data_bmse001168 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001168 _Entry.Title ; (2-hydroxy-3-tetradecanoyloxypropyl) 2-trimethylazaniumylethyl phosphate ; _Entry.Type 'metabolite/natural product' _Entry.Version_type original _Entry.Submission_date 2016-02-16 _Entry.Accession_date 2016-02-17 _Entry.Last_release_date 2016-02-17 _Entry.Original_release_date 2016-02-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.92 _Entry.Original_NMR_STAR_version 3.1.1.92 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE001168 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. . . bmse001168 2 Lawrence Clos L. J. II bmse001168 3 Christopher Stancic C. . . bmse001168 4 Mark Anderson M. E. . bmse001168 5 John Markley J. L. . bmse001168 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 bmse001168 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001168 spectral_peak_list 4 bmse001168 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 22 bmse001168 '1H chemical shifts' 45 bmse001168 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 . bmse001168 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001168 3 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001168 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001168 _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. bmse001168 1 2 Tanya Barrett T. . bmse001168 1 3 Dennis Benson D. A. bmse001168 1 4 Stephen Bryant S. H. bmse001168 1 5 Kathi Canese K. . bmse001168 1 6 Vyacheslav Chetvenin V. . bmse001168 1 7 Deanna Church D. M. bmse001168 1 8 Michael DiCuccio M. . bmse001168 1 9 Ron Edgar R. . bmse001168 1 10 Scott Federhen S. . bmse001168 1 11 Lewis Geer L. Y. bmse001168 1 13 Yuri Kapustin Y. . bmse001168 1 14 Oleg Khovayko O. . bmse001168 1 15 David Landsman D. . bmse001168 1 16 David Lipman D. J. bmse001168 1 17 Thomas Madden T. L. bmse001168 1 18 Donna Maglott D. R. bmse001168 1 19 James Ostell J. . bmse001168 1 20 Vadim Miller V. . bmse001168 1 21 Kim Pruitt K. D. bmse001168 1 22 Gregory Schuler G. D. bmse001168 1 23 Edwin Sequeira E. . bmse001168 1 24 Steven Sherry S. T. bmse001168 1 25 Karl Sirotkin K. . bmse001168 1 26 Alexandre Souvorov A. . bmse001168 1 27 Grigory Starchenko G. . bmse001168 1 28 Roman Tatusov R. L. bmse001168 1 29 Tatiana Tatusova T. A. bmse001168 1 30 Lukas Wagner L. . bmse001168 1 31 Eugene Yaschenko E. . bmse001168 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001168 _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 bmse001168 2 2 M Jofre M. F. . bmse001168 2 3 James Ellinger J. J. . bmse001168 2 4 William Westler W. M. . bmse001168 2 5 John Markley J. L. . bmse001168 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001168 _Assembly.ID 1 _Assembly.Name '(2-hydroxy-3-tetradecanoyloxypropyl) 2-trimethylazaniumylethyl phosphate' _Assembly.Number_of_components 1 _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 '(2-hydroxy-3-tetradecanoyloxypropyl) 2-trimethylazaniumylethyl phosphate' 1 $entity_1 yes native no no bmse001168 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 BMET001168 P31 P bmse001168 1 2 1 1 1 1 BMET001168 O29 O bmse001168 1 3 1 1 1 1 BMET001168 O28 O bmse001168 1 4 1 1 1 1 BMET001168 O30 O bmse001168 1 5 1 1 1 1 BMET001168 O25 O bmse001168 1 6 1 1 1 1 BMET001168 O24 O bmse001168 1 7 1 1 1 1 BMET001168 O26 O bmse001168 1 8 1 1 1 1 BMET001168 O27 O bmse001168 1 9 1 1 1 1 BMET001168 N23 N bmse001168 1 10 1 1 1 1 BMET001168 C11 C bmse001168 1 11 1 1 1 1 BMET001168 C10 C bmse001168 1 12 1 1 1 1 BMET001168 C12 C bmse001168 1 13 1 1 1 1 BMET001168 C9 C bmse001168 1 14 1 1 1 1 BMET001168 C17 C bmse001168 1 15 1 1 1 1 BMET001168 C13 C bmse001168 1 16 1 1 1 1 BMET001168 C8 C bmse001168 1 17 1 1 1 1 BMET001168 C14 C bmse001168 1 18 1 1 1 1 BMET001168 C7 C bmse001168 1 19 1 1 1 1 BMET001168 C2 C bmse001168 1 20 1 1 1 1 BMET001168 C3 C bmse001168 1 21 1 1 1 1 BMET001168 C4 C bmse001168 1 22 1 1 1 1 BMET001168 C6 C bmse001168 1 23 1 1 1 1 BMET001168 C15 C bmse001168 1 24 1 1 1 1 BMET001168 C18 C bmse001168 1 25 1 1 1 1 BMET001168 C5 C bmse001168 1 26 1 1 1 1 BMET001168 C16 C bmse001168 1 27 1 1 1 1 BMET001168 C1 C bmse001168 1 28 1 1 1 1 BMET001168 C22 C bmse001168 1 29 1 1 1 1 BMET001168 C21 C bmse001168 1 30 1 1 1 1 BMET001168 C19 C bmse001168 1 31 1 1 1 1 BMET001168 C20 C bmse001168 1 32 1 1 1 1 BMET001168 H77 H bmse001168 1 33 1 1 1 1 BMET001168 H56 H bmse001168 1 34 1 1 1 1 BMET001168 H57 H bmse001168 1 35 1 1 1 1 BMET001168 H54 H bmse001168 1 36 1 1 1 1 BMET001168 H55 H bmse001168 1 37 1 1 1 1 BMET001168 H58 H bmse001168 1 38 1 1 1 1 BMET001168 H59 H bmse001168 1 39 1 1 1 1 BMET001168 H52 H bmse001168 1 40 1 1 1 1 BMET001168 H53 H bmse001168 1 41 1 1 1 1 BMET001168 H68 H bmse001168 1 42 1 1 1 1 BMET001168 H69 H bmse001168 1 43 1 1 1 1 BMET001168 H60 H bmse001168 1 44 1 1 1 1 BMET001168 H61 H bmse001168 1 45 1 1 1 1 BMET001168 H50 H bmse001168 1 46 