data_bmse001118 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001118 _Entry.Title ; sodium (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) sulfate ; _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 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. . . bmse001118 2 Lawrence Clos L. J. II bmse001118 3 Christopher Stancic C. . . bmse001118 4 Mark Anderson M. E. . bmse001118 5 John Markley J. L. . bmse001118 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 bmse001118 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001118 spectral_peak_list 5 bmse001118 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 19 bmse001118 '1H chemical shifts' 29 bmse001118 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 . bmse001118 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001118 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001118 _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. bmse001118 1 2 Tanya Barrett T. . bmse001118 1 3 Dennis Benson D. A. bmse001118 1 4 Stephen Bryant S. H. bmse001118 1 5 Kathi Canese K. . bmse001118 1 6 Vyacheslav Chetvenin V. . bmse001118 1 7 Deanna Church D. M. bmse001118 1 8 Michael DiCuccio M. . bmse001118 1 9 Ron Edgar R. . bmse001118 1 10 Scott Federhen S. . bmse001118 1 11 Lewis Geer L. Y. bmse001118 1 13 Yuri Kapustin Y. . bmse001118 1 14 Oleg Khovayko O. . bmse001118 1 15 David Landsman D. . bmse001118 1 16 David Lipman D. J. bmse001118 1 17 Thomas Madden T. L. bmse001118 1 18 Donna Maglott D. R. bmse001118 1 19 James Ostell J. . bmse001118 1 20 Vadim Miller V. . bmse001118 1 21 Kim Pruitt K. D. bmse001118 1 22 Gregory Schuler G. D. bmse001118 1 23 Edwin Sequeira E. . bmse001118 1 24 Steven Sherry S. T. bmse001118 1 25 Karl Sirotkin K. . bmse001118 1 26 Alexandre Souvorov A. . bmse001118 1 27 Grigory Starchenko G. . bmse001118 1 28 Roman Tatusov R. L. bmse001118 1 29 Tatiana Tatusova T. A. bmse001118 1 30 Lukas Wagner L. . bmse001118 1 31 Eugene Yaschenko E. . bmse001118 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001118 _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 bmse001118 2 2 M Jofre M. F. . bmse001118 2 3 James Ellinger J. J. . bmse001118 2 4 William Westler W. M. . bmse001118 2 5 John Markley J. L. . bmse001118 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001118 _Assembly.ID 1 _Assembly.Name 'sodium (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) sulfate' _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 'sodium (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) sulfate' 1 $entity_1 yes native no no bmse001118 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 BMET001118 H1 H bmse001118 1 2 1 1 1 1 BMET001118 C2 C bmse001118 1 3 1 1 1 1 BMET001118 C3 C bmse001118 1 4 1 1 1 1 BMET001118 C4 C bmse001118 1 5 1 1 1 1 BMET001118 C5 C bmse001118 1 6 1 1 1 1 BMET001118 H6 H bmse001118 1 7 1 1 1 1 BMET001118 C7 C bmse001118 1 8 1 1 1 1 BMET001118 H8 H bmse001118 1 9 1 1 1 1 BMET001118 C9 C bmse001118 1 10 1 1 1 1 BMET001118 C10 C bmse001118 1 11 1 1 1 1 BMET001118 C11 C bmse001118 1 12 1 1 1 1 BMET001118 O12 O bmse001118 1 13 1 1 1 1 BMET001118 C13 C bmse001118 1 14 1 1 1 1 BMET001118 C14 C bmse001118 1 15 1 1 1 1 BMET001118 C15 C bmse001118 1 16 1 1 1 1 BMET001118 C16 C bmse001118 1 17 1 1 1 1 BMET001118 C17 C bmse001118 1 18 1 1 1 1 BMET001118 H18 H bmse001118 1 19 1 1 1 1 BMET001118 C19 C bmse001118 1 20 1 1 1 1 BMET001118 C20 C bmse001118 1 21 1 1 1 1 BMET001118 C21 C bmse001118 1 22 1 1 1 1 BMET001118 C22 C bmse001118 1 23 1 1 1 1 BMET001118 C23 C bmse001118 1 24 1 1 1 1 BMET001118 H24 H bmse001118 1 25 1 1 1 1 BMET001118 O25 O bmse001118 1 26 1 1 1 1 BMET001118 S26 S bmse001118 1 27 1 1 1 1 BMET001118 O27 O bmse001118 1 28 1 1 1 1 BMET001118 O28 O bmse001118 1 29 1 1 1 1 BMET001118 O29 O bmse001118 1 30 1 1 1 1 BMET001118 C30 C bmse001118 1 31 1 1 1 1 BMET001118 Na31 Na bmse001118 1 32 1 1 1 1 BMET001118 H32 H bmse001118 1 33 1 1 1 1 BMET001118 H33 H bmse001118 1 34 1 1 1 1 BMET001118 H34 H bmse001118 1 35 1 1 1 1 BMET001118 H35 H bmse001118 1 36 1 1 1 1 BMET001118 H36 H bmse001118 1 37 1 1 1 1 BMET001118 H37 H bmse001118 1 38 1 1 1 1 BMET001118 H38 H bmse001118 1 39 1 1 1 1 BMET001118 H39 H bmse001118 1 40 1 1 1 1 BMET001118 H40 H bmse001118 1 41 1 1 1 1 BMET001118 H41 H bmse001118 1 42 1 1 1 1 BMET001118 H42 H bmse001118 1 43 1 1 1 