data_bmse000650 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000650 _Entry.Title cholic_acid _Entry.Version_type update _Entry.Submission_date 2009-11-03 _Entry.Accession_date 2009-11-03 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2009-11-03 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000650 _Entry.BMRB_internal_directory_name cholic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000650 2 Mark Anderson E. bmse000650 3 John Markley L. bmse000650 4 Ravi Rapolu ? bmse000650 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000650 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000650 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 24 bmse000650 '1H chemical shifts' 38 bmse000650 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 . . 2009-11-03 2009-11-03 original BMRB 'Original spectra from MMC' bmse000650 2 . . 2010-04-20 2009-11-03 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000650 3 . . 2010-11-12 2009-11-03 update BMRB 'Reset sweep widths to those found in parameter files' bmse000650 4 . . 2010-11-12 2009-11-03 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000650 5 . . 2010-11-30 2009-11-03 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000650 6 . . 2011-03-04 2009-11-03 update BMRB 'Fixed peak list ID issue' bmse000650 7 . . 2011-04-04 2009-11-03 update BMRB 'Added Provenance tag to chem_comp' bmse000650 8 . . 2011-04-11 2009-11-03 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000650 9 . . 2011-09-09 2009-11-03 update BMRB 'Brought up to date with latest Dictionary' bmse000650 10 . . 2011-12-14 2009-11-03 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000650 11 . . 2012-09-13 2009-11-03 update BMRB 'Added PubChem SID 111677789 to database loop' bmse000650 12 . . 2012-10-17 2009-11-03 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000650 13 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000650 14 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000650 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000650 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 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 D. Wheeler D. L. bmse000650 1 2 T. Barrett T. ? bmse000650 1 3 D. Benson D. A. bmse000650 1 4 S. Bryant S. H. bmse000650 1 5 K. Canese K. ? bmse000650 1 6 V. Chetvenin V. ? bmse000650 1 7 D. Church D. M. bmse000650 1 8 M. DiCuccio M. ? bmse000650 1 9 R. Edgar R. ? bmse000650 1 10 S. Federhen S. ? bmse000650 1 11 L. Geer L. Y. bmse000650 1 12 W. Helmberg W. ? bmse000650 1 13 Y. Kapustin Y. ? bmse000650 1 14 D. Kenton D. L. bmse000650 1 15 O. Khovayko O. ? bmse000650 1 16 D. Lipman D. J. bmse000650 1 17 T. Madden T. L. bmse000650 1 18 D. Maglott D. R. bmse000650 1 19 J. Ostell J. ? bmse000650 1 20 K. Pruitt K. D. bmse000650 1 21 G. Schuler G. D. bmse000650 1 22 L. Schriml L. M. bmse000650 1 23 E. Sequeira E. ? bmse000650 1 24 S. Sherry S. T. bmse000650 1 25 K. Sirotkin K. ? bmse000650 1 26 A. Souvorov A. ? bmse000650 1 27 G. Starchenko G. ? bmse000650 1 28 T. Suzek T. O. bmse000650 1 29 R. Tatusov R. ? bmse000650 1 30 T. Tatusova T. A. bmse000650 1 31 L. Bagner L. ? bmse000650 1 32 E. Yaschenko E. ? bmse000650 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000650 _Assembly.ID 1 _Assembly.Name 'cholic acid' _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' 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 'cholic acid' 1 $cholic-acid yes native no no bmse000650 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cholic-acid _Entity.Sf_category entity _Entity.Sf_framecode cholic-acid _Entity.Entry_ID bmse000650 _Entity.ID 1 _Entity.Name 'cholic acid' _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.