1 1 1 1 BMET001168 H51 H bmse001168 1 47 1 1 1 1 BMET001168 H62 H bmse001168 1 48 1 1 1 1 BMET001168 H63 H bmse001168 1 49 1 1 1 1 BMET001168 H48 H bmse001168 1 50 1 1 1 1 BMET001168 H49 H bmse001168 1 51 1 1 1 1 BMET001168 H36 H bmse001168 1 52 1 1 1 1 BMET001168 H35 H bmse001168 1 53 1 1 1 1 BMET001168 H37 H bmse001168 1 54 1 1 1 1 BMET001168 H39 H bmse001168 1 55 1 1 1 1 BMET001168 H38 H bmse001168 1 56 1 1 1 1 BMET001168 H40 H bmse001168 1 57 1 1 1 1 BMET001168 H41 H bmse001168 1 58 1 1 1 1 BMET001168 H43 H bmse001168 1 59 1 1 1 1 BMET001168 H42 H bmse001168 1 60 1 1 1 1 BMET001168 H46 H bmse001168 1 61 1 1 1 1 BMET001168 H47 H bmse001168 1 62 1 1 1 1 BMET001168 H64 H bmse001168 1 63 1 1 1 1 BMET001168 H65 H bmse001168 1 64 1 1 1 1 BMET001168 H70 H bmse001168 1 65 1 1 1 1 BMET001168 H71 H bmse001168 1 66 1 1 1 1 BMET001168 H44 H bmse001168 1 67 1 1 1 1 BMET001168 H45 H bmse001168 1 68 1 1 1 1 BMET001168 H66 H bmse001168 1 69 1 1 1 1 BMET001168 H67 H bmse001168 1 70 1 1 1 1 BMET001168 H33 H bmse001168 1 71 1 1 1 1 BMET001168 H32 H bmse001168 1 72 1 1 1 1 BMET001168 H34 H bmse001168 1 73 1 1 1 1 BMET001168 H76 H bmse001168 1 74 1 1 1 1 BMET001168 H72 H bmse001168 1 75 1 1 1 1 BMET001168 H73 H bmse001168 1 76 1 1 1 1 BMET001168 H74 H bmse001168 1 77 1 1 1 1 BMET001168 H75 H bmse001168 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001168 _Entity.ID 1 _Entity.Name '(2-hydroxy-3-tetradecanoyloxypropyl) 2-trimethylazaniumylethyl phosphate' _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID BMET001168 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 467.576901000001 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 BMET001168 $chem_comp_1 bmse001168 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 bmse001168 _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 bmse001168 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 bmse001168 _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' bmse001168 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 bmse001168 _Chem_comp.ID BMET001168 _Chem_comp.Provenance BMRB _Chem_comp.Name '(2-hydroxy-3-tetradecanoyloxypropyl) 2-trimethylazaniumylethyl phosphate' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001168 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 77 _Chem_comp.Number_atoms_nh 31 _Chem_comp.InChI_code InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3/t21-/m1/s1 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C22H46NO7P _Chem_comp.Formula_weight 467.576901000001 _Chem_comp.Formula_mono_iso_wt_nat 467.301189447001 _Chem_comp.Formula_mono_iso_wt_13C 489.374995883001 _Chem_comp.Formula_mono_iso_wt_15N 468.298224340001 _Chem_comp.Formula_mono_iso_wt_13C_15N 490.372030776001 _Chem_comp.Image_file_name bmse001168.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001168.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 1-myristoyl-2-hydroxy-sn-glycero-3-phosphocholine name bmse001168 BMET001168 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 CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001168 BMET001168 CCCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C SMILES_CANONICAL RDKit 2015.09.2 bmse001168 BMET001168 CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C SMILES_ISOMERIC RDKit 2015.09.2 bmse001168 BMET001168 CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCC[N+](C)(C)C)[O-])O SMILES OpenBabel 2.3.2 bmse001168 BMET001168 CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCC[N+](C)(C)C)[O-])O SMILES_CANONICAL OpenBabel 2.3.2 bmse001168 BMET001168 CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001168 BMET001168 ; InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3/t21-/m1/s1 ; INCHI OpenBabel 2.3.2 bmse001168 BMET001168 ; InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3/t21-/m1/s1 ; INCHI PUBCHEM_IUPAC na bmse001168 BMET001168 ; InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3/t21-/m1/s1 ; INCHI RDKit 2015.09.2 bmse001168 BMET001168 P(OCC[N+](C)(C)C)(OCC(O)COC(=O)CCCCCCCCCCCCC)([O-])=O SMILES RDKit 2015.09.2 bmse001168 BMET001168 VXUOFDJKYGDUJI-OAQYLSRUSA-N INCHI_KEY OpenBabel 2.3.2 bmse001168 BMET001168 VXUOFDJKYGDUJI-OAQYLSRUSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001168 BMET001168 VXUOFDJKYGDUJI-OAQYLSRUSA-N INCHI_KEY RDKit 2015.09.2 bmse001168 BMET001168 InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3/t21-/m1/s1 INCHI ALATIS 1.0 bmse001168 BMET001168 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 '(2-hydroxy-3-tetradecanoyloxypropyl) 2-trimethylazaniumylethyl phosphate' 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001168 BMET001168 '[(2R)-2-hydroxy-3-(1-oxotetradecoxy)propyl] 2-(trimethylammonio)ethyl phosphate' PUBCHEM_IUPAC_CAS_NAME na na bmse001168 BMET001168 '[(2R)-2-hydroxy-3-tetradecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate' PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001168 