1 BMET001118 H43 H bmse001118 1 44 1 1 1 1 BMET001118 H44 H bmse001118 1 45 1 1 1 1 BMET001118 H45 H bmse001118 1 46 1 1 1 1 BMET001118 H46 H bmse001118 1 47 1 1 1 1 BMET001118 H47 H bmse001118 1 48 1 1 1 1 BMET001118 H48 H bmse001118 1 49 1 1 1 1 BMET001118 H49 H bmse001118 1 50 1 1 1 1 BMET001118 H50 H bmse001118 1 51 1 1 1 1 BMET001118 H51 H bmse001118 1 52 1 1 1 1 BMET001118 H52 H bmse001118 1 53 1 1 1 1 BMET001118 H53 H bmse001118 1 54 1 1 1 1 BMET001118 H54 H bmse001118 1 55 1 1 1 1 BMET001118 H55 H bmse001118 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001118 _Entity.ID 1 _Entity.Name 'sodium (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) sulfate' _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 BMET001118 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 392.48533 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 BMET001118 $chem_comp_1 bmse001118 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 bmse001118 _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 bmse001118 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 bmse001118 _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' bmse001118 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 bmse001118 _Chem_comp.ID BMET001118 _Chem_comp.Provenance BMRB _Chem_comp.Name 'sodium (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) sulfate' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001118 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 55 _Chem_comp.Number_atoms_nh 26 _Chem_comp.InChI_code ; InChI=1S/C19H30O5S.Na/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18;/h12-16H,3-11H2,1-2H3,(H,21,22,23);/q;+1/p-1/t12-,13-,14+,15+,16+,18+,19+;/m1./s1 ; _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C19H29NaO5S _Chem_comp.Formula_weight 392.48533 _Chem_comp.Formula_mono_iso_wt_nat 392.163339309001 _Chem_comp.Formula_mono_iso_wt_13C 411.227081231001 _Chem_comp.Formula_mono_iso_wt_15N 392.163339309001 _Chem_comp.Formula_mono_iso_wt_13C_15N 411.227081231001 _Chem_comp.Image_file_name bmse001118.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001118.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 'Etiocholan-3alpha-ol-17-one sulfate sodium salt' name bmse001118 BMET001118 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 C12CCC3C4CCC(=O)C4(C)CCC3C1(C)CCC(OS(=O)(=O)[O-])C2.[Na+] SMILES RDKit 2015.09.2 bmse001118 BMET001118 CC12CCC3C(CCC4CC(OS(=O)(=O)[O-])CCC43C)C1CCC2=O.[Na+] SMILES_CANONICAL RDKit 2015.09.2 bmse001118 BMET001118 CZADSKBJSXZLIB-DXUXAWASSA-M INCHI_KEY OpenBabel 2.3.2 bmse001118 BMET001118 CZADSKBJSXZLIB-DXUXAWASSA-M INCHI_KEY RDKit 2015.09.2 bmse001118 BMET001118 C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]34C)[C@@H]1CCC2=O.[Na+] SMILES_ISOMERIC RDKit 2015.09.2 bmse001118 BMET001118 ; InChI=1S/C19H30O5S.Na/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18;/h12-16H,3-11H2,1-2H3,(H,21,22,23);/q;+1/p-1/t12-,13-,14+,15+,16+,18+,19+;/m1./s1 ; INCHI OpenBabel 2.3.2 bmse001118 BMET001118 ; InChI=1S/C19H30O5S.Na/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18;/h12-16H,3-11H2,1-2H3,(H,21,22,23);/q;+1/p-1/t12-,13-,14+,15+,16+,18+,19+;/m1./s1 ; INCHI RDKit 2015.09.2 bmse001118 BMET001118 ; InChI=1S/C19H30O5S.Na/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18;/h12-16H,3-11H2,1-2H3,(H,21,22,23);/q;+1/p-1/t12-,13-,14+,15+,16+,18+,19+;/m1./s1 ; INCHI ALATIS 1 bmse001118 BMET001118 O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)OS(=O)(=O)[O-].[Na+] SMILES OpenBabel 2.3.2 bmse001118 BMET001118 O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)OS(=O)(=O)[O-].[Na+] SMILES_CANONICAL OpenBabel 2.3.2 bmse001118 BMET001118 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 'sodium (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) sulfate' 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001118 BMET001118 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 H1 H N 0 no 7.3424 -2.3195 1 bmse001118 BMET001118 C2 C N 0 no 7.3391 -1.4695 2 bmse001118 BMET001118 C3 C N 0 no 8.2412 -1.9903 3 bmse001118 BMET001118 C4 C R 0 no 9.1392 -1.4626 4 bmse001118 BMET001118 C5 C S 0 no 9.1232 -0.4211 5 bmse001118 BMET001118 H6 H N 0 no 9.8626 -0.8404 6 bmse001118 BMET001118 C7 C N 0 no 9.9892 0.0789 7 bmse001118 BMET001118 H8 H N 0 no 10.0792 -0.7663 8 bmse001118 BMET001118 C9 C . 