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000650 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 bmse000650 _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.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $cholic-acid n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000650 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 bmse000650 _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 $cholic-acid 'chemical synthesis' bmse000650 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 bmse000650 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'cholic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000650 _Chem_comp.InChI_code InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C24 H40 O5' _Chem_comp.Formula_weight 408.5714 _Chem_comp.Formula_mono_iso_wt_nat 408.2875743945 _Chem_comp.Formula_mono_iso_wt_13C 432.3680905017 _Chem_comp.Formula_mono_iso_wt_15N 408.2875743945 _Chem_comp.Formula_mono_iso_wt_13C_15N 432.3680905017 _Chem_comp.Image_file_name bmse000650.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000650.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 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanate synonym bmse000650 1 '(3alpha,5beta,7alpha,8x,12alpha)-3,7,12-trihydroxycholan-24-oic acid' synonym bmse000650 1 '3alpha,7alpha,12alpha-trihydroxy-5beta-cholanic acid' synonym bmse000650 1 CHD synonym bmse000650 1 Cholate synonym bmse000650 1 'Cholic acid' synonym bmse000650 1 'Cholanic acid' synonym bmse000650 1 Cholsaeure synonym bmse000650 1 'Cholic Acid' synonym bmse000650 1 '(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-oic acid' synonym bmse000650 1 '3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid' synonym bmse000650 1 '3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid' synonym bmse000650 1 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 ; InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 ; INCHI na na bmse000650 1 InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHI ALATIS 3.003 bmse000650 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID ; (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid ; PUBCHEM_IUPAC_NAME bmse000650 1 ; (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000650 1 ; (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000650 1 ; (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid ; PUBCHEM_IUPAC_CAS_NAME bmse000650 1 ; (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000650 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C bmse000650 1 isomeric C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C bmse000650 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _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 O27 O 7.0628 1.4774 1 bmse000650 1 O26 O 7.9506 -3.0540 2 bmse000650 1 O25 O 2.5357 -3.0749 3 bmse000650 1 O28 O 11.7640 3.5462 4 bmse000650 1 O29 O 12.1212 1.8513 5 bmse000650 1 C24 C 7.9288 -0.0226 6 bmse000650 1 C17 C 7.9288 -1.0226 7 bmse000650 1 C22 C 7.0628 -1.5226 8 bmse000650 1 C18 C 6.1968 -1.0226 9 bmse000650 1 C23 C 5.2868 -1.5294 10 bmse000650 1 C16 C 8.8750 0.2821 11 bmse000650 1 C20 C 7.0628 0.4774 12 bmse000650 1 