1 1 1 1 BMET001116 H121 H bmse001116 1 110 1 1 1 1 BMET001116 H122 H bmse001116 1 111 1 1 1 1 BMET001116 H125 H bmse001116 1 112 1 1 1 1 BMET001116 H126 H bmse001116 1 113 1 1 1 1 BMET001116 H145 H bmse001116 1 114 1 1 1 1 BMET001116 H146 H bmse001116 1 115 1 1 1 1 BMET001116 H144 H bmse001116 1 116 1 1 1 1 BMET001116 H141 H bmse001116 1 117 1 1 1 1 BMET001116 H142 H bmse001116 1 118 1 1 1 1 BMET001116 H148 H bmse001116 1 119 1 1 1 1 BMET001116 H149 H bmse001116 1 120 1 1 1 1 BMET001116 H131 H bmse001116 1 121 1 1 1 1 BMET001116 H132 H bmse001116 1 122 1 1 1 1 BMET001116 H119 H bmse001116 1 123 1 1 1 1 BMET001116 H120 H bmse001116 1 124 1 1 1 1 BMET001116 H115 H bmse001116 1 125 1 1 1 1 BMET001116 H116 H bmse001116 1 126 1 1 1 1 BMET001116 H111 H bmse001116 1 127 1 1 1 1 BMET001116 H112 H bmse001116 1 128 1 1 1 1 BMET001116 H107 H bmse001116 1 129 1 1 1 1 BMET001116 H108 H bmse001116 1 130 1 1 1 1 BMET001116 H103 H bmse001116 1 131 1 1 1 1 BMET001116 H104 H bmse001116 1 132 1 1 1 1 BMET001116 H99 H bmse001116 1 133 1 1 1 1 BMET001116 H100 H bmse001116 1 134 1 1 1 1 BMET001116 H95 H bmse001116 1 135 1 1 1 1 BMET001116 H96 H bmse001116 1 136 1 1 1 1 BMET001116 H91 H bmse001116 1 137 1 1 1 1 BMET001116 H92 H bmse001116 1 138 1 1 1 1 BMET001116 H87 H bmse001116 1 139 1 1 1 1 BMET001116 H88 H bmse001116 1 140 1 1 1 1 BMET001116 H83 H bmse001116 1 141 1 1 1 1 BMET001116 H84 H bmse001116 1 142 1 1 1 1 BMET001116 H79 H bmse001116 1 143 1 1 1 1 BMET001116 H80 H bmse001116 1 144 1 1 1 1 BMET001116 H75 H bmse001116 1 145 1 1 1 1 BMET001116 H76 H bmse001116 1 146 1 1 1 1 BMET001116 H71 H bmse001116 1 147 1 1 1 1 BMET001116 H72 H bmse001116 1 148 1 1 1 1 BMET001116 H66 H bmse001116 1 149 1 1 1 1 BMET001116 H68 H bmse001116 1 150 1 1 1 1 BMET001116 H67 H bmse001116 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001116 _Entity.ID 1 _Entity.Name '16:0 Biotinyl PE,1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine-N-(biotinyl) (sodium salt)' _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 BMET001116 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 940.236310999997 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 BMET001116 $chem_comp_1 bmse001116 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 bmse001116 _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 bmse001116 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 bmse001116 _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' bmse001116 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 bmse001116 _Chem_comp.ID BMET001116 _Chem_comp.Provenance BMRB _Chem_comp.Name '16:0 Biotinyl PE,1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine-N-(biotinyl) (sodium salt)' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001116 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 150 _Chem_comp.Number_atoms_nh 63 _Chem_comp.InChI_code InChI=1S/C47H88N3O10PS.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-44(52)57-37-40(60-45(53)34-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-59-61(55,56)58-36-35-48-43(51)32-30-29-31-42-46-41(39-62-42)49-47(54)50-46;/h40-42,46H,3-39H2,1-2H3,(H,48,51)(H,55,56)(H2,49,50,54);/q;+1/p-1/t40-,41+,42+,46+;/m1./s1 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C47H87N3NaO10PS _Chem_comp.Formula_weight 940.236310999997 _Chem_comp.Formula_mono_iso_wt_nat 939.574747910003 _Chem_comp.Formula_mono_iso_wt_13C 986.732425296002 _Chem_comp.Formula_mono_iso_wt_15N 942.565852589002 _Chem_comp.Formula_mono_iso_wt_13C_15N 989.723529975002 _Chem_comp.Image_file_name bmse001116.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001116.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 Biotinyl PE,1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine-N-(biotinyl) (sodium salt)' name bmse001116 BMET001116 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 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)CCCCC1C2C(CS1)NC(=O)N2)OC(=O)CCCCCCCCCCCCCCC.[Na+] SMILES RDKit 2015.09.2 bmse001116 BMET001116 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)CCCCC1SCC2NC(=O)NC21)OC(=O)CCCCCCCCCCCCCCC.[Na+] SMILES_CANONICAL RDKit 2015.09.2 bmse001116 BMET001116 CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)[O-].[Na+] SMILES OpenBabel 2.3.2 bmse001116 BMET001116 CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)[O-].[Na+] SMILES_CANONICAL OpenBabel 2.3.2 bmse001116 BMET001116 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)OC(=O)CCCCCCCCCCCCCCC.[Na+] SMILES_ISOMERIC RDKit 2015.09.2 bmse001116 BMET001116 ; InChI=1S/C47H88N3O10PS.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-44(52)57-37-40(60-45(53)34-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-59-61(55,56)58-36-35-48-43(51)32-30-29-31-42-46-41(39-62-42)49-47(54)50-46;/h40-42,46H,3-39H2,1-2H3,(H,48,51)(H,55,56)(H2,49,50,54);/q;+1/p-1/t40-,41+,42+,46+;/m1./s1 ; INCHI OpenBabel 2.3.2 bmse001116 BMET001116 ; InChI=1S/C47H88N3O10PS.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-44(52)57-37-40(60-45(53)34-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-59-61(55,56)58-36-35-48-43(51)32-30-29-31-42-46-41(39-62-42)49-47(54)50-46;/h40-42,46H,3-39H2,1-2H3,(H,48,51)(H,55,56)(H2,49,50,54);/q;+1/p-1/t40-,41+,42+,46+;/m1./s1 ; INCHI RDKit 2015.09.2 bmse001116 BMET001116 ZBLHTNMJPDLJFU-DISIHPEUSA-M INCHI_KEY OpenBabel 2.3.2 bmse001116 BMET001116 ZBLHTNMJPDLJFU-DISIHPEUSA-M INCHI_KEY RDKit 2015.09.2 bmse001116 BMET001116 InChI=1S/C47H88N3O10PS.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-44(52)57-37-40(60-45(53)34-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-59-61(55,56)58-36-35-48-43(51)32-30-29-31-42-46-41(39-62-42)49-47(54)50-46;/h40-42,46H,3-39H2,1-2H3,(H,48,51)(H,55,56)(H2,49,50,54);/q;+1/p-1/t40-,41+,42+,46+;/m1./s1 INCHI ALATIS 1.0 bmse001116 BMET001116 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C N 0 no 1.565 1.9277 1 bmse001116 BMET001116 C3 C N 0 no 3.1301 1.5951 2 bmse001116 BMET001116 C5 C N 0 no 4.2007 2.7841 3 bmse001116 BMET001116 C7 C N 0 no 5.7657 2.4514 4 bmse001116 BMET001116 C9 C N 0 no 6.8363 3.6405 5 bmse001116 BMET001116 C11 C N 0 no 8.4014 3.3078 6 bmse001116 BMET001116 C13 C N 0 no 9.472 4.4969 7 bmse001116 BMET001116 C15 C N 0 no 11.037 4.1642 8 bmse001116 BMET001116 C17 C N 0 no 12.1076 5.3532 9 bmse001116 BMET001116 C19 C N 0 no 13.6726 5.0206 10 bmse001116 BMET001116 C21 C N 0 no 14.7433 6.2096 11 bmse001116 BMET001116 C23 C N 0 no 16.3083 5.877 12 bmse001116 BMET001116 C25 C N 0 no 17.3789 7.066 13 bmse001116 BMET001116 C27 C N 0 no 18.9439 6.7334 14 bmse001116 BMET001116 C33 C N 0 no 20.0145 7.9224 15 bmse001116 BMET001116 C44 C N 0 no 21.5796 7.5897 16 bmse001116 BMET001116 O52 O N 0 no 22.074 6.0681 17 bmse001116 BMET001116 O57 O N 0 no 22.6502 8.7788 18 