0 no 10.9354 -0.2258 9 bmse001118 BMET001118 C10 C S 0 no 11.519 0.5789 10 bmse001118 BMET001118 C11 C N 0 no 10.9354 1.3837 11 bmse001118 BMET001118 O12 O . 0 no 11.2461 2.3342 12 bmse001118 BMET001118 C13 C N 0 no 9.9892 1.0789 13 bmse001118 BMET001118 C14 C S 0 no 9.9892 2.0789 14 bmse001118 BMET001118 C15 C S 0 no 9.1232 1.5789 15 bmse001118 BMET001118 C16 C N 0 no 8.2572 1.0789 16 bmse001118 BMET001118 C17 C N 0 no 8.2572 0.0789 17 bmse001118 BMET001118 H18 H N 0 no 8.9933 0.5039 18 bmse001118 BMET001118 C19 C R 0 no 7.3472 -0.4279 19 bmse001118 BMET001118 C20 C . 0 no 7.3549 0.572 20 bmse001118 BMET001118 C21 C . 0 no 6.4203 0.1362 21 bmse001118 BMET001118 C22 C . 0 no 5.4724 -0.3918 22 bmse001118 BMET001118 C23 C . 0 no 5.4641 -1.4768 23 bmse001118 BMET001118 H24 H N 0 no 4.9289 -1.1637 24 bmse001118 BMET001118 O25 O . 0 no 4.5961 -1.9734 25 bmse001118 BMET001118 S26 S . 0 no 3.732 -1.4701 26 bmse001118 BMET001118 O27 O . 0 no 3.2287 -2.3342 27 bmse001118 BMET001118 O28 O . 0 no 4.2354 -0.606 28 bmse001118 BMET001118 O29 O . -1 no 2.8679 -0.9667 29 bmse001118 BMET001118 C30 C . 0 no 6.4037 -2.0193 30 bmse001118 BMET001118 Na31 Na . 1 no 2.0 -1.4634 31 bmse001118 BMET001118 H32 H N 0 no 7.8439 -2.4663 32 bmse001118 BMET001118 H33 H N 0 no 8.6422 -2.4632 33 bmse001118 BMET001118 H34 H N 0 no 9.3573 -2.043 34 bmse001118 BMET001118 H35 H N 0 no 9.7484 -1.3471 35 bmse001118 BMET001118 H36 H N 0 no 10.6844 -0.7927 36 bmse001118 BMET001118 H37 H N 0 no 11.4728 -0.535 37 bmse001118 BMET001118 H38 H N 0 no 11.9799 0.1642 38 bmse001118 BMET001118 H39 H N 0 no 11.9799 0.9936 39 bmse001118 BMET001118 H40 H N 0 no 10.6092 2.0789 40 bmse001118 BMET001118 H41 H N 0 no 9.9892 2.6989 41 bmse001118 BMET001118 H42 H N 0 no 9.3692 2.0789 42 bmse001118 BMET001118 H43 H N 0 no 9.5217 2.0539 43 bmse001118 BMET001118 H44 H N 0 no 8.7247 2.0539 44 bmse001118 BMET001118 H45 H N 0 no 8.0451 1.6615 45 bmse001118 BMET001118 H46 H N 0 no 7.6466 0.9713 46 bmse001118 BMET001118 H47 H N 0 no 7.9749 0.5673 47 bmse001118 BMET001118 H48 H N 0 no 7.3597 1.192 48 bmse001118 BMET001118 H49 H N 0 no 6.7349 0.5768 49 bmse001118 BMET001118 H50 H N 0 no 6.8285 0.6028 50 bmse001118 BMET001118 H51 H N 0 no 6.0304 0.6182 51 bmse001118 BMET001118 H52 H N 0 no 5.2679 0.1935 52 bmse001118 BMET001118 H53 H N 0 no 4.8608 -0.4932 53 bmse001118 BMET001118 H54 H N 0 no 6.0064 -2.4952 54 bmse001118 BMET001118 H55 H N 0 no 6.8047 -2.4921 55 bmse001118 BMET001118 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 C2 H1 no N 1 bmse001118 BMET001118 2 covalent SING C2 C3 no N 2 bmse001118 BMET001118 3 covalent SING C3 C4 no N 3 bmse001118 BMET001118 4 covalent SING C4 C5 no N 4 bmse001118 BMET001118 5 covalent SING C5 H6 no N 5 bmse001118 BMET001118 6 covalent SING C5 C7 no N 6 bmse001118 BMET001118 7 covalent SING C7 H8 no N 7 bmse001118 BMET001118 8 covalent SING C7 C9 no N 8 bmse001118 BMET001118 9 covalent SING C9 C10 no N 9 bmse001118 BMET001118 10 covalent SING C10 C11 no N 10 bmse001118 BMET001118 11 carbonyl DOUB C11 O12 no N 11 bmse001118 BMET001118 12 covalent SING C11 C13 no N 12 bmse001118 BMET001118 13 covalent SING C7 C13 no N 13 bmse001118 BMET001118 14 covalent SING C13 C14 no N 14 bmse001118 BMET001118 15 covalent SING C13 C15 no N 15 bmse001118 BMET001118 16 covalent SING C15 C16 no N 16 bmse001118 BMET001118 17 covalent SING C16 C17 no N 17 bmse001118 BMET001118 18 covalent SING C5 C17 no N 18 bmse001118 BMET001118 19 covalent SING C17 H18 no N 19 bmse001118 BMET001118 20 covalent SING C17 C19 no N 20 bmse001118 BMET001118 21 covalent SING C2 C19 no N 21 bmse001118 BMET001118 22 covalent SING C19 C20 no N 22 bmse001118 BMET001118 23 covalent SING C19 C21 no N 23 bmse001118 BMET001118 24 covalent SING C21 C22 no N 24 bmse001118 BMET001118 25 covalent SING C22 C23 no N 25 bmse001118 BMET001118 26 covalent SING C23 H24 no N 26 bmse001118 BMET001118 27 covalent SING C23 O25 no N 27 bmse001118 BMET001118 28 covalent SING O25 S26 no N 28 bmse001118 BMET001118 29 covalent DOUB S26 O27 no N 29 bmse001118 BMET001118 30 covalent DOUB S26 O28 no N 30 bmse001118 BMET001118 31 covalent SING S26 O29 no N 31 bmse001118 BMET001118 32 covalent SING C23 C30 no N 32 bmse001118 BMET001118 33 covalent SING C2 C30 no N 33 bmse001118 BMET001118 34 covalent SING C3 H32 no N 34 bmse001118 BMET001118 35 covalent SING C3 H33 no N 