C12 C 6.1968 -0.0226 13 bmse000650 1 C14 C 5.2787 -2.5710 14 bmse000650 1 C6 C 8.8750 -1.3273 15 bmse000650 1 C19 C 7.0789 -2.5641 16 bmse000650 1 C5 C 9.4587 -0.5226 17 bmse000650 1 C11 C 6.1808 -3.0919 18 bmse000650 1 C9 C 4.3599 -0.9653 19 bmse000650 1 C3 C 7.9288 0.9774 20 bmse000650 1 C13 C 9.1857 1.2327 21 bmse000650 1 C10 C 4.3433 -3.1208 22 bmse000650 1 C2 C 5.2945 -0.5295 23 bmse000650 1 C8 C 3.4121 -1.4933 24 bmse000650 1 C15 C 3.4037 -2.5783 25 bmse000650 1 C4 C 10.1642 1.4389 26 bmse000650 1 C1 C 8.5179 1.9770 27 bmse000650 1 C7 C 10.4749 2.3894 28 bmse000650 1 C21 C 11.4534 2.5956 29 bmse000650 1 H61 H 8.0188 -1.8678 30 bmse000650 1 H65 H 7.8022 -1.9419 31 bmse000650 1 H62 H 6.9329 -0.5976 32 bmse000650 1 H60 H 9.7148 0.4140 33 bmse000650 1 H64 H 7.5997 0.7874 34 bmse000650 1 H55 H 5.9847 0.5600 35 bmse000650 1 H56 H 5.5862 -0.1302 36 bmse000650 1 H58 H 5.2820 -3.4210 37 bmse000650 1 H43 H 8.6240 -1.8942 38 bmse000650 1 H44 H 9.4124 -1.6365 39 bmse000650 1 H63 H 7.6116 -2.2469 40 bmse000650 1 H41 H 9.9195 -0.9373 41 bmse000650 1 H42 H 9.9195 -0.1079 42 bmse000650 1 H53 H 5.7835 -3.5678 43 bmse000650 1 H54 H 6.5818 -3.5647 44 bmse000650 1 H49 H 4.7681 -0.4987 45 bmse000650 1 H50 H 3.9700 -0.4833 46 bmse000650 1 H36 H 8.5488 0.9774 47 bmse000650 1 H38 H 7.9288 1.5974 48 bmse000650 1 H37 H 7.3088 0.9774 49 bmse000650 1 H57 H 9.3783 1.8220 50 bmse000650 1 H51 H 3.9460 -3.5967 51 bmse000650 1 H52 H 4.7443 -3.5937 52 bmse000650 1 H33 H 5.9145 -0.5342 53 bmse000650 1 H35 H 5.2993 0.0905 54 bmse000650 1 H34 H 4.6745 -0.5247 55 bmse000650 1 H47 H 3.2075 -0.9080 56 bmse000650 1 H48 H 2.8004 -1.5947 57 bmse000650 1 H59 H 3.4025 -3.1983 58 bmse000650 1 H68 H 6.5259 1.7874 59 bmse000650 1 H39 H 10.1848 0.8192 60 bmse000650 1 H40 H 10.7780 1.3515 61 bmse000650 1 H67 H 7.9578 -3.6740 62 bmse000650 1 H30 H 8.9793 2.3910 63 bmse000650 1 H31 H 8.1038 2.4384 64 bmse000650 1 H32 H 8.0564 1.5629 65 bmse000650 1 H66 H 2.0000 -2.7628 66 bmse000650 1 H45 H 10.4543 3.0091 67 bmse000650 1 H46 H 9.8611 2.4768 68 bmse000650 1 H69 H 12.3707 3.6740 69 bmse000650 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O27 O1 BMRB bmse000650 1 O26 O2 BMRB bmse000650 1 O25 O3 BMRB bmse000650 1 O28 O4 BMRB bmse000650 1 O29 O5 BMRB bmse000650 1 C24 C6 BMRB bmse000650 1 C17 C7 BMRB bmse000650 1 C22 C8 BMRB bmse000650 1 C18 C9 BMRB bmse000650 1 C23 C10 BMRB bmse000650 1 C16 C11 BMRB bmse000650 1 C20 C12 BMRB bmse000650 1 C12 C13 BMRB bmse000650 1 C14 C14 BMRB bmse000650 1 C6 C15 BMRB bmse000650 1 C19 C16 BMRB bmse000650 1 C5 C17 BMRB bmse000650 1 C11 C18 BMRB bmse000650 1 C9 C19 BMRB bmse000650 1 C3 C20 BMRB bmse000650 1 C13 C21 BMRB bmse000650 1 C10 C22 BMRB bmse000650 1 C2 C23 BMRB bmse000650 1 C8 C24 BMRB bmse000650 1 C15 C25 BMRB bmse000650 1 C4 C26 BMRB bmse000650 1 C1 C27 BMRB bmse000650 1 C7 C28 BMRB bmse000650 1 C21 C29 BMRB bmse000650 1 H61 H30 BMRB bmse000650 1 H65 H31 BMRB bmse000650 1 H62 H32 BMRB bmse000650 1 H60 H33 BMRB bmse000650 1 H64 H34 BMRB bmse000650 1 H55 H35 BMRB bmse000650 1 H56 H36 BMRB bmse000650 1 H58 H37 BMRB bmse000650 1 H43 H38 BMRB bmse000650 1 H44 H39 BMRB bmse000650 1 H63 H40 BMRB bmse000650 1 H41 H41 BMRB bmse000650 1 H42 H42 BMRB bmse000650 1 H53 H43 BMRB bmse000650 1 H54 H44 BMRB bmse000650 1 H49 H45 BMRB bmse000650 1 H50 H46 BMRB bmse000650 1 H36 H47 BMRB bmse000650 1 H38 H48 BMRB bmse000650 1 H37 H49 BMRB bmse000650 1 H57 H50 BMRB bmse000650 1 H51 H51 BMRB