BMET001168 '[(2R)-2-hydroxy-3-tetradecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate' PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001168 BMET001168 '[(2R)-2-hydroxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate' PUBCHEM_IUPAC_NAME na na bmse001168 BMET001168 '[(2R)-2-hydroxy-3-tetradecanoyloxypropyl] 2-trimethylazaniumylethyl phosphate' 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001168 BMET001168 '[(2R)-2-oxidanyl-3-tetradecanoyloxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate' PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001168 BMET001168 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 P31 P N 0 no 6.3301 -0.405 1 bmse001168 BMET001168 O29 O N 0 no 5.4641 -0.905 2 bmse001168 BMET001168 O28 O N 0 no 10.6603 0.095 3 bmse001168 BMET001168 O30 O N 0 no 7.1962 0.095 4 bmse001168 BMET001168 O25 O N 0 no 11.5263 -1.405 5 bmse001168 BMET001168 O24 O N 0 no 8.9282 1.095 6 bmse001168 BMET001168 O26 O N -1 no 5.8301 0.461 7 bmse001168 BMET001168 O27 O N 0 no 6.8301 -1.271 8 bmse001168 BMET001168 N23 N N 1 no 2.866 -0.405 9 bmse001168 BMET001168 C11 C N 0 no 16.7224 -0.405 10 bmse001168 BMET001168 C10 C N 0 no 17.5885 0.095 11 bmse001168 BMET001168 C12 C N 0 no 15.8564 0.095 12 bmse001168 BMET001168 C9 C N 0 no 18.4545 -0.405 13 bmse001168 BMET001168 C17 C N 0 no 3.732 -0.905 14 bmse001168 BMET001168 C13 C N 0 no 14.9904 -0.405 15 bmse001168 BMET001168 C8 C N 0 no 19.3205 0.095 16 bmse001168 BMET001168 C14 C N 0 no 14.1244 0.095 17 bmse001168 BMET001168 C7 C N 0 no 20.1865 -0.405 18 bmse001168 BMET001168 C2 C N 0 no 2.0 0.095 19 bmse001168 BMET001168 C3 C N 0 no 2.366 -1.271 20 bmse001168 BMET001168 C4 C N 0 no 3.366 0.461 21 bmse001168 BMET001168 C6 C N 0 no 21.0526 0.095 22 bmse001168 BMET001168 C15 C N 0 no 13.2583 -0.405 23 bmse001168 BMET001168 C18 C N 0 no 4.5981 -0.405 24 bmse001168 BMET001168 C5 C N 0 no 21.9186 -0.405 25 bmse001168 BMET001168 C16 C N 0 no 12.3923 0.095 26 bmse001168 BMET001168 C1 C N 0 no 22.7846 0.095 27 bmse001168 BMET001168 C22 C N 0 no 11.5263 -0.405 28 bmse001168 BMET001168 C21 C R 0 no 8.9282 0.095 29 bmse001168 BMET001168 C19 C N 0 no 9.7942 -0.405 30 bmse001168 BMET001168 C20 C N 0 no 8.0622 -0.405 31 bmse001168 BMET001168 H77 H N 0 no 16.3239 -0.8799 32 bmse001168 BMET001168 H56 H N 0 no 17.121 -0.8799 33 bmse001168 BMET001168 H57 H N 0 no 17.987 0.5699 34 bmse001168 BMET001168 H54 H N 0 no 17.1899 0.5699 35 bmse001168 BMET001168 H55 H N 0 no 16.2549 0.5699 36 bmse001168 BMET001168 H58 H N 0 no 15.4579 0.5699 37 bmse001168 BMET001168 H59 H N 0 no 18.056 -0.8799 38 bmse001168 BMET001168 H52 H N 0 no 18.853 -0.8799 39 bmse001168 BMET001168 H53 H N 0 no 3.3335 -1.38 40 bmse001168 BMET001168 H68 H N 0 no 4.1306 -1.38 41 bmse001168 BMET001168 H69 H N 0 no 14.5919 -0.8799 42 bmse001168 BMET001168 H60 H N 0 no 15.3889 -0.8799 43 bmse001168 BMET001168 H61 H N 0 no 19.719 0.5699 44 bmse001168 BMET001168 H50 H N 0 no 18.922 0.5699 45 bmse001168 BMET001168 H51 H N 0 no 14.5229 0.5699 46 bmse001168 BMET001168 H62 H N 0 no 13.7258 0.5699 47 bmse001168 BMET001168 H63 H N 0 no 19.788 -0.8799 48 bmse001168 BMET001168 H48 H N 0 no 20.5851 -0.8799 49 bmse001168 BMET001168 H49 H N 0 no 2.31 0.6319 50 bmse001168 BMET001168 H36 H N 0 no 1.8291 -0.961 51 bmse001168 BMET001168 H35 H N 0 no 1.4631 0.405 52 bmse001168 BMET001168 H37 H N 0 no 1.69 -0.4419 53 bmse001168 BMET001168 H39 H N 0 no 2.056 -1.808 54 bmse001168 BMET001168 H38 H N 0 no 2.903 -1.581 55 bmse001168 BMET001168 H40 H N 0 no 3.903 0.151 56 bmse001168 BMET001168 H41 H N 0 no 3.676 0.998 57 bmse001168 BMET001168 H43 H N 0 no 2.8291 0.771 58 bmse001168 BMET001168 H42 H N 0 no 21.4511 0.5699 59 bmse001168 BMET001168 H46 H N 0 no 20.654 0.5699 60 bmse001168 BMET001168 H47 H N 0 no 12.8598 -0.8799 61 bmse001168 BMET001168 H64 H N 0 no 13.6569 -0.8799 62 bmse001168 BMET001168 H65 H N 0 no 4.9966 0.0699 63 bmse001168 BMET001168 H70 H N 0 no 4.1996 0.0699 64 bmse001168 BMET001168 H71 H N 0 no 21.5201 -0.8799 65 bmse001168 BMET001168 H44 H N 0 no 22.3171 -0.8799 66 bmse001168 BMET001168 H45 H N 0 no 12.7908 0.5699 67 bmse001168 BMET001168 H66 H N 0 no 11.9938 0.5699 68 bmse001168 BMET001168 H67 H N 0 no 23.0946 -0.4419 69 bmse001168 BMET001168 H33 H N 0 no 23.3215 0.405 70 bmse001168 BMET001168 H32 H N 0 no 22.4746 0.6319 71 bmse001168 BMET001168 H34 H N 0 no 9.4651 0.405 72 bmse001168 BMET001168 H76 H N 0 no 9.3957 -0.8799 73 bmse001168 BMET001168 H72 H N 0 no 10.1928 -0.8799 74 bmse001168 BMET001168 H73 H N 0 no 7.6636 -0.8799 75 bmse001168 BMET001168 H74 H N 0 no 8.4607 -0.8799 76 bmse001168 BMET001168 H75 H N 0 no 9.4651 1.405 77 bmse001168 BMET001168 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 P31 O29 no N 1 bmse001168 BMET001168 2 covalent SING P31 O30 no N 2 bmse001168 BMET001168 3 covalent SING P31 O26 no N 3 bmse001168 