35 bmse001118 BMET001118 36 covalent SING C4 H34 no N 36 bmse001118 BMET001118 37 covalent SING C4 H35 no N 37 bmse001118 BMET001118 38 covalent SING C9 H36 no N 38 bmse001118 BMET001118 39 covalent SING C9 H37 no N 39 bmse001118 BMET001118 40 covalent SING C10 H38 no N 40 bmse001118 BMET001118 41 covalent SING C10 H39 no N 41 bmse001118 BMET001118 42 covalent SING C14 H40 no N 42 bmse001118 BMET001118 43 covalent SING C14 H41 no N 43 bmse001118 BMET001118 44 covalent SING C14 H42 no N 44 bmse001118 BMET001118 45 covalent SING C15 H43 no N 45 bmse001118 BMET001118 46 covalent SING C15 H44 no N 46 bmse001118 BMET001118 47 covalent SING C16 H45 no N 47 bmse001118 BMET001118 48 covalent SING C16 H46 no N 48 bmse001118 BMET001118 49 covalent SING C20 H47 no N 49 bmse001118 BMET001118 50 covalent SING C20 H48 no N 50 bmse001118 BMET001118 51 covalent SING C20 H49 no N 51 bmse001118 BMET001118 52 covalent SING C21 H50 no N 52 bmse001118 BMET001118 53 covalent SING C21 H51 no N 53 bmse001118 BMET001118 54 covalent SING C22 H52 no N 54 bmse001118 BMET001118 55 covalent SING C22 H53 no N 55 bmse001118 BMET001118 56 covalent SING C30 H54 no N 56 bmse001118 BMET001118 57 covalent SING C30 H55 no N 57 bmse001118 BMET001118 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 71308538 cid bmse001118 BMET001118 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 bmse001118 BMET001118 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001118 _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 'sodium (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) sulfate' 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich 'Etiocholan-3alpha-ol-17-one sulfate sodium salt' E-7875 bmse001118 1 2 DMSO . . . . . solvent 100.0 % . . . bmse001118 1 3 TMS . . . . . reference 0.05 % . . . bmse001118 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 bmse001118 _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 bmse001118 1 temperature 298 0.1 K bmse001118 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001118 _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 bmse001118 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001118 1 'data analysis' bmse001118 1 'peak picking' bmse001118 1 processing bmse001118 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001118 _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/ bmse001118 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001118 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001118 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 bmse001118 _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 bmse001118 _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 bmse001118 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001118 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001118 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001118 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001118 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001118 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001118 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001118 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001118 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001118 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' bmse001118 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001118 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001118 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001118 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001118 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001118 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001118 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001118 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001118 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001118 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001118 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001118 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001118 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001118 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001118 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001118 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001118 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001118 