bmse000650 1 H52 H52 BMRB bmse000650 1 H33 H53 BMRB bmse000650 1 H35 H54 BMRB bmse000650 1 H34 H55 BMRB bmse000650 1 H47 H56 BMRB bmse000650 1 H48 H57 BMRB bmse000650 1 H59 H58 BMRB bmse000650 1 H68 H59 BMRB bmse000650 1 H39 H60 BMRB bmse000650 1 H40 H61 BMRB bmse000650 1 H67 H62 BMRB bmse000650 1 H30 H63 BMRB bmse000650 1 H31 H64 BMRB bmse000650 1 H32 H65 BMRB bmse000650 1 H66 H66 BMRB bmse000650 1 H45 H67 BMRB bmse000650 1 H46 H68 BMRB bmse000650 1 H69 H69 BMRB bmse000650 1 O27 O27 ALATIS bmse000650 1 O26 O26 ALATIS bmse000650 1 O25 O25 ALATIS bmse000650 1 O28 O28 ALATIS bmse000650 1 O29 O29 ALATIS bmse000650 1 C24 C24 ALATIS bmse000650 1 C17 C17 ALATIS bmse000650 1 C22 C22 ALATIS bmse000650 1 C18 C18 ALATIS bmse000650 1 C23 C23 ALATIS bmse000650 1 C16 C16 ALATIS bmse000650 1 C20 C20 ALATIS bmse000650 1 C12 C12 ALATIS bmse000650 1 C14 C14 ALATIS bmse000650 1 C6 C6 ALATIS bmse000650 1 C19 C19 ALATIS bmse000650 1 C5 C5 ALATIS bmse000650 1 C11 C11 ALATIS bmse000650 1 C9 C9 ALATIS bmse000650 1 C3 C3 ALATIS bmse000650 1 C13 C13 ALATIS bmse000650 1 C10 C10 ALATIS bmse000650 1 C2 C2 ALATIS bmse000650 1 C8 C8 ALATIS bmse000650 1 C15 C15 ALATIS bmse000650 1 C4 C4 ALATIS bmse000650 1 C1 C1 ALATIS bmse000650 1 C7 C7 ALATIS bmse000650 1 C21 C21 ALATIS bmse000650 1 H61 H61 ALATIS bmse000650 1 H65 H65 ALATIS bmse000650 1 H62 H62 ALATIS bmse000650 1 H60 H60 ALATIS bmse000650 1 H64 H64 ALATIS bmse000650 1 H55 H55 ALATIS bmse000650 1 H56 H56 ALATIS bmse000650 1 H58 H58 ALATIS bmse000650 1 H43 H43 ALATIS bmse000650 1 H44 H44 ALATIS bmse000650 1 H63 H63 ALATIS bmse000650 1 H41 H41 ALATIS bmse000650 1 H42 H42 ALATIS bmse000650 1 H53 H53 ALATIS bmse000650 1 H54 H54 ALATIS bmse000650 1 H49 H49 ALATIS bmse000650 1 H50 H50 ALATIS bmse000650 1 H36 H36 ALATIS bmse000650 1 H38 H38 ALATIS bmse000650 1 H37 H37 ALATIS bmse000650 1 H57 H57 ALATIS bmse000650 1 H51 H51 ALATIS bmse000650 1 H52 H52 ALATIS bmse000650 1 H33 H33 ALATIS bmse000650 1 H35 H35 ALATIS bmse000650 1 H34 H34 ALATIS bmse000650 1 H47 H47 ALATIS bmse000650 1 H48 H48 ALATIS bmse000650 1 H59 H59 ALATIS bmse000650 1 H68 H68 ALATIS bmse000650 1 H39 H39 ALATIS bmse000650 1 H40 H40 ALATIS bmse000650 1 H67 H67 ALATIS bmse000650 1 H30 H30 ALATIS bmse000650 1 H31 H31 ALATIS bmse000650 1 H32 H32 ALATIS bmse000650 1 H66 H66 ALATIS bmse000650 1 H45 H45 ALATIS bmse000650 1 H46 H46 ALATIS bmse000650 1 H69 H69 ALATIS bmse000650 1 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C20 O27 bmse000650 1 2 covalent SING O27 H68 bmse000650 1 3 covalent SING C19 O26 bmse000650 1 4 covalent SING O26 H67 bmse000650 1 5 covalent SING C15 O25 bmse000650 1 6 covalent SING O25 H66 bmse000650 1 7 covalent SING O28 C21 bmse000650 1 8 covalent SING O28 H69 bmse000650 1 9 covalent DOUB O29 C21 bmse000650 1 10 covalent SING C24 C17 bmse000650 1 11 covalent SING C24 C16 bmse000650 1 12 covalent SING C24 C20 bmse000650 1 13 covalent SING C24 C3 bmse000650 1 14 covalent SING C17 C22 bmse000650 1 15 covalent SING C17 C6 bmse000650 1 16 covalent SING C17 H61 bmse000650 1 17 covalent SING C22 C18 bmse000650 1 18 covalent SING C22 C19 bmse000650 1 19 covalent SING C22 H65 bmse000650 1 20 covalent SING C18 C23 bmse000650 1 21 covalent SING C18 C12 bmse000650 1 22 covalent SING C18 H62 bmse000650 1 23 covalent SING C23 C14 bmse000650 1 24 covalent SING C23 C9 bmse000650 1 25 covalent SING C23 C2 bmse000650 1 26 covalent SING C16 C5 bmse000650 1 27 covalent SING C16 C13 bmse000650 