bmse001116 BMET001116 C37 C N 0 no 24.2152 8.4461 19 bmse001116 BMET001116 C40 C R 0 no 25.2858 9.6352 20 bmse001116 BMET001116 C38 C N 0 no 26.8075 10.1296 21 bmse001116 BMET001116 O59 O N 0 no 27.9965 9.059 22 bmse001116 BMET001116 P61 P N 0 no 29.5182 9.5534 23 bmse001116 BMET001116 O55 O N 0 no 30.4245 10.872 24 bmse001116 BMET001116 O56 O N -1 no 29.2267 11.1266 25 bmse001116 BMET001116 O58 O N 0 no 30.7073 8.4828 26 bmse001116 BMET001116 C36 C N 0 no 32.229 8.9772 27 bmse001116 BMET001116 C35 C N 0 no 33.418 7.9066 28 bmse001116 BMET001116 N48 N N 0 no 34.9397 8.4011 29 bmse001116 BMET001116 C43 C N 0 no 36.1287 7.3305 30 bmse001116 BMET001116 O51 O N 0 no 35.7961 5.7654 31 bmse001116 BMET001116 C32 C N 0 no 37.6504 7.8249 32 bmse001116 BMET001116 C30 C N 0 no 38.8394 6.7543 33 bmse001116 BMET001116 C29 C N 0 no 40.3611 7.2487 34 bmse001116 BMET001116 C31 C N 0 no 41.5502 6.1781 35 bmse001116 BMET001116 C42 C S 0 no 43.0719 6.6725 36 bmse001116 BMET001116 C46 C S 0 no 44.4575 7.4725 37 bmse001116 BMET001116 C41 C R 0 no 45.6465 6.4019 38 bmse001116 BMET001116 C39 C N 0 no 44.9957 4.9402 39 bmse001116 BMET001116 S62 S N 0 no 43.4045 5.1075 40 bmse001116 BMET001116 N49 N N 0 no 47.0322 7.2019 41 bmse001116 BMET001116 C47 C N 0 no 46.6995 8.767 42 bmse001116 BMET001116 O54 O N 0 no 47.7701 9.956 43 bmse001116 BMET001116 N50 N N 0 no 45.1083 8.9342 44 bmse001116 BMET001116 O60 O N 0 no 24.0968 10.7058 45 bmse001116 BMET001116 C45 C N 0 no 24.4294 12.2708 46 bmse001116 BMET001116 O53 O N 0 no 25.9511 12.7652 47 bmse001116 BMET001116 C34 C N 0 no 23.2404 13.3414 48 bmse001116 BMET001116 C28 C N 0 no 23.5731 14.9064 49 bmse001116 BMET001116 C26 C N 0 no 22.384 15.977 50 bmse001116 BMET001116 C24 C N 0 no 22.7167 17.5421 51 bmse001116 BMET001116 C22 C N 0 no 21.5276 18.6127 52 bmse001116 BMET001116 C20 C N 0 no 21.8603 20.1777 53 bmse001116 BMET001116 C18 C N 0 no 20.6713 21.2483 54 bmse001116 BMET001116 C16 C N 0 no 21.0039 22.8134 55 bmse001116 BMET001116 C14 C N 0 no 19.8149 23.884 56 bmse001116 BMET001116 C12 C N 0 no 20.1475 25.449 57 bmse001116 BMET001116 C10 C N 0 no 18.9585 26.5196 58 bmse001116 BMET001116 C8 C N 0 no 19.2912 28.0847 59 bmse001116 BMET001116 C6 C N 0 no 18.1021 29.1553 60 bmse001116 BMET001116 C4 C N 0 no 18.4348 30.7203 61 bmse001116 BMET001116 C2 C N 0 no 17.2457 31.7909 62 bmse001116 BMET001116 Na150 Na N 1 no 51.6938 0.0 63 bmse001116 BMET001116 H64 H N 0 no 1.0706 3.4494 64 bmse001116 BMET001116 H63 H N 0 no 0.4944 0.7387 65 bmse001116 BMET001116 H65 H N 0 no 0.0 2.2604 66 bmse001116 BMET001116 H69 H N 0 no 3.0046 0.0 67 bmse001116 BMET001116 H70 H N 0 no 4.1692 0.3784 68 bmse001116 BMET001116 H73 H N 0 no 4.3262 4.3792 69 bmse001116 BMET001116 H74 H N 0 no 3.1616 4.0007 70 bmse001116 BMET001116 H77 H N 0 no 5.6402 0.8564 71 bmse001116 BMET001116 H78 H N 0 no 6.8048 1.2348 72 bmse001116 BMET001116 H81 H N 0 no 6.9618 5.2356 73 bmse001116 BMET001116 H82 H N 0 no 5.7972 4.8571 74 bmse001116 BMET001116 H85 H N 0 no 8.2758 1.7128 75 bmse001116 BMET001116 H86 H N 0 no 9.4405 2.0912 76 bmse001116 BMET001116 H89 H N 0 no 9.5975 6.0919 77 bmse001116 BMET001116 H90 H N 0 no 8.4328 5.7135 78 bmse001116 BMET001116 H93 H N 0 no 10.9115 2.5691 79 bmse001116 BMET001116 H94 H N 0 no 12.0761 2.9476 80 bmse001116 BMET001116 H97 H N 0 no 12.2331 6.9483 81 bmse001116 BMET001116 H98 H N 0 no 11.0685 6.5699 82 bmse001116 BMET001116 H101 H N 0 no 13.5471 3.4255 83 bmse001116 BMET001116 H102 H N 0 no 14.7118 3.804 84 bmse001116 BMET001116 H105 H N 0 no 14.8688 7.8047 85 bmse001116 BMET001116 H106 H N 0 no 13.7041 7.4263 86 bmse001116 BMET001116 H109 H N 0 no 16.1828 4.2819 87 bmse001116 BMET001116 H110 H N 0 no 17.3474 4.6603 88 bmse001116 BMET001116 H113 H N 0 no 17.5044 8.6611 89 bmse001116 BMET001116 H114 H N 0 no 16.3398 8.2827 90 bmse001116 BMET001116 H117 H N 0 no 18.8184 5.1383 91 bmse001116 BMET001116 H118 H N 0 no 19.9831 5.5167 92 bmse001116 BMET001116 H129 H N 0 no 20.1401 9.5175 93 bmse001116 BMET001116 H130 H N 0 no 18.9754 9.139 94 bmse001116 BMET001116 H137 H N 0 no 24.0897 6.8511 95 bmse001116 BMET001116 H138 H N 0 no 25.2543 7.2295 96 bmse001116 BMET001116 H143 H N 0 no 26.4749 8.5646 97 bmse001116 BMET001116 H139 H N 0 no 27.7138 11.4482 98 bmse001116 BMET001116 H140 H N 0 no 26.5159 11.7028 99 bmse001116 BMET001116 H135 H N 0 no 33.1352 10.2958 100 bmse001116 BMET001116 H136 H N 0 no 31.9374 10.5505 101 bmse001116 BMET001116 H133 H N 0 no 32.5117 6.588 102 bmse001116 BMET001116 H134 H N 0 no 33.7096 6.3334 103 bmse001116 BMET001116 H147 H N 0 no 35.2723 9.9661 104 bmse001116 BMET001116 H127 H N 0 no 38.5567 9.1435 105 bmse001116 BMET001116 H128 H N 0 no 37.3588 9.3981 106 bmse001116 BMET001116 H123 H N 0 no 37.9332 5.4357 107 bmse001116 BMET001116 H124 H N 0 no 39.131 5.1811 108 bmse001116 BMET001116 H121 H N 0 no 41.2674 8.5673 109 bmse001116 BMET001116 H122 H N 0 no 40.0695 8.8219 110 bmse001116 BMET001116 H125 H N 0 no 40.6439 4.8595 111 bmse001116 BMET001116 H126 H N 0 no 41.8417 4.6049 112 bmse001116 BMET001116 H145 H N 0 no 42.4211 8.1342 113 bmse001116 BMET001116 H146 H N 0 no 43.4724 8.7333 114 bmse001116 BMET001116 H144 H N 0 no 46.8356 5.3313 115 bmse001116 BMET001116 H141 H N 0 no 46.4085 4.1891 116 bmse001116 BMET001116 H142 H N 0 no 44.6631 3.3752 117 bmse001116 BMET001116 H148 H N 0 no 48.4938 6.5511 118 bmse001116 BMET001116 H149 H N 0 no 44.3083 10.3198 119 bmse001116 BMET001116 H131 H N 0 no 21.6453 13.4669 120 bmse001116 BMET001116 H132 H N 0 no 22.0238 12.3023 121 bmse001116 BMET001116 H119 H N 0 no 25.1681 14.7809 122 bmse001116 BMET001116 H120 H N 0 no 24.7897 15.9456 123 bmse001116 BMET001116 H115 H N 0 no 20.789 16.1026 124 bmse001116 BMET001116 H116 H N 0 no 21.1674 14.9379 125 bmse001116 BMET001116 H111 H N 0 no 24.3117 17.4166 126 bmse001116 BMET001116 H112 H N 0 no 23.9333 18.5812 127 bmse001116 BMET001116 H107 H N 0 no 19.9326 18.7382 128 bmse001116 BMET001116 H108 H N 0 no 20.311 17.5736 129 bmse001116 BMET001116 H103 H N 0 no 23.4554 20.0522 130 bmse001116 BMET001116 H104 H N 0 no 23.0769 21.2169 131 bmse001116 BMET001116 H99 H N 0 no 19.0762 21.3739 132 bmse001116 BMET001116 H100 H N 0 no 19.4546 20.2092 133 bmse001116 BMET001116 H95 H N 0 no 22.599 22.6878 134 bmse001116 BMET001116 H96 H N 0 no 22.2206 23.8525 135 bmse001116 BMET001116 H91 H N 0 no 18.2198 24.0095 136 bmse001116 BMET001116 H92 H N 0 no 18.5982 22.8449 137 bmse001116 BMET001116 H87 H N 0 no 21.7426 25.3235 138 bmse001116 BMET001116 H88 H N 0 no 21.3642 26.4881 139 bmse001116 BMET001116 H83 H N 0 no 17.3634 26.6451 140 bmse001116 BMET001116 H84 H N 0 no 17.7418 25.4805 141 bmse001116 BMET001116 H79 H N 0 no 20.8862 27.9591 142 bmse001116 BMET001116 H80 H N 0 no 20.5078 29.1238 143 bmse001116 BMET001116 