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001118 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001118 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001118 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001118 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001118 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001118 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 bmse001118 _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 bmse001118 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001118 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 bmse001118 _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 bmse001118 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001118 1 3 '1D 13C' 1 $sample_1 bmse001118 1 4 '1D DEPT90' 1 $sample_1 bmse001118 1 5 '1D DEPT135' 1 $sample_1 bmse001118 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001118 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001118 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001118 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001118 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 bmse001118 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 BMET001118 H1 H 1 1.3614 4 bmse001118 1 2 2 1 1 1 BMET001118 C2 C 13 40.286 4 bmse001118 1 3 3 1 1 1 BMET001118 C3 C 13 31.6953 4 bmse001118 1 4 4 1 1 1 BMET001118 C4 C 13 35.2258 4 bmse001118 1 5 5 1 1 1 BMET001118 C5 C 13 41.696 4 bmse001118 1 6 6 1 1 1 BMET001118 H6 H 1 1.4179 4 bmse001118 1 7 7 1 1 1 BMET001118 C7 C 13 50.6798 4 bmse001118 1 8 8 1 1 1 BMET001118 H8 H 1 1.5466 4 bmse001118 1 9 9 1 1 1 BMET001118 C9 C 13 35.5989 4 bmse001118 1 10 10 1 1 1 BMET001118 C10 C 13 19.6888 4 bmse001118 1 11 11 1 1 1 BMET001118 C11 C 13 219.9719 1 bmse001118 1 12 13 1 1 1 BMET001118 C13 C 13 47.1805 1 bmse001118 1 13 14 1 1 1 BMET001118 C14 C 13 13.6339 1 bmse001118 1 14 15 1 1 1 BMET001118 C15 C 13 21.5518 4 bmse001118 1 15 16 1 1 1 BMET001118 C16 C 13 25.0238 4 bmse001118 1 16 17 1 1 1 BMET001118 C17 C 13 34.986 4 bmse001118 1 17 18 1 1 1 BMET001118 H18 H 1 1.3701 4 bmse001118 1 18 19 1 1 1 BMET001118 C19 C 13 34.3182 1 bmse001118 1 19 20 1 1 1 BMET001118 C20 C 13 23.2031 1 bmse001118 1 20 21 1 1 1 BMET001118 C21 C 13 26.7174 4 bmse001118 1 21 22 1 1 1 BMET001118 C22 C 13 27.7336 4 bmse001118 1 22 23 1 1 1 BMET001118 C23 C 13 75.5813 1 bmse001118 1 23 24 1 1 1 BMET001118 H24 H 1 3.9778 1 bmse001118 1 24 30 1 1 1 BMET001118 C30 C 13 33.3473 4 bmse001118 1 25 32 1 1 1 BMET001118 H32 H 1 0.9427 4 bmse001118 1 26 33 1 1 1 BMET001118 H33 H 1 1.1519 4 bmse001118 1 27 34 1 1 1 BMET001118 H34 H 1 1.201 4 bmse001118 1 28 35 1 1 1 BMET001118 H35 H 1 1.2015 4 bmse001118 1 29 36 1 1 1 BMET001118 H36 H 1 1.2467 4 bmse001118 1 30 37 1 1 1 BMET001118 H37 H 1 1.2537 4 bmse001118 1 31 38 1 1 1 BMET001118 H38 H 1 1.4504 4 bmse001118 1 32 39 1 1 1 BMET001118 H39 H 1 1.4714 4 bmse001118 1 33 40 1 1 1 BMET001118 H40 H 1 0.7831 1 bmse001118 1 34 41 1 1 1 BMET001118 H41 H 1 0.7831 1 bmse001118 1 35 42 1 1 1 BMET001118 H42 H 1 0.7831 1 bmse001118 1 36 43 1 1 1 BMET001118 H43 H 1 1.5101 4 bmse001118 1 37 44 1 1 1 BMET001118 H44 H 1 1.6021 4 bmse001118 1 38 45 1 1 1 BMET001118 H45 H 1 1.6483 4 bmse001118 1 39 46 1 1 1 BMET001118 H46 H 1 1.6729 4 bmse001118 1 40 47 1 1 1 BMET001118 H47 H 1 0.9201 1 bmse001118 1 41 48 1 1 1 BMET001118 H48 H 1 0.9201 1 bmse001118 1 42 49 1 1 1 BMET001118 H49 H 1 0.9201 1 bmse001118 1 43 50 1 1 1 BMET001118 H50 H 1 1.7243 4 bmse001118 1 44 51 1 1 1 BMET001118 H51 H 1 1.7314 4 bmse001118 1 45 52 1 1 1 BMET001118 H52 H 1 1.8402 4 bmse001118 1 46 53 1 1 1 BMET001118 H53 H 1 1.8612 4 bmse001118 1 47 54 1 1 1 BMET001118 H54 H 1 2.018 4 bmse001118 1 48 55 1 1 1 BMET001118 H55 H 1 2.3846 4 bmse001118 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 bmse001118 1 1 6 bmse001118 1 1 8 bmse001118 1 1 17 bmse001118 1 2 2 bmse001118 1 2 5 bmse001118 1 2 7 bmse001118 1 2 16 bmse001118 1 3 3 bmse001118 1 3 4 bmse001118 1 3 9 bmse001118 1 3 10 bmse001118 1 3 14 bmse001118 1 3 15 bmse001118 1 3 20 bmse001118 1 3 21 bmse001118 1 3 24 bmse001118 1 4 25 bmse001118 1 4 26 bmse001118 1 4 27 bmse001118 1 4 28 bmse001118 1 4 29 bmse001118 1 4 30 bmse001118 1 4 31 bmse001118 1 4 32 bmse001118 1 4 36 bmse001118 1 4 37 bmse001118 1 4 38 bmse001118 1 4 39 bmse001118 1 4 43 bmse001118 1 4 44 bmse001118 1 4 45 bmse001118 1 