BMET001168 4 covalent DOUB P31 O27 no N 4 bmse001168 BMET001168 5 covalent SING O29 C18 no N 5 bmse001168 BMET001168 6 ester SING O28 C22 no N 6 bmse001168 BMET001168 7 covalent SING O28 C19 no N 7 bmse001168 BMET001168 8 covalent SING O30 C20 no N 8 bmse001168 BMET001168 9 carbonyl DOUB O25 C22 no N 9 bmse001168 BMET001168 10 covalent SING C21 O24 no N 10 bmse001168 BMET001168 11 covalent SING O24 H75 no N 11 bmse001168 BMET001168 12 covalent SING N23 C17 no N 12 bmse001168 BMET001168 13 covalent SING N23 C2 no N 13 bmse001168 BMET001168 14 covalent SING N23 C3 no N 14 bmse001168 BMET001168 15 covalent SING N23 C4 no N 15 bmse001168 BMET001168 16 covalent SING C11 C10 no N 16 bmse001168 BMET001168 17 covalent SING C11 C12 no N 17 bmse001168 BMET001168 18 covalent SING C11 H77 no N 18 bmse001168 BMET001168 19 covalent SING C11 H56 no N 19 bmse001168 BMET001168 20 covalent SING C10 C9 no N 20 bmse001168 BMET001168 21 covalent SING C10 H57 no N 21 bmse001168 BMET001168 22 covalent SING C10 H54 no N 22 bmse001168 BMET001168 23 covalent SING C12 C13 no N 23 bmse001168 BMET001168 24 covalent SING C12 H55 no N 24 bmse001168 BMET001168 25 covalent SING C12 H58 no N 25 bmse001168 BMET001168 26 covalent SING C9 C8 no N 26 bmse001168 BMET001168 27 covalent SING C9 H59 no N 27 bmse001168 BMET001168 28 covalent SING C9 H52 no N 28 bmse001168 BMET001168 29 covalent SING C17 C18 no N 29 bmse001168 BMET001168 30 covalent SING C17 H53 no N 30 bmse001168 BMET001168 31 covalent SING C17 H68 no N 31 bmse001168 BMET001168 32 covalent SING C13 C14 no N 32 bmse001168 BMET001168 33 covalent SING C13 H69 no N 33 bmse001168 BMET001168 34 covalent SING C13 H60 no N 34 bmse001168 BMET001168 35 covalent SING C8 C7 no N 35 bmse001168 BMET001168 36 covalent SING C8 H61 no N 36 bmse001168 BMET001168 37 covalent SING C8 H50 no N 37 bmse001168 BMET001168 38 covalent SING C14 C15 no N 38 bmse001168 BMET001168 39 covalent SING C14 H51 no N 39 bmse001168 BMET001168 40 covalent SING C14 H62 no N 40 bmse001168 BMET001168 41 covalent SING C7 C6 no N 41 bmse001168 BMET001168 42 covalent SING C7 H63 no N 42 bmse001168 BMET001168 43 covalent SING C7 H48 no N 43 bmse001168 BMET001168 44 covalent SING C2 H49 no N 44 bmse001168 BMET001168 45 covalent SING C2 H35 no N 45 bmse001168 BMET001168 46 covalent SING C2 H37 no N 46 bmse001168 BMET001168 47 covalent SING C3 H36 no N 47 bmse001168 BMET001168 48 covalent SING C3 H39 no N 48 bmse001168 BMET001168 49 covalent SING C3 H38 no N 49 bmse001168 BMET001168 50 covalent SING C4 H40 no N 50 bmse001168 BMET001168 51 covalent SING C4 H41 no N 51 bmse001168 BMET001168 52 covalent SING C4 H43 no N 52 bmse001168 BMET001168 53 covalent SING C6 C5 no N 53 bmse001168 BMET001168 54 covalent SING C6 H42 no N 54 bmse001168 BMET001168 55 covalent SING C6 H46 no N 55 bmse001168 BMET001168 56 covalent SING C15 C16 no N 56 bmse001168 BMET001168 57 covalent SING C15 H47 no N 57 bmse001168 BMET001168 58 covalent SING C15 H64 no N 58 bmse001168 BMET001168 59 covalent SING C18 H65 no N 59 bmse001168 BMET001168 60 covalent SING C18 H70 no N 60 bmse001168 BMET001168 61 covalent SING C5 C1 no N 61 bmse001168 BMET001168 62 covalent SING C5 H71 no N 62 bmse001168 BMET001168 63 covalent SING C5 H44 no N 63 bmse001168 BMET001168 64 covalent SING C16 C22 no N 64 bmse001168 BMET001168 65 covalent SING C16 H45 no N 65 bmse001168 BMET001168 66 covalent SING C16 H66 no N 66 bmse001168 BMET001168 67 covalent SING C1 H67 no N 67 bmse001168 BMET001168 68 covalent SING C1 H33 no N 68 bmse001168 BMET001168 69 covalent SING C1 H32 no N 69 bmse001168 BMET001168 70 covalent SING C21 C19 no N 70 bmse001168 BMET001168 71 covalent SING C21 C20 no N 71 bmse001168 BMET001168 72 covalent SING C21 H34 no N 72 bmse001168 BMET001168 73 covalent SING C19 H76 no N 73 bmse001168 BMET001168 74 covalent SING C19 H72 no N 74 bmse001168 BMET001168 75 covalent SING C20 H73 no N 75 bmse001168 BMET001168 76 covalent SING C20 H74 no N 76 bmse001168 BMET001168 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_14162 . bmse001168 BMET001168 yes PubChem 460604 cid bmse001168 BMET001168 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 bmse001168 BMET001168 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001168 _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 '(2-hydroxy-3-tetradecanoyloxypropyl) 2-trimethylazaniumylethyl phosphate' 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM 'Avanti Polar Lipids' 1-myristoyl-2-hydroxy-sn-glycero-3-phosphocholine 855575P bmse001168 1 2 Chloroform-d . . . . . solvent 100.0 % . . . bmse001168 1 3 TMS . . . . . reference 0.05 % . . . bmse001168 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 bmse001168 _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 bmse001168 1 temperature 298 0.1 K bmse001168 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001168 _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 bmse001168 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001168 1 'data analysis' bmse001168 1 'peak picking' bmse001168 1 processing bmse001168 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001168 _Software.ID 2 _Software.Name NMRbot _Software.Version 20140114 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM http://www.nmrfam.wisc.edu/software/nmrbot/ bmse001168 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001168 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001168 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 bmse001168 _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 bmse001168 _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 bmse001168 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001168 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001168 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001168 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001168 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001168 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001168 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001168 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001168 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001168 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' bmse001168 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001168 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001168 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001168 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001168 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001168 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001168 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001168 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001168 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001168 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001168 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001168 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001168 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001168 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001168 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001168 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001168 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001168 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001168 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001168 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001168 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001168 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001168 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 bmse001168 _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 bmse001168 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001168 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 bmse001168 _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 bmse001168 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001168 1 3 '1D 13C' 1 $sample_1 bmse001168 1 4 '1D DEPT90' 1 $sample_1 bmse001168 1 5 '1D DEPT135' 1 $sample_1 bmse001168 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001168 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001168 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001168 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001168 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 bmse001168 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 10 1 1 1 BMET001168 C11 C 13 29.5676 4 bmse001168 1 2 11 1 1 1 BMET001168 C10 C 13 31.9941 4 bmse001168 1 3 12 1 1 1 BMET001168 C12 C 13 29.5676 4 bmse001168 1 4 13 1 1 1 BMET001168 C9 C 13 29.5676 4 bmse001168 1 5 14 1 1 1 BMET001168 C17 C 13 65.9412 1 bmse001168 1 6 15 1 1 1 BMET001168 C13 C 13 29.5676 4 bmse001168 1 7 16 1 1 1 BMET001168 C8 C 13 29.5676 4 bmse001168 1 8 17 1 1 1 BMET001168 C14 C 13 29.5676 4 bmse001168 1 9 18 1 1 1 BMET001168 C7 C 13 29.5676 4 bmse001168 1 10 19 1 1 1 BMET001168 C2 C 13 54.1706 1 bmse001168 1 11 20 1 1 1 BMET001168 C3 C 13 54.1706 1 bmse001168 1 12 21 1 1 1 BMET001168 C4 C 13 54.1706 1 bmse001168 1 13 22 1 1 1 BMET001168 C6 C 13 29.5676 4 bmse001168 1 14 23 1 1 1 BMET001168 C15 C 13 24.8494 1 bmse001168 1 15 24 1 1 1 BMET001168 C18 C 13 59.4115 1 bmse001168 1 16 25 1 1 1 BMET001168 C5 C 13 22.7823 1 bmse001168 1 17 26 1 1 1 BMET001168 C16 C 13 34.1511 1 bmse001168 1 18 27 1 1 1 BMET001168 C1 C 13 14.1098 1 bmse001168 1 19 28 1 1 1 BMET001168 C22 C 13 173.9365 1 bmse001168 1 20 29 1 1 1 BMET001168 C21 C 13 68.6402 1 bmse001168 1 21 30 1 1 1 BMET001168 C19 C 13 65.082 1 bmse001168 1 22 31 1 1 1 BMET001168 C20 C 13 66.9722 1 bmse001168 1 23 32 1 1 1 BMET001168 H77 H 1 1.2549 4 bmse001168 1 24 33 1 1 1 BMET001168 H56 H 1 1.2549 4 bmse001168 1 25 34 1 1 1 BMET001168 H57 H 1 1.2549 4 bmse001168 1 26 35 1 1 