H75 H N 0 no 16.507 29.2808 144 bmse001116 BMET001116 H76 H N 0 no 16.8855 28.1161 145 bmse001116 BMET001116 H71 H N 0 no 20.0298 30.5948 146 bmse001116 BMET001116 H72 H N 0 no 19.6514 31.7594 147 bmse001116 BMET001116 H66 H N 0 no 15.724 31.2965 148 bmse001116 BMET001116 H68 H N 0 no 17.5784 33.3559 149 bmse001116 BMET001116 H67 H N 0 no 16.0567 32.8615 150 bmse001116 BMET001116 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C1 C3 no N 1 bmse001116 BMET001116 2 covalent SING C3 C5 no N 2 bmse001116 BMET001116 3 covalent SING C5 C7 no N 3 bmse001116 BMET001116 4 covalent SING C7 C9 no N 4 bmse001116 BMET001116 5 covalent SING C9 C11 no N 5 bmse001116 BMET001116 6 covalent SING C11 C13 no N 6 bmse001116 BMET001116 7 covalent SING C13 C15 no N 7 bmse001116 BMET001116 8 covalent SING C15 C17 no N 8 bmse001116 BMET001116 9 covalent SING C17 C19 no N 9 bmse001116 BMET001116 10 covalent SING C19 C21 no N 10 bmse001116 BMET001116 11 covalent SING C21 C23 no N 11 bmse001116 BMET001116 12 covalent SING C23 C25 no N 12 bmse001116 BMET001116 13 covalent SING C25 C27 no N 13 bmse001116 BMET001116 14 covalent SING C27 C33 no N 14 bmse001116 BMET001116 15 covalent SING C33 C44 no N 15 bmse001116 BMET001116 16 carbonyl DOUB C44 O52 no N 16 bmse001116 BMET001116 17 ester SING C44 O57 no N 17 bmse001116 BMET001116 18 covalent SING O57 C37 no N 18 bmse001116 BMET001116 19 covalent SING C37 C40 no N 19 bmse001116 BMET001116 20 covalent SING C40 C38 no N 20 bmse001116 BMET001116 21 covalent SING C38 O59 no N 21 bmse001116 BMET001116 22 covalent SING O59 P61 no N 22 bmse001116 BMET001116 23 covalent DOUB P61 O55 no N 23 bmse001116 BMET001116 24 covalent SING P61 O56 no N 24 bmse001116 BMET001116 25 covalent SING P61 O58 no N 25 bmse001116 BMET001116 26 covalent SING O58 C36 no N 26 bmse001116 BMET001116 27 covalent SING C36 C35 no N 27 bmse001116 BMET001116 28 covalent SING C35 N48 no N 28 bmse001116 BMET001116 29 amide SING N48 C43 no N 29 bmse001116 BMET001116 30 carbonyl DOUB C43 O51 no N 30 bmse001116 BMET001116 31 covalent SING C43 C32 no N 31 bmse001116 BMET001116 32 covalent SING C32 C30 no N 32 bmse001116 BMET001116 33 covalent SING C30 C29 no N 33 bmse001116 BMET001116 34 covalent SING C29 C31 no N 34 bmse001116 BMET001116 35 covalent SING C31 C42 no N 35 bmse001116 BMET001116 36 covalent SING C42 C46 no N 36 bmse001116 BMET001116 37 covalent SING C46 C41 no N 37 bmse001116 BMET001116 38 covalent SING C41 C39 no N 38 bmse001116 BMET001116 39 covalent SING C39 S62 no N 39 bmse001116 BMET001116 40 covalent SING S62 C42 no N 40 bmse001116 BMET001116 41 covalent SING C41 N49 no N 41 bmse001116 BMET001116 42 amide SING N49 C47 no N 42 bmse001116 BMET001116 43 carbonyl DOUB C47 O54 no N 43 bmse001116 BMET001116 44 amide SING C47 N50 no N 44 bmse001116 BMET001116 45 covalent SING N50 C46 no N 45 bmse001116 BMET001116 46 covalent SING C40 O60 no N 46 bmse001116 BMET001116 47 ester SING O60 C45 no N 47 bmse001116 BMET001116 48 carbonyl DOUB C45 O53 no N 48 bmse001116 BMET001116 49 covalent SING C45 C34 no N 49 bmse001116 BMET001116 50 covalent SING C34 C28 no N 50 bmse001116 BMET001116 51 covalent SING C28 C26 no N 51 bmse001116 BMET001116 52 covalent SING C26 C24 no N 52 bmse001116 BMET001116 53 covalent SING C24 C22 no N 53 bmse001116 BMET001116 54 covalent SING C22 C20 no N 54 bmse001116 BMET001116 55 covalent SING C20 C18 no N 55 bmse001116 BMET001116 56 covalent SING C18 C16 no N 56 bmse001116 BMET001116 57 covalent SING C16 C14 no N 57 bmse001116 BMET001116 58 covalent SING C14 C12 no N 58 bmse001116 BMET001116 59 covalent SING C12 C10 no N 59 bmse001116 BMET001116 60 covalent SING C10 C8 no N 60 bmse001116 BMET001116 61 covalent SING C8 C6 no N 61 bmse001116 BMET001116 62 covalent SING C6 C4 no N 62 bmse001116 BMET001116 63 covalent SING C4 C2 no N 63 bmse001116 BMET001116 64 covalent SING C1 H64 no N 64 bmse001116 BMET001116 65 covalent SING C1 H63 no N 65 bmse001116 BMET001116 66 covalent SING C1 H65 no N 66 bmse001116 BMET001116 67 covalent SING C3 H69 no N 67 bmse001116 BMET001116 68 covalent SING C3 H70 no N 68 bmse001116 BMET001116 69 covalent SING C5 H73 no N 69 bmse001116 BMET001116 70 covalent SING C5 H74 no N 70 bmse001116 BMET001116 71 covalent SING C7 H77 no N 71 bmse001116 BMET001116 72 covalent SING C7 H78 no N 72 bmse001116 BMET001116 73 covalent SING C9 H81 no N 73 bmse001116 BMET001116 74 covalent SING C9 H82 no N 74 bmse001116 BMET001116 75 covalent SING C11 H85 no N 75 bmse001116 BMET001116 76 covalent SING C11 H86 no N 76 bmse001116 BMET001116 77 covalent SING C13 H89 no N 77 bmse001116 BMET001116 78 covalent SING C13 H90 no N 78 bmse001116 BMET001116 79 covalent SING C15 H93 no N 79 bmse001116 BMET001116 80 covalent SING C15 H94 no N 80 bmse001116 BMET001116 81 covalent SING C17 H97 no N 81 bmse001116 BMET001116 82 covalent SING C17 H98 no N 82 bmse001116 BMET001116 83 covalent SING C19 H101 no N 83 bmse001116 BMET001116 84 covalent SING C19 H102 no N 84 bmse001116 BMET001116 85 covalent SING C21 H105 no N 85 bmse001116 BMET001116 86 covalent SING C21 H106 no N 86 bmse001116 BMET001116 87 covalent SING C23 H109 no N 87 bmse001116 BMET001116 88 covalent SING C23 H110 no N 88 bmse001116 BMET001116 89 covalent SING C25 H113 no N 89 bmse001116 BMET001116 90 covalent SING C25 H114 no N 90 bmse001116 BMET001116 91 covalent SING C27 H117 no N 91 bmse001116 BMET001116 92 covalent SING C27 H118 no N 92 bmse001116 BMET001116 93 covalent SING C33 H129 no N 93 bmse001116 BMET001116 94 covalent SING C33 H130 no N 94 bmse001116 BMET001116 95 covalent SING C37 H137 no N 95 bmse001116 BMET001116 96 covalent SING C37 H138 no N 96 bmse001116 BMET001116 97 covalent SING C40 H143 no N 97 bmse001116 BMET001116 98 covalent SING C38 H139 no N 98 bmse001116 BMET001116 99 covalent SING C38 H140 no N 99 bmse001116 BMET001116 100 covalent SING C36 H135 no N 100 bmse001116 BMET001116 101 covalent SING C36 H136 no N 101 bmse001116 BMET001116 102 covalent SING C35 H133 no N 102 bmse001116 BMET001116 103 covalent SING C35 H134 no N 103 bmse001116 BMET001116 104 covalent SING N48 H147 no N 104 bmse001116 BMET001116 105 covalent SING C32 H127 no N 105 bmse001116 BMET001116 106 covalent SING C32 H128 no N 106 bmse001116 BMET001116 107 covalent SING C30 H123 no N 107 bmse001116 BMET001116 108 covalent SING C30 H124 no N 108 bmse001116 BMET001116 109 covalent SING C29 H121 no N 109 bmse001116 BMET001116 110 covalent SING C29 H122 no N 110 bmse001116 BMET001116 111 covalent SING C31 H125 no N 111 bmse001116 BMET001116 112 covalent SING C31 H126 no N 112 bmse001116 BMET001116 113 covalent SING C42 H145 no N 113 bmse001116 BMET001116 114 covalent SING C46 H146 no N 114 bmse001116 BMET001116 115 covalent SING C41 H144 no N 115 bmse001116 