1 28 covalent SING C16 H60 bmse000650 1 29 covalent SING C20 C12 bmse000650 1 30 covalent SING C20 H64 bmse000650 1 31 covalent SING C12 H55 bmse000650 1 32 covalent SING C12 H56 bmse000650 1 33 covalent SING C14 C11 bmse000650 1 34 covalent SING C14 C10 bmse000650 1 35 covalent SING C14 H58 bmse000650 1 36 covalent SING C6 C5 bmse000650 1 37 covalent SING C6 H43 bmse000650 1 38 covalent SING C6 H44 bmse000650 1 39 covalent SING C19 C11 bmse000650 1 40 covalent SING C19 H63 bmse000650 1 41 covalent SING C5 H41 bmse000650 1 42 covalent SING C5 H42 bmse000650 1 43 covalent SING C11 H53 bmse000650 1 44 covalent SING C11 H54 bmse000650 1 45 covalent SING C9 C8 bmse000650 1 46 covalent SING C9 H49 bmse000650 1 47 covalent SING C9 H50 bmse000650 1 48 covalent SING C3 H36 bmse000650 1 49 covalent SING C3 H38 bmse000650 1 50 covalent SING C3 H37 bmse000650 1 51 covalent SING C13 C4 bmse000650 1 52 covalent SING C13 C1 bmse000650 1 53 covalent SING C13 H57 bmse000650 1 54 covalent SING C10 C15 bmse000650 1 55 covalent SING C10 H51 bmse000650 1 56 covalent SING C10 H52 bmse000650 1 57 covalent SING C2 H33 bmse000650 1 58 covalent SING C2 H35 bmse000650 1 59 covalent SING C2 H34 bmse000650 1 60 covalent SING C8 C15 bmse000650 1 61 covalent SING C8 H47 bmse000650 1 62 covalent SING C8 H48 bmse000650 1 63 covalent SING C15 H59 bmse000650 1 64 covalent SING C4 C7 bmse000650 1 65 covalent SING C4 H39 bmse000650 1 66 covalent SING C4 H40 bmse000650 1 67 covalent SING C1 H30 bmse000650 1 68 covalent SING C1 H31 bmse000650 1 69 covalent SING C1 H32 bmse000650 1 70 covalent SING C7 C21 bmse000650 1 71 covalent SING C7 H45 bmse000650 1 72 covalent SING C7 H46 bmse000650 1 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_mol_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 111677789 sid 'cholic acid' 'matching entry' bmse000650 1 no PubChem 221493 cid 'cholic acid' 'matching entry' bmse000650 1 no PubChem 8145669 sid 'cholic acid' 'matching entry' bmse000650 1 no PubChem 81067251 sid 'cholic acid' 'matching entry' bmse000650 1 no PubChem 56313736 sid 'cholic acid' 'matching entry' bmse000650 1 no PubChem 4266387 sid 'cholic acid' 'matching entry' bmse000650 1 no PubChem 3963 sid 'cholic acid' 'matching entry' bmse000650 1 no PubChem 24892356 sid 'cholic acid' 'matching entry' bmse000650 1 no 'CAS Registry' 81-25-4 'registry number' 'cholic acid' 'matching entry' bmse000650 1 no Sigma-Aldrich C1129_SIGMA ? 'cholic acid' 'matching entry' bmse000650 1 no ChEBI CHEBI:16359 ? 'cholic acid' 'matching entry' bmse000650 1 no 'EPA DSSTox' 48710 ? 'cholic acid' 'matching entry' bmse000650 1 no MMDB 74773.4 ? 'cholic acid' 'matching entry' bmse000650 1 no LipidMAPS LMST04010001 ? 'cholic acid' 'matching entry' bmse000650 1 no KEGG C00695 'compound ID' 'cholic acid' 'matching entry' bmse000650 1 yes MMCD cq_00481 ? 'cholic acid' 'matching entry' bmse000650 1 yes MDL MFCD00003672 ? 'cholic acid' 'matching entry' bmse000650 1 no PDB CHD 'Chemical Component' 'cholic acid' 'matching entry' bmse000650 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000650 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000650 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _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 'cholic acid' 'natural abundance' 1 $cholic-acid Solute 100 mM sigma 'cholic acid' n/a bmse000650 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000650 