1 BMET001168 H54 H 1 1.2549 4 bmse001168 1 27 36 1 1 1 BMET001168 H55 H 1 1.2549 4 bmse001168 1 28 37 1 1 1 BMET001168 H58 H 1 1.2549 4 bmse001168 1 29 38 1 1 1 BMET001168 H59 H 1 1.2549 4 bmse001168 1 30 39 1 1 1 BMET001168 H52 H 1 1.2549 4 bmse001168 1 31 40 1 1 1 BMET001168 H53 H 1 3.7468 1 bmse001168 1 32 41 1 1 1 BMET001168 H68 H 1 3.7468 1 bmse001168 1 33 42 1 1 1 BMET001168 H69 H 1 1.2549 4 bmse001168 1 34 43 1 1 1 BMET001168 H60 H 1 1.2637 4 bmse001168 1 35 44 1 1 1 BMET001168 H61 H 1 1.2637 4 bmse001168 1 36 45 1 1 1 BMET001168 H50 H 1 1.2637 4 bmse001168 1 37 46 1 1 1 BMET001168 H51 H 1 1.2637 4 bmse001168 1 38 47 1 1 1 BMET001168 H62 H 1 1.2637 4 bmse001168 1 39 48 1 1 1 BMET001168 H63 H 1 1.2637 4 bmse001168 1 40 49 1 1 1 BMET001168 H48 H 1 1.2637 4 bmse001168 1 41 50 1 1 1 BMET001168 H49 H 1 3.2948 1 bmse001168 1 42 51 1 1 1 BMET001168 H36 H 1 3.2948 1 bmse001168 1 43 52 1 1 1 BMET001168 H35 H 1 3.2948 1 bmse001168 1 44 53 1 1 1 BMET001168 H37 H 1 3.2948 1 bmse001168 1 45 54 1 1 1 BMET001168 H39 H 1 3.2948 1 bmse001168 1 46 55 1 1 1 BMET001168 H38 H 1 3.2948 1 bmse001168 1 47 56 1 1 1 BMET001168 H40 H 1 3.2948 1 bmse001168 1 48 57 1 1 1 BMET001168 H41 H 1 3.2948 1 bmse001168 1 49 58 1 1 1 BMET001168 H43 H 1 3.2948 1 bmse001168 1 50 59 1 1 1 BMET001168 H42 H 1 1.2637 4 bmse001168 1 51 60 1 1 1 BMET001168 H46 H 1 1.2637 4 bmse001168 1 52 61 1 1 1 BMET001168 H47 H 1 1.5767 1 bmse001168 1 53 62 1 1 1 BMET001168 H64 H 1 1.5767 1 bmse001168 1 54 63 1 1 1 BMET001168 H65 H 1 4.3103 1 bmse001168 1 55 64 1 1 1 BMET001168 H70 H 1 4.3103 1 bmse001168 1 56 65 1 1 1 BMET001168 H71 H 1 1.2871 1 bmse001168 1 57 66 1 1 1 BMET001168 H44 H 1 1.2871 1 bmse001168 1 58 67 1 1 1 BMET001168 H45 H 1 2.305 1 bmse001168 1 59 68 1 1 1 BMET001168 H66 H 1 2.305 1 bmse001168 1 60 69 1 1 1 BMET001168 H67 H 1 0.8834 1 bmse001168 1 61 70 1 1 1 BMET001168 H33 H 1 0.8834 1 bmse001168 1 62 71 1 1 1 BMET001168 H32 H 1 0.8834 1 bmse001168 1 63 72 1 1 1 BMET001168 H34 H 1 3.942 1 bmse001168 1 64 73 1 1 1 BMET001168 H76 H 1 4.0648 1 bmse001168 1 65 74 1 1 1 BMET001168 H72 H 1 4.0648 1 bmse001168 1 66 75 1 1 1 BMET001168 H73 H 1 3.9058 1 bmse001168 1 67 76 1 1 1 BMET001168 H74 H 1 3.9058 1 bmse001168 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 bmse001168 1 1 2 bmse001168 1 1 3 bmse001168 1 1 4 bmse001168 1 1 6 bmse001168 1 1 7 bmse001168 1 1 8 bmse001168 1 1 9 bmse001168 1 1 13 bmse001168 1 2 23 bmse001168 1 2 24 bmse001168 1 2 25 bmse001168 1 2 26 bmse001168 1 2 27 bmse001168 1 2 28 bmse001168 1 2 29 bmse001168 1 2 30 bmse001168 1 2 33 bmse001168 1 2 34 bmse001168 1 2 35 bmse001168 1 2 36 bmse001168 1 2 37 bmse001168 1 2 38 bmse001168 1 2 39 bmse001168 1 2 40 bmse001168 1 2 50 bmse001168 1 2 51 bmse001168 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 bmse001168 _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' 16.0307 ppm bmse001168 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 bmse001168 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001168 1 2 bmse001168 1 3 bmse001168 1 4 bmse001168 1 5 bmse001168 1 6 bmse001168 1 7 bmse001168 1 8 bmse001168 1 9 bmse001168 1 10 bmse001168 1 11 bmse001168 1 12 bmse001168 1 13 bmse001168 1 14 bmse001168 1 15 bmse001168 1 16 bmse001168 1 17 bmse001168 1 18 bmse001168 1 19 bmse001168 1 20 bmse001168 1 21 bmse001168 1 22 bmse001168 1 23 bmse001168 1 24 bmse001168 1 25 bmse001168 1 26 bmse001168 1 27 bmse001168 1 28 bmse001168 1 29 bmse001168 1 30 bmse001168 1 31 bmse001168 1 32 bmse001168 1 33 bmse001168 1 34 bmse001168 1 35 bmse001168 1 36 bmse001168 1 37 bmse001168 1 38 bmse001168 1 39 bmse001168 1 40 bmse001168 1 41 bmse001168 1 42 bmse001168 1 43 bmse001168 1 44 bmse001168 1 45 bmse001168 1 46 bmse001168 1 47 bmse001168 1 48 bmse001168 1 49 bmse001168 1 50 bmse001168 1 51 bmse001168 1 52 bmse001168 1 53 bmse001168 1 54 bmse001168 1 55 bmse001168 1 56 bmse001168 1 57 bmse001168 1 58 bmse001168 1 59 bmse001168 1 60 bmse001168 1 61 bmse001168 1 62 bmse001168 1 63 bmse001168 1 64 bmse001168 1 65 bmse001168 1 66 bmse001168 1 67 bmse001168 1 68 bmse001168 1 69 bmse001168 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.11 'relative height' bmse001168 1 2 0.02 'relative height' bmse001168 1 3 0.02 'relative height' bmse001168 1 4 0.01 'relative height' bmse001168 1 5 0.18 'relative height' bmse001168 1 6 0.18 'relative height' bmse001168 1 7 0.14 'relative height' bmse001168 1 8 0.13 'relative height' bmse001168 1 9 0.09 'relative height' bmse001168 1 10 0.04 'relative height' bmse001168 1 11 0.02 'relative height' bmse001168 1 12 0.12 'relative height' bmse001168 1 13 0.10 'relative height' bmse001168 1 14 0.28 'relative height' bmse001168 1 15 0.38 'relative height' bmse001168 1 16 0.31 'relative height' bmse001168 1 17 0.13 'relative height' bmse001168 1 18 0.03 'relative height' bmse001168 1 19 0.04 'relative height' bmse001168 1 20 0.02 