BMET001116 116 covalent SING C39 H141 no N 116 bmse001116 BMET001116 117 covalent SING C39 H142 no N 117 bmse001116 BMET001116 118 covalent SING N49 H148 no N 118 bmse001116 BMET001116 119 covalent SING N50 H149 no N 119 bmse001116 BMET001116 120 covalent SING C34 H131 no N 120 bmse001116 BMET001116 121 covalent SING C34 H132 no N 121 bmse001116 BMET001116 122 covalent SING C28 H119 no N 122 bmse001116 BMET001116 123 covalent SING C28 H120 no N 123 bmse001116 BMET001116 124 covalent SING C26 H115 no N 124 bmse001116 BMET001116 125 covalent SING C26 H116 no N 125 bmse001116 BMET001116 126 covalent SING C24 H111 no N 126 bmse001116 BMET001116 127 covalent SING C24 H112 no N 127 bmse001116 BMET001116 128 covalent SING C22 H107 no N 128 bmse001116 BMET001116 129 covalent SING C22 H108 no N 129 bmse001116 BMET001116 130 covalent SING C20 H103 no N 130 bmse001116 BMET001116 131 covalent SING C20 H104 no N 131 bmse001116 BMET001116 132 covalent SING C18 H99 no N 132 bmse001116 BMET001116 133 covalent SING C18 H100 no N 133 bmse001116 BMET001116 134 covalent SING C16 H95 no N 134 bmse001116 BMET001116 135 covalent SING C16 H96 no N 135 bmse001116 BMET001116 136 covalent SING C14 H91 no N 136 bmse001116 BMET001116 137 covalent SING C14 H92 no N 137 bmse001116 BMET001116 138 covalent SING C12 H87 no N 138 bmse001116 BMET001116 139 covalent SING C12 H88 no N 139 bmse001116 BMET001116 140 covalent SING C10 H83 no N 140 bmse001116 BMET001116 141 covalent SING C10 H84 no N 141 bmse001116 BMET001116 142 covalent SING C8 H79 no N 142 bmse001116 BMET001116 143 covalent SING C8 H80 no N 143 bmse001116 BMET001116 144 covalent SING C6 H75 no N 144 bmse001116 BMET001116 145 covalent SING C6 H76 no N 145 bmse001116 BMET001116 146 covalent SING C4 H71 no N 146 bmse001116 BMET001116 147 covalent SING C4 H72 no N 147 bmse001116 BMET001116 148 covalent SING C2 H66 no N 148 bmse001116 BMET001116 149 covalent SING C2 H68 no N 149 bmse001116 BMET001116 150 covalent SING C2 H67 no N 150 bmse001116 BMET001116 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 PubChem 46907860 cid bmse001116 BMET001116 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 bmse001116 BMET001116 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001116 _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 '16:0 Biotinyl PE,1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine-N-(biotinyl) (sodium salt)' 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM 'Avanti Polar Lipids' '16:0 Biotinyl PE,1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine-N-(biotinyl) (sodium salt)' 870285P bmse001116 1 2 Chloroform-d . . . . . solvent 65.0 % . . . bmse001116 1 3 Methanol-d4 . . . . . solvent 35.0 % . . . bmse001116 1 4 TMS . . . . . reference 0.05 % . . . bmse001116 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 bmse001116 _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 bmse001116 1 temperature 298 0.1 K bmse001116 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001116 _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 bmse001116 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001116 1 'data analysis' bmse001116 1 'peak picking' bmse001116 1 processing bmse001116 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001116 _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/ bmse001116 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001116 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001116 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 bmse001116 _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 bmse001116 _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 bmse001116 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001116 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001116 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001116 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001116 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001116 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001116 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001116 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001116 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001116 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' bmse001116 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001116 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001116 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001116 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001116 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001116 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001116 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001116 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001116 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001116 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001116 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001116 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001116 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001116 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001116 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001116 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001116 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001116 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001116 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001116 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001116 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001116 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001116 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001116 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 bmse001116 _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 bmse001116 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001116 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 bmse001116 _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 bmse001116 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001116 1 3 '1D 13C' 1 $sample_1 bmse001116 1 4 '1D DEPT90' 1 $sample_1 bmse001116 1 5 '1D DEPT135' 1 $sample_1 bmse001116 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001116 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001116 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001116 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001116 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 bmse001116 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 1 BMET001116 C1 C 13 14.24 1 bmse001116 1 2 2 1 1 1 BMET001116 C3 C 13 22.9839 1 bmse001116 1 3 3 1 1 1 BMET001116 C5 C 13 29.7791 4 bmse001116 1 4 4 1 1 1 BMET001116 C7 C 13 29.7791 4 bmse001116 1 5 5 1 1 1 BMET001116 C9 C 13 29.7791 4 bmse001116 