4 46 bmse001118 1 4 47 bmse001118 1 4 48 bmse001118 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 bmse001118 _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 bmse001118 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 bmse001118 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001118 1 2 bmse001118 1 3 bmse001118 1 4 bmse001118 1 5 bmse001118 1 6 bmse001118 1 7 bmse001118 1 8 bmse001118 1 9 bmse001118 1 10 bmse001118 1 11 bmse001118 1 12 bmse001118 1 13 bmse001118 1 14 bmse001118 1 15 bmse001118 1 16 bmse001118 1 17 bmse001118 1 18 bmse001118 1 19 bmse001118 1 20 bmse001118 1 21 bmse001118 1 22 bmse001118 1 23 bmse001118 1 24 bmse001118 1 25 bmse001118 1 26 bmse001118 1 27 bmse001118 1 28 bmse001118 1 29 bmse001118 1 30 bmse001118 1 31 bmse001118 1 32 bmse001118 1 33 bmse001118 1 34 bmse001118 1 35 bmse001118 1 36 bmse001118 1 37 bmse001118 1 38 bmse001118 1 39 bmse001118 1 40 bmse001118 1 41 bmse001118 1 42 bmse001118 1 43 bmse001118 1 44 bmse001118 1 45 bmse001118 1 46 bmse001118 1 47 bmse001118 1 48 bmse001118 1 49 bmse001118 1 50 bmse001118 1 51 bmse001118 1 52 bmse001118 1 53 bmse001118 1 54 bmse001118 1 55 bmse001118 1 56 bmse001118 1 57 bmse001118 1 58 bmse001118 1 59 bmse001118 1 60 bmse001118 1 61 bmse001118 1 62 bmse001118 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 0.19 'relative height' bmse001118 1 2 0.26 'relative height' bmse001118 1 3 0.33 'relative height' bmse001118 1 4 0.23 'relative height' bmse001118 1 5 0.17 'relative height' bmse001118 1 6 0.18 'relative height' bmse001118 1 7 0.22 'relative height' bmse001118 1 8 0.21 'relative height' bmse001118 1 9 0.27 'relative height' bmse001118 1 10 0.19 'relative height' bmse001118 1 11 0.22 'relative height' bmse001118 1 12 0.15 'relative height' bmse001118 1 13 0.22 'relative height' bmse001118 1 14 0.17 'relative height' bmse001118 1 15 0.18 'relative height' bmse001118 1 16 0.21 'relative height' bmse001118 1 17 0.25 'relative height' bmse001118 1 18 0.33 'relative height' bmse001118 1 19 0.15 'relative height' bmse001118 1 20 0.47 'relative height' bmse001118 1 21 0.24 'relative height' bmse001118 1 22 0.26 'relative height' bmse001118 1 23 0.20 'relative height' bmse001118 1 24 0.20 'relative height' bmse001118 1 25 0.31 'relative height' bmse001118 1 26 0.25 'relative height' bmse001118 1 27 0.23 'relative height' bmse001118 1 28 0.15 'relative height' bmse001118 1 29 0.15 'relative height' bmse001118 1 30 0.13 'relative height' bmse001118 1 31 0.19 'relative height' bmse001118 1 32 0.25 'relative height' bmse001118 1 33 0.16 'relative height' bmse001118 1 34 0.18 'relative height' bmse001118 1 35 0.29 'relative height' bmse001118 1 36 0.28 'relative height' bmse001118 1 37 0.24 'relative height' bmse001118 1 38 0.36 'relative height' bmse001118 1 39 0.24 'relative height' bmse001118 1 40 0.20 'relative height' bmse001118 1 41 0.20 'relative height' bmse001118 1 42 0.27 'relative height' bmse001118 1 43 0.20 'relative height' bmse001118 1 44 0.20 'relative height' bmse001118 1 45 0.31 'relative height' bmse001118 1 46 0.25 'relative height' bmse001118 1 47 0.25 'relative height' bmse001118 1 48 0.27 'relative height' bmse001118 1 49 0.25 'relative height' bmse001118 1 50 0.27 'relative height' bmse001118 1 51 0.32 'relative height' bmse001118 1 52 0.34 'relative height' bmse001118 1 53 0.26 'relative height' bmse001118 1 54 0.49 'relative height' bmse001118 1 55 0.17 'relative height' bmse001118 1 56 0.15 'relative height' bmse001118 1 57 0.14 'relative height' bmse001118 1 58 0.14 'relative height' bmse001118 1 59 0.18 'relative height' bmse001118 1 60 0.19 'relative height' bmse001118 1 61 3.44 'relative height' bmse001118 1 62 3.33 'relative height' bmse001118 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 3.9709 bmse001118 1 2 1 2.5095 bmse001118 1 3 1 2.5060 bmse001118 1 4 1 2.5026 bmse001118 1 5 1 2.4007 bmse001118 1 6 1 2.3840 bmse001118 1 7 1 2.3624 bmse001118 1 8 1 2.3455 bmse001118 1 9 1 2.0271 bmse001118 1 10 1 2.0085 bmse001118 1 11 1 1.9888 bmse001118 1 12 1 1.8631 bmse001118 1 13 1 1.8523 bmse001118 1 14 1 1.8448 bmse001118 1 15 1 1.8407 bmse001118 1 16 1 1.8344 bmse001118 1 17 1 1.8246 bmse001118 1 18 1 1.7244 bmse001118 1 19 1 1.7145 bmse001118 1 20 1 1.7027 bmse001118 1 21 1 1.6791 bmse001118 1 22 1 1.6557 bmse001118 1 23 1 1.6446 