'relative height' bmse001168 1 21 2.59 'relative height' bmse001168 1 22 0.02 'relative height' bmse001168 1 23 0.01 'relative height' bmse001168 1 24 0.04 'relative height' bmse001168 1 25 0.00 'relative height' bmse001168 1 26 0.26 'relative height' bmse001168 1 27 0.45 'relative height' bmse001168 1 28 0.28 'relative height' bmse001168 1 29 0.04 'relative height' bmse001168 1 30 0.02 'relative height' bmse001168 1 31 0.01 'relative height' bmse001168 1 32 0.01 'relative height' bmse001168 1 33 0.01 'relative height' bmse001168 1 34 0.01 'relative height' bmse001168 1 35 0.00 'relative height' bmse001168 1 36 0.01 'relative height' bmse001168 1 37 0.33 'relative height' bmse001168 1 38 0.35 'relative height' bmse001168 1 39 0.18 'relative height' bmse001168 1 40 0.04 'relative height' bmse001168 1 41 0.02 'relative height' bmse001168 1 42 0.03 'relative height' bmse001168 1 43 0.02 'relative height' bmse001168 1 44 0.07 'relative height' bmse001168 1 45 0.25 'relative height' bmse001168 1 46 0.70 'relative height' bmse001168 1 47 0.83 'relative height' bmse001168 1 48 9.45 'relative height' bmse001168 1 49 2.03 'relative height' bmse001168 1 50 0.66 'relative height' bmse001168 1 51 2.01 'relative height' bmse001168 1 52 0.02 'relative height' bmse001168 1 53 0.02 'relative height' bmse001168 1 54 0.01 'relative height' bmse001168 1 55 0.01 'relative height' bmse001168 1 56 0.02 'relative height' bmse001168 1 57 0.01 'relative height' bmse001168 1 58 0.01 'relative height' bmse001168 1 59 0.02 'relative height' bmse001168 1 60 0.02 'relative height' bmse001168 1 61 0.03 'relative height' bmse001168 1 62 0.03 'relative height' bmse001168 1 63 0.04 'relative height' bmse001168 1 64 0.86 'relative height' bmse001168 1 65 2.27 'relative height' bmse001168 1 66 1.01 'relative height' bmse001168 1 67 0.05 'relative height' bmse001168 1 68 0.04 'relative height' bmse001168 1 69 0.02 'relative height' bmse001168 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 4.3239 bmse001168 1 2 1 4.2750 bmse001168 1 3 1 4.2466 bmse001168 1 4 1 4.2171 bmse001168 1 5 1 4.0840 bmse001168 1 6 1 4.0765 bmse001168 1 7 1 4.0639 bmse001168 1 8 1 4.0515 bmse001168 1 9 1 4.0392 bmse001168 1 10 1 4.0270 bmse001168 1 11 1 4.0147 bmse001168 1 12 1 3.9545 bmse001168 1 13 1 3.8415 bmse001168 1 14 1 3.7658 bmse001168 1 15 1 3.7519 bmse001168 1 16 1 3.7378 bmse001168 1 17 1 3.7237 bmse001168 1 18 1 3.6883 bmse001168 1 19 1 3.6233 bmse001168 1 20 1 3.4570 bmse001168 1 21 1 3.3148 bmse001168 1 22 1 3.1685 bmse001168 1 23 1 2.9829 bmse001168 1 24 1 2.7701 bmse001168 1 25 1 2.4461 bmse001168 1 26 1 2.3395 bmse001168 1 27 1 2.3246 bmse001168 1 28 1 2.3096 bmse001168 1 29 1 2.2932 bmse001168 1 30 1 2.2774 bmse001168 1 31 1 2.2612 bmse001168 1 32 1 2.0924 bmse001168 1 33 1 2.0802 bmse001168 1 34 1 1.7389 bmse001168 1 35 1 1.6789 bmse001168 1 36 1 1.6641 bmse001168 1 37 1 1.5896 bmse001168 1 38 1 1.4876 bmse001168 1 39 1 1.4837 bmse001168 1 40 1 1.4458 bmse001168 1 41 1 1.4027 bmse001168 1 42 1 1.3893 bmse001168 1 43 1 1.3692 bmse001168 1 44 1 1.3564 bmse001168 1 45 1 1.3302 bmse001168 1 46 1 1.3192 bmse001168 1 47 1 1.3098 bmse001168 1 48 1 1.2743 bmse001168 1 49 1 1.2659 bmse001168 1 50 1 1.2517 bmse001168 1 51 1 1.2385 bmse001168 1 52 1 1.1527 bmse001168 1 53 1 1.1116 bmse001168 1 54 1 1.0996 bmse001168 1 55 1 1.0355 bmse001168 1 56 1 1.0216 bmse001168 1 57 1 1.0074 bmse001168 1 58 1 0.9853 bmse001168 1 59 1 0.9707 bmse001168 1 60 1 0.9552 bmse001168 1 61 1 0.9403 bmse001168 1 62 1 0.9336 bmse001168 1 63 1 0.9255 bmse001168 1 64 1 0.9124 bmse001168 1 65 1 0.8988 bmse001168 1 66 1 0.8846 bmse001168 1 67 1 0.8623 bmse001168 1 68 1 0.8516 bmse001168 1 69 1 0.8289 bmse001168 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 bmse001168 _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' 236.7742 ppm bmse001168 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 bmse001168 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001168 3 2 bmse001168 3 3 bmse001168 3 4 bmse001168 3 5 bmse001168 3 6 bmse001168 3 7 bmse001168 3 8 bmse001168 3 9 bmse001168 3 10 bmse001168 3 11 bmse001168 3 12 bmse001168 3 13 bmse001168 3 14 bmse001168 3 15 bmse001168 3 16 bmse001168 3 17 bmse001168 3 18 bmse001168 3 19 bmse001168 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 0.07 'relative height' bmse001168 3 2 0.02 'relative height' bmse001168 3 3 0.02 'relative height' bmse001168 3 4 0.02 'relative height' bmse001168 3 5 0.04 'relative height' bmse001168 3 6 0.05 'relative height' bmse001168 3 7 0.17 'relative height' bmse001168 3 8 0.07 'relative height' bmse001168 3 9 0.23 'relative height' bmse001168 3 10 0.50 'relative height' bmse001168 3 11 0.28 'relative height' bmse001168 3 12 0.18 'relative height' bmse001168 3 13 0.14 'relative height' bmse001168 3 14 0.25 'relative height' bmse001168 3 15 0.14 'relative height' bmse001168 