1 6 6 1 1 1 BMET001116 C11 C 13 29.7791 4 bmse001116 1 7 7 1 1 1 BMET001116 C13 C 13 29.7791 4 bmse001116 1 8 8 1 1 1 BMET001116 C15 C 13 29.7791 4 bmse001116 1 9 9 1 1 1 BMET001116 C17 C 13 29.7791 4 bmse001116 1 10 10 1 1 1 BMET001116 C19 C 13 29.7791 4 bmse001116 1 11 11 1 1 1 BMET001116 C21 C 13 32.1775 4 bmse001116 1 12 12 1 1 1 BMET001116 C23 C 13 29.7791 4 bmse001116 1 13 13 1 1 1 BMET001116 C25 C 13 29.7791 4 bmse001116 1 14 14 1 1 1 BMET001116 C27 C 13 25.3323 1 bmse001116 1 15 15 1 1 1 BMET001116 C33 C 13 34.6757 1 bmse001116 1 16 16 1 1 1 BMET001116 C44 C 13 174.0647 4 bmse001116 1 17 19 1 1 1 BMET001116 C37 C 13 63.1058 1 bmse001116 1 18 20 1 1 1 BMET001116 C40 C 13 70.8632 1 bmse001116 1 19 21 1 1 1 BMET001116 C38 C 13 63.9052 1 bmse001116 1 20 27 1 1 1 BMET001116 C36 C 13 64.3549 1 bmse001116 1 21 28 1 1 1 BMET001116 C35 C 13 40.8214 1 bmse001116 1 22 30 1 1 1 BMET001116 C43 C 13 175.0327 1 bmse001116 1 23 32 1 1 1 BMET001116 C32 C 13 36.0248 1 bmse001116 1 24 33 1 1 1 BMET001116 C30 C 13 25.8319 1 bmse001116 1 25 34 1 1 1 BMET001116 C29 C 13 28.6299 1 bmse001116 1 26 35 1 1 1 BMET001116 C31 C 13 28.2802 1 bmse001116 1 27 36 1 1 1 BMET001116 C42 C 13 55.8109 1 bmse001116 1 28 37 1 1 1 BMET001116 C46 C 13 62.4063 1 bmse001116 1 29 38 1 1 1 BMET001116 C41 C 13 60.5576 1 bmse001116 1 30 39 1 1 1 BMET001116 C39 C 13 40.6215 1 bmse001116 1 31 42 1 1 1 BMET001116 C47 C 13 164.9092 1 bmse001116 1 32 46 1 1 1 BMET001116 C45 C 13 174.4326 4 bmse001116 1 33 48 1 1 1 BMET001116 C34 C 13 34.6757 1 bmse001116 1 34 49 1 1 1 BMET001116 C28 C 13 25.3323 1 bmse001116 1 35 50 1 1 1 BMET001116 C26 C 13 29.7791 4 bmse001116 1 36 51 1 1 1 BMET001116 C24 C 13 29.7791 4 bmse001116 1 37 52 1 1 1 BMET001116 C22 C 13 29.7791 4 bmse001116 1 38 53 1 1 1 BMET001116 C20 C 13 29.7791 4 bmse001116 1 39 54 1 1 1 BMET001116 C18 C 13 29.7791 4 bmse001116 1 40 55 1 1 1 BMET001116 C16 C 13 29.7791 4 bmse001116 1 41 56 1 1 1 BMET001116 C14 C 13 29.7791 4 bmse001116 1 42 57 1 1 1 BMET001116 C12 C 13 29.7791 4 bmse001116 1 43 58 1 1 1 BMET001116 C10 C 13 29.7791 4 bmse001116 1 44 59 1 1 1 BMET001116 C8 C 13 29.7791 4 bmse001116 1 45 60 1 1 1 BMET001116 C6 C 13 29.7791 4 bmse001116 1 46 61 1 1 1 BMET001116 C4 C 13 22.9839 1 bmse001116 1 47 62 1 1 1 BMET001116 C2 C 13 14.24 1 bmse001116 1 48 64 1 1 1 BMET001116 H64 H 1 0.8785 1 bmse001116 1 49 65 1 1 1 BMET001116 H63 H 1 0.8785 1 bmse001116 1 50 66 1 1 1 BMET001116 H65 H 1 0.8785 1 bmse001116 1 51 67 1 1 1 BMET001116 H69 H 1 1.2743 1 bmse001116 1 52 68 1 1 1 BMET001116 H70 H 1 1.2743 1 bmse001116 1 53 69 1 1 1 BMET001116 H73 H 1 1.25 4 bmse001116 1 54 70 1 1 1 BMET001116 H74 H 1 1.25 4 bmse001116 1 55 71 1 1 1 BMET001116 H77 H 1 1.25 4 bmse001116 1 56 72 1 1 1 BMET001116 H78 H 1 1.25 4 bmse001116 1 57 73 1 1 1 BMET001116 H81 H 1 1.25 4 bmse001116 1 58 74 1 1 1 BMET001116 H82 H 1 1.25 4 bmse001116 1 59 75 1 1 1 BMET001116 H85 H 1 1.25 4 bmse001116 1 60 76 1 1 1 BMET001116 H86 H 1 1.25 4 bmse001116 1 61 77 1 1 1 BMET001116 H89 H 1 1.25 4 bmse001116 1 62 78 1 1 1 BMET001116 H90 H 1 1.25 4 bmse001116 1 63 79 1 1 1 BMET001116 H93 H 1 1.25 4 bmse001116 1 64 80 1 1 1 BMET001116 H94 H 1 1.25 4 bmse001116 1 65 81 1 1 1 BMET001116 H97 H 1 1.25 4 bmse001116 1 66 82 1 1 1 BMET001116 H98 H 1 1.25 4 bmse001116 1 67 83 1 1 1 BMET001116 H101 H 1 1.25 4 bmse001116 1 68 84 1 1 1 BMET001116 H102 H 1 1.25 4 bmse001116 1 69 85 1 1 1 BMET001116 H105 H 1 1.25 4 bmse001116 1 70 86 1 1 1 BMET001116 H106 H 1 1.25 4 bmse001116 1 71 87 1 1 1 BMET001116 H109 H 1 1.25 4 bmse001116 1 72 88 1 1 1 BMET001116 H110 H 1 1.25 4 bmse001116 1 73 89 1 1 1 BMET001116 H113 H 1 1.25 4 bmse001116 1 74 90 1 1 1 BMET001116 H114 H 1 1.25 4 bmse001116 1 75 91 1 1 1 BMET001116 H117 H 1 1.5972 1 bmse001116 1 76 92 1 1 1 BMET001116 H118 H 1 1.5972 1 bmse001116 1 77 93 1 1 1 BMET001116 H129 H 1 2.316 1 bmse001116 1 78 94 1 1 1 BMET001116 H130 H 1 2.316 1 bmse001116 1 79 95 1 1 1 BMET001116 H137 H 1 4.1721 2 bmse001116 1 80 96 1 1 1 BMET001116 H138 H 1 4.4055 2 bmse001116 1 81 97 1 1 1 BMET001116 H143 H 1 5.2282 1 bmse001116 1 82 98 1 1 1 BMET001116 H139 H 1 3.9642 1 bmse001116 1 83 99 1 1 1 BMET001116 H140 H 1 3.9642 1 bmse001116 1 84 100 1 1 1 BMET001116 H135 H 1 3.9059 1 bmse001116 1 85 101 1 1 1 BMET001116 H136 H 1 3.9059 1 bmse001116 1 86 102 1 1 1 BMET001116 H133 H 1 3.3953 2 bmse001116 1 87 103 1 1 1 BMET001116 H134 H 1 3.4281 2 bmse001116 1 88 105 1 1 1 BMET001116 H127 H 1 2.2257 1 bmse001116 1 89 106 1 1 1 BMET001116 H128 H 1 2.2257 1 bmse001116 1 90 107 1 1 1 BMET001116 H123 H 1 1.6701 1 bmse001116 1 91 108 1 1 1 BMET001116 H124 H 1 1.6701 1 bmse001116 1 92 109 1 1 1 BMET001116 H121 H 1 1.4445 1 bmse001116 1 93 110 1 1 1 BMET001116 H122 H 1 1.4445 1 bmse001116 1 94 111 1 1 1 BMET001116 H125 H 1 1.625 2 bmse001116 1 95 112 1 1 1 BMET001116 H126 H 1 1.7361 2 bmse001116 1 96 113 1 1 1 BMET001116 H145 H 1 3.1874 1 bmse001116 1 97 114 1 1 1 BMET001116 H146 H 1 4.3253 1 bmse001116 1 98 115 1 1 1 BMET001116 H144 H 1 4.5003 1 bmse001116 1 99 116 1 1 1 BMET001116 H141 H 1 2.7206 2 bmse001116 1 100 117 1 1 1 BMET001116 H142 H 1 2.9285 2 bmse001116 1 101 120 1 1 1 BMET001116 H131 H 1 2.316 1 bmse001116 1 102 121 1 1 1 BMET001116 H132 H 1 2.316 1 bmse001116 1 103 122 1 1 1 BMET001116 H119 H 1 1.5972 1 bmse001116 1 104 123 1 1 1 BMET001116 H120 H 1 1.5972 1 bmse001116 1 105 124 1 1 1 BMET001116 H115 H 1 1.25 4 bmse001116 1 106 125 1 1 1 BMET001116 H116 H 1 1.2813 4 bmse001116 1 107 126 1 1 1 BMET001116 H111 H 1 1.25 4 bmse001116 1 108 127 1 1 1 BMET001116 H112 H 1 1.25 4 bmse001116 1 109 128 1 1 1 BMET001116 H107 H 1 1.25 4 bmse001116 1 110 129 1 1 1 BMET001116 H108 H 1 1.25 4 bmse001116 1 111 130 1 1 1 BMET001116 H103 H 1 1.25 4 bmse001116 1 112 131 1 1 1 BMET001116 H104 H 1 1.25 4 bmse001116 1 113 132 1 1 1 BMET001116 H99 H 1 1.25 4 bmse001116 1 114 133 1 1 1 BMET001116 H100 H 1 1.25 4 bmse001116 1 115 134 1 1 1 BMET001116 H95 H 1 1.25 4 bmse001116 1 116 135 1 1 1 BMET001116 H96 H 1 1.25 4 bmse001116 1 117 136 1 1 1 BMET001116 H91 H 1 1.25 4 bmse001116 1 118 137 1 1 1 BMET001116 H92 H 1 1.25 4 bmse001116 1 119 138 1 1 1 BMET001116 H87 H 1 1.25 4 bmse001116 1 120 139 1 1 1 BMET001116 H88 H 1 1.25 4 bmse001116 1 121 140 1 1 1 BMET001116 H83 H 1 1.25 4 bmse001116 1 122 141 1 1 1 BMET001116 H84 H 1 1.25 4 bmse001116 1 123 142 1 1 1 BMET001116 H79 H 1 1.25 4 bmse001116 1 124 143 1 1 1 BMET001116 H80 H 1 1.25 4 bmse001116 1 125 144 1 1 1 BMET001116 H75 H 1 1.25 4 bmse001116 1 126 145 1 1 1 BMET001116 H76 H 1 1.25 4 bmse001116 1 127 146 1 1 1 BMET001116 H71 H 1 1.2743 1 bmse001116 1 128 147 1 1 1 BMET001116 H72 H 1 1.2743 1 bmse001116 1 129 148 1 1 1 BMET001116 H66 H 1 0.8785 1 bmse001116 1 130 149 1 1 1 BMET001116 H68 H 1 0.8785 1 bmse001116 1 131 