bmse001118 1 24 1 1.6406 bmse001118 1 25 1 1.6296 bmse001118 1 26 1 1.6234 bmse001118 1 27 1 1.5994 bmse001118 1 28 1 1.5918 bmse001118 1 29 1 1.5738 bmse001118 1 30 1 1.5450 bmse001118 1 31 1 1.5225 bmse001118 1 32 1 1.5052 bmse001118 1 33 1 1.4918 bmse001118 1 34 1 1.4830 bmse001118 1 35 1 1.4746 bmse001118 1 36 1 1.4671 bmse001118 1 37 1 1.4560 bmse001118 1 38 1 1.4496 bmse001118 1 39 1 1.4432 bmse001118 1 40 1 1.4373 bmse001118 1 41 1 1.4311 bmse001118 1 42 1 1.4253 bmse001118 1 43 1 1.4155 bmse001118 1 44 1 1.4077 bmse001118 1 45 1 1.3684 bmse001118 1 46 1 1.3574 bmse001118 1 47 1 1.3473 bmse001118 1 48 1 1.3433 bmse001118 1 49 1 1.3365 bmse001118 1 50 1 1.2459 bmse001118 1 51 1 1.2186 bmse001118 1 52 1 1.2017 bmse001118 1 53 1 1.1959 bmse001118 1 54 1 1.1862 bmse001118 1 55 1 1.1714 bmse001118 1 56 1 1.1526 bmse001118 1 57 1 1.1465 bmse001118 1 58 1 0.9558 bmse001118 1 59 1 0.9341 bmse001118 1 60 1 0.9279 bmse001118 1 61 1 0.9066 bmse001118 1 62 1 0.7651 bmse001118 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 bmse001118 _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' 248.61 ppm bmse001118 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 bmse001118 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001118 3 2 bmse001118 3 3 bmse001118 3 4 bmse001118 3 5 bmse001118 3 6 bmse001118 3 7 bmse001118 3 8 bmse001118 3 9 bmse001118 3 10 bmse001118 3 11 bmse001118 3 12 bmse001118 3 13 bmse001118 3 14 bmse001118 3 15 bmse001118 3 16 bmse001118 3 17 bmse001118 3 18 bmse001118 3 19 bmse001118 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 0.84 'relative height' bmse001118 3 2 1.24 'relative height' bmse001118 3 3 1.22 'relative height' bmse001118 3 4 1.78 'relative height' bmse001118 3 5 1.80 'relative height' bmse001118 3 6 1.45 'relative height' bmse001118 3 7 0.93 'relative height' bmse001118 3 8 1.27 'relative height' bmse001118 3 9 1.67 'relative height' bmse001118 3 10 1.38 'relative height' bmse001118 3 11 1.17 'relative height' bmse001118 3 12 1.17 'relative height' bmse001118 3 13 1.08 'relative height' bmse001118 3 14 1.09 'relative height' bmse001118 3 15 0.94 'relative height' bmse001118 3 16 2.16 'relative height' bmse001118 3 17 1.17 'relative height' bmse001118 3 18 1.09 'relative height' bmse001118 3 19 1.33 'relative height' bmse001118 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 1 219.9719 bmse001118 3 2 1 75.5724 bmse001118 3 3 1 50.6040 bmse001118 3 4 1 47.1805 bmse001118 3 5 1 41.6336 bmse001118 3 6 1 40.0943 bmse001118 3 7 1 35.4144 bmse001118 3 8 1 35.0932 bmse001118 3 9 1 34.8357 bmse001118 3 10 1 34.3182 bmse001118 3 11 1 33.2864 bmse001118 3 12 1 31.4905 bmse001118 3 13 1 27.6517 bmse001118 3 14 1 26.5866 bmse001118 3 15 1 24.9605 bmse001118 3 16 1 23.1354 bmse001118 3 17 1 21.4282 bmse001118 3 18 1 19.6903 bmse001118 3 19 1 13.4373 bmse001118 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 11 219.9719 1 11 1 1 1 BMET001118 C11 bmse001118 3 10 1 19 34.3182 1 18 1 1 1 BMET001118 C19 bmse001118 3 16 1 20 23.1354 1 19 1 1 1 BMET001118 C20 bmse001118 3 19 1 14 13.4373 1 13 1 1 1 BMET001118 C14 bmse001118 3 2 1 23 75.5724 1 22 1 1 1 BMET001118 C23 bmse001118 3 4 1 13 47.1805 1 12 1 1 1 BMET001118 C13 bmse001118 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 bmse001118 _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 bmse001118 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 bmse001118 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001118 4 2 bmse001118 4 3 bmse001118 4 4 bmse001118 4 5 bmse001118 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 14.01 'relative height' bmse001118 4 2 10.09 'relative height' bmse001118 4 3 15.00 'relative height' bmse001118 4 4 14.10 'relative height' bmse001118 4 5 12.15 'relative height' bmse001118 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 75.5860 bmse001118 4 2 1 50.6168 bmse001118 4 3 1 41.6426 bmse001118 4 4 1 40.1037 bmse001118 4 5 1 34.8432 bmse001118 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 bmse001118 _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 bmse001118 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 bmse001118 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001118 5 2 bmse001118 5 3 bmse001118 5 4 bmse001118 5 5 bmse001118 5 6 bmse001118 5 7 bmse001118 5 8 bmse001118 5 9 bmse001118 5 10 