3 16 0.13 'relative height' bmse001168 3 17 0.13 'relative height' bmse001168 3 18 0.37 'relative height' bmse001168 3 19 0.25 'relative height' bmse001168 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 173.9365 bmse001168 3 2 1 68.6239 bmse001168 3 3 1 66.0600 bmse001168 3 4 1 65.2010 bmse001168 3 5 1 64.4603 bmse001168 3 6 1 58.4916 bmse001168 3 7 1 54.2283 bmse001168 3 8 1 34.1303 bmse001168 3 9 1 31.9523 bmse001168 3 10 1 29.7797 bmse001168 3 11 1 29.7229 bmse001168 3 12 1 29.6659 bmse001168 3 13 1 29.4952 bmse001168 3 14 1 29.4146 bmse001168 3 15 1 29.3258 bmse001168 3 16 1 25.3723 bmse001168 3 17 1 24.9404 bmse001168 3 18 1 22.7141 bmse001168 3 19 1 14.1482 bmse001168 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 28 173.9365 1 19 1 1 1 BMET001168 C22 bmse001168 3 17 1 23 24.9404 1 14 1 1 1 BMET001168 C15 bmse001168 3 18 1 25 22.7141 1 16 1 1 1 BMET001168 C5 bmse001168 3 19 1 27 14.1482 1 18 1 1 1 BMET001168 C1 bmse001168 3 2 1 29 68.6239 1 20 1 1 1 BMET001168 C21 bmse001168 3 3 1 31 66.0600 1 22 1 1 1 BMET001168 C20 bmse001168 3 4 1 14 65.2010 1 5 1 1 1 BMET001168 C17 bmse001168 3 5 1 30 64.4603 1 21 1 1 1 BMET001168 C19 bmse001168 3 6 1 24 58.4916 1 15 1 1 1 BMET001168 C18 bmse001168 3 7 1 20 54.2283 1 11 1 1 1 BMET001168 C3 bmse001168 3 8 1 26 34.1303 1 17 1 1 1 BMET001168 C16 bmse001168 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 bmse001168 _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' 236.7742 ppm bmse001168 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 bmse001168 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001168 4 2 bmse001168 4 3 bmse001168 4 4 bmse001168 4 5 bmse001168 4 6 bmse001168 4 7 bmse001168 4 8 bmse001168 4 9 bmse001168 4 10 bmse001168 4 11 bmse001168 4 12 bmse001168 4 13 bmse001168 4 14 bmse001168 4 15 bmse001168 4 16 bmse001168 4 17 bmse001168 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 -26.44 'relative height' bmse001168 4 2 23.00 'relative height' bmse001168 4 3 20.18 'relative height' bmse001168 4 4 30.22 'relative height' bmse001168 4 5 21.82 'relative height' bmse001168 4 6 -234.18 'relative height' bmse001168 4 7 82.93 'relative height' bmse001168 4 8 228.46 'relative height' bmse001168 4 9 462.70 'relative height' bmse001168 4 10 257.64 'relative height' bmse001168 4 11 135.89 'relative height' bmse001168 4 12 124.95 'relative height' bmse001168 4 13 201.20 'relative height' bmse001168 4 14 122.55 'relative height' bmse001168 4 15 138.87 'relative height' bmse001168 4 16 231.18 'relative height' bmse001168 4 17 -286.50 'relative height' bmse001168 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 68.6911 bmse001168 4 2 1 67.1426 bmse001168 4 3 1 66.0598 bmse001168 4 4 1 65.1998 bmse001168 4 5 1 59.4639 bmse001168 4 6 1 54.2444 bmse001168 4 7 1 34.1485 bmse001168 4 8 1 31.9727 bmse001168 4 9 1 29.7972 bmse001168 4 10 1 29.7402 bmse001168 4 11 1 29.6836 bmse001168 4 12 1 29.5150 bmse001168 4 13 1 29.4357 bmse001168 4 14 1 29.3435 bmse001168 4 15 1 24.9585 bmse001168 4 16 1 22.7314 bmse001168 4 17 1 14.1667 bmse001168 4 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 bmse001168 _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' 165.6393 ppm bmse001168 6 2 H 1 'Full H' 13.3375 ppm bmse001168 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 bmse001168 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001168 6 2 bmse001168 6 3 bmse001168 6 4 bmse001168 6 5 bmse001168 6 6 bmse001168 6 7 bmse001168 6 8 bmse001168 6 9 bmse001168 6 10 bmse001168 6 11 bmse001168 6 12 bmse001168 6 13 bmse001168 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 14190.73 'absolute height' bmse001168 6 2 10536.08 'absolute height' bmse001168 6 3 10417.54 'absolute height' bmse001168 6 4 26432.13 'absolute height' bmse001168 6 5 29837.91 'absolute height' bmse001168 6 6 21909.57 'absolute height' bmse001168 6 7 259052.26 'absolute height' bmse001168 6 8 32311.76 'absolute height' bmse001168 6 9 34729.32 'absolute height' bmse001168 6 10 302421.02 'absolute height' bmse001168 6 11 31832.75 'absolute height' bmse001168 6 12 24500.78 'absolute height' bmse001168 6 13 48369.88 'absolute height' bmse001168 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 68.5187 bmse001168 6 1 2 3.9420 bmse001168 6 2 1 66.9722 bmse001168 6 2 2 3.9058 bmse001168 6 3 1 66.9722 bmse001168 6 3 2 3.8137 bmse001168 6 4 1 65.9412 bmse001168 6 4 2 3.7468 bmse001168 6 5 1 65.0820 bmse001168 6 5 2 4.0648 bmse001168 6 6 1 59.4115 bmse001168 6 6 2 4.3103 bmse001168 6 7 1 54.1706 bmse001168 6 7 2 3.2948 bmse001168 6 8 1 34.1511 bmse001168 6 8 2 2.3050 bmse001168 6 9 1 31.9941 bmse001168 6 9 2 1.2549 bmse001168 6 10 1 29.5676 bmse001168 6 10 2 1.2637 bmse001168 6 11 1 24.8494 bmse001168 6 11 2 1.5767 bmse001168 6 12 1 22.7823 bmse001168 6 12 2 1.2871 bmse001168 6 13 1 14.1098 bmse001168 6 13 2 0.8834 bmse001168 6 stop_ save_