150 1 1 1 BMET001116 H67 H 1 0.8785 1 bmse001116 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 3 bmse001116 1 1 4 bmse001116 1 1 5 bmse001116 1 1 6 bmse001116 1 1 7 bmse001116 1 1 8 bmse001116 1 1 9 bmse001116 1 1 10 bmse001116 1 1 11 bmse001116 1 1 12 bmse001116 1 1 13 bmse001116 1 1 35 bmse001116 1 1 36 bmse001116 1 1 37 bmse001116 1 1 38 bmse001116 1 1 39 bmse001116 1 1 40 bmse001116 1 1 41 bmse001116 1 1 42 bmse001116 1 1 43 bmse001116 1 1 44 bmse001116 1 1 45 bmse001116 1 2 16 bmse001116 1 2 32 bmse001116 1 3 53 bmse001116 1 3 54 bmse001116 1 3 55 bmse001116 1 3 56 bmse001116 1 3 57 bmse001116 1 3 58 bmse001116 1 3 59 bmse001116 1 3 60 bmse001116 1 3 61 bmse001116 1 3 62 bmse001116 1 3 63 bmse001116 1 3 64 bmse001116 1 3 65 bmse001116 1 3 66 bmse001116 1 3 67 bmse001116 1 3 68 bmse001116 1 3 69 bmse001116 1 3 70 bmse001116 1 3 71 bmse001116 1 3 72 bmse001116 1 3 73 bmse001116 1 3 74 bmse001116 1 3 105 bmse001116 1 3 106 bmse001116 1 3 107 bmse001116 1 3 108 bmse001116 1 3 109 bmse001116 1 3 110 bmse001116 1 3 111 bmse001116 1 3 112 bmse001116 1 3 113 bmse001116 1 3 114 bmse001116 1 3 115 bmse001116 1 3 116 bmse001116 1 3 117 bmse001116 1 3 118 bmse001116 1 3 119 bmse001116 1 3 120 bmse001116 1 3 121 bmse001116 1 3 122 bmse001116 1 3 123 bmse001116 1 3 124 bmse001116 1 3 125 bmse001116 1 3 126 bmse001116 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 bmse001116 _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 bmse001116 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 bmse001116 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001116 1 2 bmse001116 1 3 bmse001116 1 4 bmse001116 1 5 bmse001116 1 6 bmse001116 1 7 bmse001116 1 8 bmse001116 1 9 bmse001116 1 10 bmse001116 1 11 bmse001116 1 12 bmse001116 1 13 bmse001116 1 14 bmse001116 1 15 bmse001116 1 16 bmse001116 1 17 bmse001116 1 18 bmse001116 1 19 bmse001116 1 20 bmse001116 1 21 bmse001116 1 22 bmse001116 1 23 bmse001116 1 24 bmse001116 1 25 bmse001116 1 26 bmse001116 1 27 bmse001116 1 28 bmse001116 1 29 bmse001116 1 30 bmse001116 1 31 bmse001116 1 32 bmse001116 1 33 bmse001116 1 34 bmse001116 1 35 bmse001116 1 36 bmse001116 1 37 bmse001116 1 38 bmse001116 1 39 bmse001116 1 40 bmse001116 1 41 bmse001116 1 42 bmse001116 1 43 bmse001116 1 44 bmse001116 1 45 bmse001116 1 46 bmse001116 1 47 bmse001116 1 48 bmse001116 1 49 bmse001116 1 50 bmse001116 1 51 bmse001116 1 52 bmse001116 1 53 bmse001116 1 54 bmse001116 1 55 bmse001116 1 56 bmse001116 1 57 bmse001116 1 58 bmse001116 1 59 bmse001116 1 60 bmse001116 1 61 bmse001116 1 62 bmse001116 1 63 bmse001116 1 64 bmse001116 1 65 bmse001116 1 66 bmse001116 1 67 bmse001116 1 68 bmse001116 1 69 bmse001116 1 70 bmse001116 1 71 bmse001116 1 72 bmse001116 1 73 bmse001116 1 74 bmse001116 1 75 bmse001116 1 76 bmse001116 1 77 bmse001116 1 78 bmse001116 1 79 bmse001116 1 80 bmse001116 1 81 bmse001116 1 82 bmse001116 1 83 bmse001116 1 84 bmse001116 1 85 bmse001116 1 86 bmse001116 1 87 bmse001116 1 88 bmse001116 1 89 bmse001116 1 90 bmse001116 1 91 bmse001116 1 92 bmse001116 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 64.99 'relative height' bmse001116 1 2 164.17 'relative height' bmse001116 1 3 189.65 'relative height' bmse001116 1 4 192.59 'relative height' bmse001116 1 5 161.46 'relative height' bmse001116 1 6 60.85 'relative height' bmse001116 1 7 166.85 'relative height' bmse001116 1 8 177.67 'relative height' bmse001116 1 9 198.15 'relative height' bmse001116 1 10 191.43 'relative height' bmse001116 1 11 215.83 'relative height' bmse001116 1 12 222.51 'relative height' bmse001116 1 13 280.59 'relative height' bmse001116 1 14 252.20 'relative height' bmse001116 1 15 277.09 'relative height' bmse001116 1 16 278.83 'relative height' bmse001116 1 17 229.76 'relative height' bmse001116 1 18 234.16 'relative height' bmse001116 1 19 270.42 'relative height' bmse001116 1 20 278.15 'relative height' bmse001116 1 21 246.23 'relative height' bmse001116 1 22 226.42 'relative height' bmse001116 1 23 289.10 'relative height' bmse001116 1 24 279.64 'relative height' bmse001116 1 25 498.13 'relative height' bmse001116 1 26 274.92 'relative height' bmse001116 1 27 272.92 'relative height' bmse001116 1 28 58.06 'relative height' bmse001116 1 29 213.75 'relative height' bmse001116 1 30 384.07 'relative height' bmse001116 1 31 373.05 'relative height' bmse001116 1 32 198.10 'relative height' bmse001116 1 33 60.48 'relative height' bmse001116 1 34 115.50 'relative height' bmse001116 1 35 70.59 'relative height' bmse001116 1 36 166.61 'relative height' bmse001116 1 37 266.51 'relative height' bmse001116 1 38 145.01 'relative height' bmse001116 1 39 155.94 'relative height' bmse001116 1 40 253.86 'relative height' bmse001116 1 41 148.45 'relative height' bmse001116 1 42 72.02 'relative height' bmse001116 1 43 112.45 'relative height' bmse001116 1 44 55.60 'relative height' bmse001116 1 45 124.42 'relative height' bmse001116 1 46 182.76 'relative height' bmse001116 1 47 183.97 'relative height' bmse001116 1 48 122.20 'relative height' bmse001116 1 49 254.47 'relative height' bmse001116 1 50 271.40 'relative height' bmse001116 1 51 349.38 'relative height' bmse001116 1 52 316.68 'relative height' bmse001116 1 53 465.99 'relative height' bmse001116 1 54 372.22 'relative height' bmse001116 1 55 404.85 'relative height' bmse001116 1 56 1122.43 'relative height' bmse001116 1 57 1232.79 'relative height' bmse001116 1 58 534.75 'relative height' bmse001116 1 59 44.58 'relative height' bmse001116 1 60 232.77 'relative height' bmse001116 1 61 230.52 'relative height' bmse001116 1 62 484.83 'relative height' bmse001116 1 63 469.70 'relative height' bmse001116 1 64 264.17 'relative height' bmse001116 1 65 266.74 'relative height' bmse001116 1 66 41.94 'relative height' bmse001116 1 67 37.56 'relative height' bmse001116 1 68 102.36 'relative height' bmse001116 1 69 147.49 'relative height' bmse001116 1 70 164.15 'relative height' bmse001116 1 71 149.11 'relative height' bmse001116 1 72 150.21 'relative height' bmse001116 1 73 287.25 'relative height' bmse001116 1 74 404.22 'relative height' bmse001116 1 75 371.60 'relative height' bmse001116 1 76 298.86 'relative height' bmse001116 1 77 405.20 'relative height' bmse001116 1 78 576.79 'relative height' bmse001116 1 79 608.85 'relative height' bmse001116 1 80 361.02 'relative height' bmse001116 1 81 124.68 'relative height' bmse001116 1 82 335.30 'relative height' bmse001116 1 83 364.75 'relative height' bmse001116 1 84 223.84 'relative height' bmse001116 1 85 78.34 'relative height' bmse001116 1 86 1700.46 'relative height' bmse001116 1 87 1871.49 'relative height' bmse001116 1 88 20881.34 'relative height' bmse001116 1 89 27.45 'relative height' bmse001116 1 90 1134.57 'relative