bmse001118 5 11 bmse001118 5 12 bmse001118 5 13 bmse001118 5 14 bmse001118 5 15 bmse001118 5 16 bmse001118 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 13.43 'relative height' bmse001118 5 2 9.97 'relative height' bmse001118 5 3 14.61 'relative height' bmse001118 5 4 13.84 'relative height' bmse001118 5 5 -9.35 'relative height' bmse001118 5 6 -9.47 'relative height' bmse001118 5 7 12.17 'relative height' bmse001118 5 8 -8.89 'relative height' bmse001118 5 9 -9.89 'relative height' bmse001118 5 10 -10.28 'relative height' bmse001118 5 11 -9.73 'relative height' bmse001118 5 12 -8.97 'relative height' bmse001118 5 13 13.98 'relative height' bmse001118 5 14 -9.12 'relative height' bmse001118 5 15 -8.36 'relative height' bmse001118 5 16 15.00 'relative height' bmse001118 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 75.6002 bmse001118 5 2 1 50.6309 bmse001118 5 3 1 41.6565 bmse001118 5 4 1 40.1177 bmse001118 5 5 1 35.4359 bmse001118 5 6 1 35.1154 bmse001118 5 7 1 34.8571 bmse001118 5 8 1 33.3067 bmse001118 5 9 1 31.5114 bmse001118 5 10 1 27.6731 bmse001118 5 11 1 26.6047 bmse001118 5 12 1 24.9790 bmse001118 5 13 1 23.1564 bmse001118 5 14 1 21.4461 bmse001118 5 15 1 19.7091 bmse001118 5 16 1 13.4520 bmse001118 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 bmse001118 _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 bmse001118 6 2 H 1 'Full H' 12.99 ppm bmse001118 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 bmse001118 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001118 6 2 bmse001118 6 3 bmse001118 6 4 bmse001118 6 5 bmse001118 6 6 bmse001118 6 7 bmse001118 6 8 bmse001118 6 9 bmse001118 6 10 bmse001118 6 11 bmse001118 6 12 bmse001118 6 13 bmse001118 6 14 bmse001118 6 15 bmse001118 6 16 bmse001118 6 17 bmse001118 6 18 bmse001118 6 19 bmse001118 6 20 bmse001118 6 21 bmse001118 6 22 bmse001118 6 23 bmse001118 6 24 bmse001118 6 25 bmse001118 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 91805.33 'absolute height' bmse001118 6 2 63251.05 'absolute height' bmse001118 6 3 61750.14 'absolute height' bmse001118 6 4 61175.24 'absolute height' bmse001118 6 5 65038.32 'absolute height' bmse001118 6 6 89659.01 'absolute height' bmse001118 6 7 88333.87 'absolute height' bmse001118 6 8 86751.79 'absolute height' bmse001118 6 9 51554.00 'absolute height' bmse001118 6 10 56145.54 'absolute height' bmse001118 6 11 69864.27 'absolute height' bmse001118 6 12 53257.98 'absolute height' bmse001118 6 13 57174.40 'absolute height' bmse001118 6 14 43402.66 'absolute height' bmse001118 6 15 65813.51 'absolute height' bmse001118 6 16 55051.25 'absolute height' bmse001118 6 17 51150.98 'absolute height' bmse001118 6 18 40465.96 'absolute height' bmse001118 6 19 62457.11 'absolute height' bmse001118 6 20 323576.85 'absolute height' bmse001118 6 21 333388.49 'absolute height' bmse001118 6 22 37238.68 'absolute height' bmse001118 6 23 67495.13 'absolute height' bmse001118 6 24 66033.26 'absolute height' bmse001118 6 25 63368.98 'absolute height' bmse001118 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 75.5813 bmse001118 6 1 2 3.9778 bmse001118 6 2 1 50.6798 bmse001118 6 2 2 1.3614 bmse001118 6 3 1 41.6960 bmse001118 6 3 2 1.3701 bmse001118 6 4 1 40.2860 bmse001118 6 4 2 1.4179 bmse001118 6 5 1 35.2258 bmse001118 6 5 2 0.9427 bmse001118 6 6 1 31.6953 bmse001118 6 6 2 1.2015 bmse001118 6 7 1 31.6553 bmse001118 6 7 2 1.6483 bmse001118 6 8 1 33.3207 bmse001118 6 8 2 1.6021 bmse001118 6 9 1 33.3473 bmse001118 6 9 2 1.6729 bmse001118 6 10 1 34.9860 bmse001118 6 10 2 1.5466 bmse001118 6 11 1 35.2258 bmse001118 6 11 2 1.7314 bmse001118 6 12 1 35.5989 bmse001118 6 12 2 2.0180 bmse001118 6 13 1 35.5989 bmse001118 6 13 2 2.3846 bmse001118 6 14 1 27.7336 bmse001118 6 14 2 1.2467 bmse001118 6 15 1 27.7336 bmse001118 6 15 2 1.7243 bmse001118 6 16 1 26.7174 bmse001118 6 16 2 1.2537 bmse001118 6 17 1 26.6751 bmse001118 6 17 2 1.8402 bmse001118 6 18 1 25.0238 bmse001118 6 18 2 1.1519 bmse001118 6 19 1 25.0238 bmse001118 6 19 2 1.5101 bmse001118 6 20 1 23.2031 bmse001118 6 20 2 0.9201 bmse001118 6 21 1 13.6339 bmse001118 6 21 2 0.7831 bmse001118 6 22 1 21.5518 bmse001118 6 22 2 1.4504 bmse001118 6 23 1 21.5518 bmse001118 6 23 2 1.8612 bmse001118 6 24 1 19.6888 bmse001118 6 24 2 1.2010 bmse001118 6 25 1 19.7311 bmse001118 6 25 2 1.4714 bmse001118 6 stop_ save_