height' bmse001116 1 91 2909.00 'relative height' bmse001116 1 92 1315.18 'relative height' bmse001116 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 5.2656 bmse001116 1 2 1 5.2547 bmse001116 1 3 1 5.2484 bmse001116 1 4 1 5.2417 bmse001116 1 5 1 5.2353 bmse001116 1 6 1 5.2244 bmse001116 1 7 1 4.5303 bmse001116 1 8 1 4.5208 bmse001116 1 9 1 4.5146 bmse001116 1 10 1 4.5052 bmse001116 1 11 1 4.4382 bmse001116 1 12 1 4.4318 bmse001116 1 13 1 4.4141 bmse001116 1 14 1 4.4078 bmse001116 1 15 1 4.3501 bmse001116 1 16 1 4.3412 bmse001116 1 17 1 4.3344 bmse001116 1 18 1 4.3254 bmse001116 1 19 1 4.2072 bmse001116 1 20 1 4.1937 bmse001116 1 21 1 4.1831 bmse001116 1 22 1 4.1697 bmse001116 1 23 1 3.9910 bmse001116 1 24 1 3.9877 bmse001116 1 25 1 3.9774 bmse001116 1 26 1 3.9671 bmse001116 1 27 1 3.9638 bmse001116 1 28 1 3.9537 bmse001116 1 29 1 3.9403 bmse001116 1 30 1 3.9295 bmse001116 1 31 1 3.9144 bmse001116 1 32 1 3.9039 bmse001116 1 33 1 3.4829 bmse001116 1 34 1 3.4727 bmse001116 1 35 1 3.4622 bmse001116 1 36 1 3.4546 bmse001116 1 37 1 3.4442 bmse001116 1 38 1 3.4342 bmse001116 1 39 1 3.4233 bmse001116 1 40 1 3.4135 bmse001116 1 41 1 3.4026 bmse001116 1 42 1 3.3952 bmse001116 1 43 1 3.3848 bmse001116 1 44 1 3.3744 bmse001116 1 45 1 3.2189 bmse001116 1 46 1 3.2026 bmse001116 1 47 1 3.1936 bmse001116 1 48 1 3.1804 bmse001116 1 49 1 2.9548 bmse001116 1 50 1 2.9448 bmse001116 1 51 1 2.9291 bmse001116 1 52 1 2.9192 bmse001116 1 53 1 2.7473 bmse001116 1 54 1 2.7217 bmse001116 1 55 1 2.3530 bmse001116 1 56 1 2.3389 bmse001116 1 57 1 2.3235 bmse001116 1 58 1 2.3088 bmse001116 1 59 1 2.2744 bmse001116 1 60 1 2.2606 bmse001116 1 61 1 2.2563 bmse001116 1 62 1 2.2460 bmse001116 1 63 1 2.2415 bmse001116 1 64 1 2.2307 bmse001116 1 65 1 2.2274 bmse001116 1 66 1 2.2130 bmse001116 1 67 1 1.7862 bmse001116 1 68 1 1.7706 bmse001116 1 69 1 1.7576 bmse001116 1 70 1 1.7423 bmse001116 1 71 1 1.7286 bmse001116 1 72 1 1.7135 bmse001116 1 73 1 1.6982 bmse001116 1 74 1 1.6835 bmse001116 1 75 1 1.6683 bmse001116 1 76 1 1.6531 bmse001116 1 77 1 1.6368 bmse001116 1 78 1 1.6212 bmse001116 1 79 1 1.6095 bmse001116 1 80 1 1.5948 bmse001116 1 81 1 1.4862 bmse001116 1 82 1 1.4709 bmse001116 1 83 1 1.4557 bmse001116 1 84 1 1.4405 bmse001116 1 85 1 1.4252 bmse001116 1 86 1 1.3068 bmse001116 1 87 1 1.2975 bmse001116 1 88 1 1.2693 bmse001116 1 89 1 1.1555 bmse001116 1 90 1 0.9008 bmse001116 1 91 1 0.8873 bmse001116 1 92 1 0.8731 bmse001116 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 bmse001116 _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 bmse001116 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 bmse001116 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001116 3 2 bmse001116 3 3 bmse001116 3 4 bmse001116 3 5 bmse001116 3 6 bmse001116 3 7 bmse001116 3 8 bmse001116 3 9 bmse001116 3 10 bmse001116 3 11 bmse001116 3 12 bmse001116 3 13 bmse001116 3 14 bmse001116 3 15 bmse001116 3 16 bmse001116 3 17 bmse001116 3 18 bmse001116 3 19 bmse001116 3 20 bmse001116 3 21 bmse001116 3 22 bmse001116 3 23 bmse001116 3 24 bmse001116 3 25 bmse001116 3 26 bmse001116 3 27 bmse001116 3 28 bmse001116 3 29 bmse001116 3 30 bmse001116 3 31 bmse001116 3 32 bmse001116 3 33 bmse001116 3 34 bmse001116 3 35 bmse001116 3 36 bmse001116 3 37 bmse001116 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 0.57 'relative height' bmse001116 3 2 0.68 'relative height' bmse001116 3 3 0.49 'relative height' bmse001116 3 4 0.32 'relative height' bmse001116 3 5 0.27 'relative height' bmse001116 3 6 0.25 'relative height' bmse001116 3 7 0.24 'relative height' bmse001116 3 8 0.25 'relative height' bmse001116 3 9 0.24 'relative height' bmse001116 3 10 0.23 'relative height' bmse001116 3 11 0.45 'relative height' bmse001116 3 12 0.75 'relative height' bmse001116 3 13 0.64 'relative height' bmse001116 3 14 0.80 'relative height' bmse001116 3 15 0.27 'relative height' bmse001116 3 16 0.59 'relative height' bmse001116 3 17 0.55 'relative height' bmse001116 3 18 0.84 'relative height' bmse001116 3 19 0.75 'relative height' bmse001116 3 20 1.77 'relative height' bmse001116 3 21 5.12 'relative height' bmse001116 3 22 1.59 'relative height' bmse001116 3 23 3.05 'relative height' bmse001116 3 24 1.09 'relative height' bmse001116 3 25 1.02 'relative height' bmse001116 3 26 2.76 'relative height' bmse001116 3 27 1.16 'relative height' bmse001116 3 28 1.12 'relative height' bmse001116 3 29 0.91 'relative height' bmse001116 3 30 1.10 'relative height' bmse001116 3 31 0.66 'relative height' bmse001116 3 32 0.66 'relative height' bmse001116 3 33 0.59 'relative height' bmse001116 3 34 0.93 'relative height' bmse001116 3 35 1.09 'relative height' bmse001116 3 36 2.25 'relative height' bmse001116 3 37 3.09 'relative height' bmse001116 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 1 175.0327 bmse001116 3 2 1 174.4326 bmse001116 3 3 1 174.0647 bmse001116 3 4 1 164.9092 bmse001116 3 5 1 70.8647 bmse001116 3 6 1 70.8017 bmse001116 3 7 1 64.4266 bmse001116 3 8 1 64.3818 bmse001116 3 9 1 63.8536 bmse001116 3 10 1 63.8113 bmse001116 3 11 1 62.9841 bmse001116 3 12 1 62.2626 bmse001116 3 13 1 60.5990 bmse001116 3 14 1 55.8817 bmse001116 3 15 1 40.6917 bmse001116 3 16 1 40.6515 bmse001116 3 17 1 36.0262 bmse001116 3 18 1 34.5925 bmse001116 3 19 1 34.4351 bmse001116 3 20 1 32.2856 bmse001116 3 21 1 30.0537 bmse001116 3 22 1 30.0314 bmse001116 3 23 1 30.0112 bmse001116 3 24 1 29.8952 bmse001116 3 25 1 29.8745 bmse001116 3 26 1 29.7217 bmse001116 3 27 1 29.7106 bmse001116 3 28 1 29.6789 bmse001116 3 29 1 29.4918 bmse001116 3 30 1 29.4694 bmse001116 3 31 1 28.6393 bmse001116 3 32 1 28.3559 bmse001116 3 33 1 25.7717 bmse001116 3 34 1 25.2701 bmse001116 3 35 1 25.2275 bmse001116 3 36 1 23.0166 bmse001116 3 37 1 14.2501 bmse001116 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 30 175.0327 1 22 1 1 1 BMET001116 C43 bmse001116 3 11 1 19 62.9841 1 17 1 1 1 BMET001116 C37 bmse001116 3 12 1 37 62.2626 1 28 1 1 1 BMET001116 C46 bmse001116 3 13 1 38 60.5990 1 29 1 1 1 BMET001116 C41 bmse001116 3 14 1 36 55.8817 1 27 1 1 1 BMET001116 C42 bmse001116 3 15 1 39 40.6917 1 30 1 1 1 BMET001116 C39 bmse001116 3 16 1 28 40.6515 1 21 1 1 1 BMET001116 C35 bmse001116 3 17 1 32 36.0262 1 23 1 1 1 BMET001116 C32 bmse001116 3 18 1 15 34.5925 1 15 1 1 1 BMET001116 C33 bmse001116 3 31 1 34 28.6393 1 25 1 1 1 BMET001116 C29 bmse001116 3 32 1 35 28.3559 1 26 1 1 1 BMET001116 C31 bmse001116 3 33 1 33 25.7717 1 24 1 1 1 BMET001116 C30 bmse001116 3 35 1 14 25.2275 1 14 1 1 1 BMET001116 C27 bmse001116 3 36 1 2 23.0166 1 2 1 1 1 BMET001116 C3 bmse001116 3 37 1 1 14.2501 1 1 1 1 1 BMET001116 C1 bmse001116 3 4 1 42 164.9092 1 31 1 1 1 BMET001116 C47 bmse001116 3 5 1 20 70.8647 1 18 1 1 1 BMET001116 C40 bmse001116 3 8 1 27 64.3818 1 20 1 1 1 BMET001116 C36 bmse001116 3 9 1 21 63.8536 1 19 1 1 1 BMET001116 C38 bmse001116 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 bmse001116 _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 bmse001116 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 bmse001116 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001116 4 2 bmse001116 4 3 bmse001116 4 4 bmse001116 4 5 bmse001116 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 6.02 'relative height' bmse001116 4 2 5.97 'relative height' bmse001116 4 3 12.64 'relative height' bmse001116 4 4 14.58 'relative height' bmse001116 4 5 11.35 'relative height' bmse001116 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 70.8682 bmse001116 4 2 1 70.8036 bmse001116 4 3 1 62.2625 bmse001116 4 4 1 60.5997 bmse001116 4 5 1 55.8826 bmse001116 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 bmse001116 _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 bmse001116 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 bmse001116 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001116 5 2 bmse001116 5 3 bmse001116 5 4 bmse001116 5 5 bmse001116 5 6 bmse001116 5 7 bmse001116 5 8 bmse001116 5 9 bmse001116 5 10 bmse001116 5 11 bmse001116 5 12 bmse001116 5 13 bmse001116 5 14 bmse001116 5 15 bmse001116 5 16 bmse001116 5 17 bmse001116 5 18 bmse001116 5 19 bmse001116 5 20 bmse001116 5 21 bmse001116 5 22 bmse001116 5 23 bmse001116 5 24 bmse001116 5 25 bmse001116 5 26 bmse001116 5 27 bmse001116 5 28 bmse001116 5 29 bmse001116 5 30 bmse001116 5 31 bmse001116 5 32 bmse001116 5 33 bmse001116 5 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 1.47 'relative height' bmse001116 5 2 1.76 'relative height' bmse001116 5 3 -1.58 'relative height' bmse001116 5 4 -1.70 'relative height' bmse001116 5 5 -1.54 'relative height' bmse001116 5 6 -1.64 'relative height' bmse001116 5 7 -3.16 'relative height' bmse001116 5 8 4.52 'relative height' bmse001116 5 9 4.29 'relative height' bmse001116 5 10 4.16 'relative height' bmse001116 5 11 -1.71 'relative height' bmse001116 5 12 -4.18 'relative height' bmse001116 5 13 -3.70 'relative height' bmse001116 5 14 -5.24 'relative height' bmse001116 5 15 -4.51 'relative height' bmse001116 5 16 -8.70 'relative height' bmse001116 5 17 -15.00 'relative height' bmse001116 5 18 -5.27 'relative height' bmse001116 5 19 -9.43 'relative height' bmse001116 5 20 -3.89 'relative height' bmse001116 5 21 -2.91 'relative height' bmse001116 5 22 -8.07 'relative height' bmse001116 5 23 -2.82 'relative height' bmse001116 5 24 -2.69 'relative height' bmse001116 5 25 -3.75 'relative height' bmse001116 5 26 -3.41 'relative height' bmse001116 5 27 -3.11 'relative height' bmse001116 5 28 -3.34 'relative height' bmse001116 5 29 -3.85 'relative height' bmse001116 5 30 -5.84 'relative height' bmse001116 5 31 -3.87 'relative height' bmse001116 5 32 -7.64 'relative height' bmse001116 5 33 6.59 'relative height' bmse001116 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 70.8574 bmse001116 5 2 1 70.7938 bmse001116 5 3 1 64.4192 bmse001116 5 4 1 64.3730 bmse001116 5 5 1 63.8449 bmse001116 5 6 1 63.8035 bmse001116 5 7 1 62.9755 bmse001116 5 8 1 62.2537 bmse001116 5 9 1 60.5911 bmse001116 5 10 1 55.8731 bmse001116 5 11 1 40.6835 bmse001116 5 12 1 40.6452 bmse001116 5 13 1 36.0209 bmse001116 5 14 1 34.5840 bmse001116 5 15 1 34.4309 bmse001116 5 16 1 32.2784 bmse001116 5 17 1 30.0494 bmse001116 5 18 1 30.0173 bmse001116 5 19 1 30.0031 bmse001116 5 20 1 29.8866 bmse001116 5 21 1 29.8709 bmse001116 5 22 1 29.7127 bmse001116 5 23 1 29.7018 bmse001116 5 24 1 29.6715 bmse001116 5 25 1 29.4882 bmse001116 5 26 1 29.4613 bmse001116 5 27 1 28.6352 bmse001116 5 28 1 28.3481 bmse001116 5 29 1 25.7672 bmse001116 5 30 1 25.2617 bmse001116 5 31 1 25.2204 bmse001116 5 32 1 23.0139 bmse001116 5 33 1 14.2416 bmse001116 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 bmse001116 _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 bmse001116 6 2 H 1 'Full H' 12.99 ppm bmse001116 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 bmse001116 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001116 6 2 bmse001116 6 3 bmse001116 6 4 bmse001116 6 5 bmse001116 6 6 bmse001116 6 7 bmse001116 6 8 bmse001116 6 9 bmse001116 6 10 bmse001116 6 11 bmse001116 6 12 bmse001116 6 13 bmse001116 6 14 bmse001116 6 15 bmse001116 6 16 bmse001116 6 17 bmse001116 6 18 bmse001116 6 19 bmse001116 6 20 bmse001116 6 21 bmse001116 6 22 bmse001116 6 23 bmse001116 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 110853.78 'absolute height' bmse001116 6 2 83726.37 'absolute height' bmse001116 6 3 70707.59 'absolute height' bmse001116 6 4 99779.78 'absolute height' bmse001116 6 5 72397.80 'absolute height' bmse001116 6 6 194330.05 'absolute height' bmse001116 6 7 175545.15 'absolute height' bmse001116 6 8 79077.10 'absolute height' bmse001116 6 9 65200.84 'absolute height' bmse001116 6 10 48594.21 'absolute height' bmse001116 6 11 42445.73 'absolute height' bmse001116 6 12 38960.72 'absolute height' bmse001116 6 13 242647.93 'absolute height' bmse001116 6 14 130215.59 'absolute height' bmse001116 6 15 208373.56 'absolute height' bmse001116 6 16 151774.54 'absolute height' bmse001116 6 17 89355.85 'absolute height' bmse001116 6 18 75795.90 'absolute height' bmse001116 6 19 82984.87 'absolute height' bmse001116 6 20 57325.77 'absolute height' bmse001116 6 21 440821.96 'absolute height' bmse001116 6 22 28824.57 'absolute height' bmse001116 6 23 31685.09 'absolute height' bmse001116 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 70.8632 bmse001116 6 1 2 5.2282 bmse001116 6 2 1 60.5576 bmse001116 6 2 2 4.5003 bmse001116 6 3 1 63.0558 bmse001116 6 3 2 4.4055 bmse001116 6 4 1 62.4063 bmse001116 6 4 2 4.3253 bmse001116 6 5 1 63.1058 bmse001116 6 5 2 4.1721 bmse001116 6 6 1 63.9052 bmse001116 6 6 2 3.9642 bmse001116 6 7 1 64.3549 bmse001116 6 7 2 3.9059 bmse001116 6 8 1 55.8109 bmse001116 6 8 2 3.1874 bmse001116 6 9 1 40.8214 bmse001116 6 9 2 3.4281 bmse001116 6 10 1 40.6215 bmse001116 6 10 2 3.3953 bmse001116 6 11 1 40.7215 bmse001116 6 11 2 2.9285 bmse001116 6 12 1 40.6215 bmse001116 6 12 2 2.7206 bmse001116 6 13 1 34.6757 bmse001116 6 13 2 2.3160 bmse001116 6 14 1 36.0248 bmse001116 6 14 2 2.2257 bmse001116 6 15 1 32.1775 bmse001116 6 15 2 1.2500 bmse001116 6 16 1 25.3323 bmse001116 6 16 2 1.5972 bmse001116 6 17 1 25.8319 bmse001116 6 17 2 1.6701 bmse001116 6 18 1 28.6299 bmse001116 6 18 2 1.4445 bmse001116 6 19 1 22.9839 bmse001116 6 19 2 1.2743 bmse001116 6 20 1 14.2400 bmse001116 6 20 2 0.8785 bmse001116 6 21 1 29.7791 bmse001116 6 21 2 1.2813 bmse001116 6 22 1 28.1803 bmse001116 6 22 2 1.7361 bmse001116 6 23 1 28.2802 bmse001116 6 23 2 1.6250 bmse001116 6 stop_ save_