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000650 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000650 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000650 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 bmse000650 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 pH bmse000650 1 temperature 298 K bmse000650 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000650 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000650 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000650 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000650 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000650 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000650 2 Processing bmse000650 2 'Data analysis' bmse000650 2 'Peak picking' bmse000650 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000650 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000650 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000650 3 'Peak picking' bmse000650 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000650 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000650 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000650 4 'Peak picking' bmse000650 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000650 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _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 bmse000650 _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 $Bruker_DMX_500 bmse000650 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000650 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000650 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000650 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000650 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000650 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000650 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000650 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 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000650 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000650 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000650 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000650 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000650 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000650 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000650 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000650 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000650 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000650 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000650 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000650 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000650 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000650 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000650 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000650 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000650 _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 H 1 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000650 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000650 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_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000650 _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_reference 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 bmse000650 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000650 1 3 '1D 13C' 1 $sample_1 bmse000650 1 4 '1D DEPT90' 1 $sample_1 bmse000650 1 5 '1D DEPT135' 1 $sample_1 bmse000650 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000650 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000650 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000650 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_2 bmse000650 1 stop_ loop_ _Atom_chem_shift.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.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C24 C 13 46.064 1 C6 bmse000650 1 2 1 1 1 C17 C 13 41.322 1 C7 bmse000650 1 3 1 1 1 C22 C 13 39.467 1 C8 bmse000650 1 4 1 1 1 C18 C 13 26.249 1 C9 bmse000650 1 5 1 1 1 C23 C 13 34.405 1 C10 bmse000650 1 6 1 1 1 C16 C 13 46.219 1 C11 bmse000650 1 7 1 1 1 C20 C 13 72.847 1 C12 bmse000650 1 8 1 1 1 C12 C 13 27.804 1 C13 bmse000650 1 9 1 1 1 C14 C 13 41.222 1 C14 bmse000650 1 10 1 1 1 C6 C 13 23.046 1 C15 bmse000650 1 11 1 1 1 C19 C 13 67.963 1 C16 bmse000650 1 12 1 1 1 C5 C 13 27.298 1 C17 bmse000650 1 13 1 1 1 C11 C 13 35.11 1 C18 bmse000650 1 14 1 1 1 C9 C 13 33.946 1 C19 bmse000650 1 15 1 1 1 C3 C 13 12.242 1 C20 bmse000650 1 16 1 1 1 C13 C 13 35.68 1 C21 bmse000650 1 17 1 1 1 C10 C 13 38.23 1 C22 bmse000650 1 18 1 1 1 C2 C 13 22.297 1 C23 bmse000650 1 19 1 1 1 C8 C 13 29.128 1 C24 bmse000650 1 20 1 1 1 C15 C 13 71.401 1 C25 bmse000650 1 21 1 1 1 C4 C 13 32.168 1 C26 bmse000650 1 22 1 1 1 C1 C 13 16.716 1 C27 bmse000650 1 23 1 1 1 C7 C 13 34.201 1 C28 bmse000650 1 24 1 1 1 C21 C 13 184.077 1 C29 bmse000650 1 25 1 1 1 H61 H 1 2.118 4 H30 bmse000650 1 26 1 1 1 H65 H 1 1.754 4 H31 bmse000650 1 27 1 1 1 H62 H 1 1.495 4 H32 bmse000650 1 28 1 1 1 H60 H 1 1.381 4 H33 bmse000650 1 29 1 1 1 H64 H 1 4.035 1 H34 bmse000650 1 30 1 1 1 H55 H 1 1.268 4 H35 bmse000650 1 31 1 1 1 H56 H 1 2.118 4 H36 bmse000650 1 32 1 1 1 H58 H 1 1.754 4 H37 bmse000650 1 33 1 1 1 H43 H 1 1.07 1 H38 bmse000650 1 34 1 1 1 H44 H 1 1.07 1 H39 bmse000650 1 35 1 1 1 H63 H 1 3.873 1 H40 bmse000650 1 36 1 1 1 H41 H 1 1.495 4 H41 bmse000650 1 37 1 1 1 H42 H 1 1.381 4 H42 bmse000650 1 38 1 1 1 H53 H 1 0.984 1 H43 bmse000650 1 39 1 1 1 H54 H 1 0.984 1 H44 bmse000650 1 40 1 1 1 H49 H 1 1.268 4 H45 bmse000650 1 41 1 1 1 H50 H 1 2.118 4 H46 bmse000650 1 42 1 1 1 H36 H 1 0.689 1 H47 bmse000650 1 43 1 1 1 H38 H 1 0.689 1 H48 bmse000650 1 44 1 1 1 H37 H 1 0.689 1 H49 bmse000650 1 45 1 1 1 H57 H 1 1.754 4 H50 bmse000650 1 46 1 1 1 H51 H 1 1.495 4 H51 bmse000650 1 47 1 1 1 H52 H 1 1.381 4 H52 bmse000650 1 48 1 1 1 H33 H 1 0.886 1 H53 bmse000650 1 49 1 1 1 H35 H 1 0.886 1 H54 bmse000650 1 50 1 1 1 H34 H 1 0.886 1 H55 bmse000650 1 51 1 1 1 H47 H 1 1.268 4 H56 bmse000650 1 52 1 1 1 H48 H 1 2.118 4 H57 bmse000650 1 53 1 1 1 H59 H 1 3.454 1 H58 bmse000650 1 54 1 1 1 H68 H 1 1.754 4 H59 bmse000650 1 55 1 1 1 H39 H 1 1.495 4 H60 bmse000650 1 56 1 1 1 H40 H 1 1.381 4 H61 bmse000650 1 57 1 1 1 H67 H 1 1.268 ? H62 bmse000650 1 58 1 1 1 H30 H 1 0.984 1 H63 bmse000650 1 59 1 1 1 H31 H 1 0.984 1 H64 bmse000650 1 60 1 1 1 H32 H 1 0.984 1 H65 bmse000650 1 61 1 1 1 H45 H 1 2.243 1 H67 bmse000650 1 62 1 1 1 H46 H 1 2.243 1 H68 bmse000650 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 25 bmse000650 1 1 26 bmse000650 1 1 27 bmse000650 1 1 28 bmse000650 1 1 30 bmse000650 1 1 31 bmse000650 1 1 32 bmse000650 1 1 36 bmse000650 1 1 37 bmse000650 1 1 40 bmse000650 1 1 41 bmse000650 1 1 45 bmse000650 1 1 46 bmse000650 1 1 47 bmse000650 1 1 51 bmse000650 1 1 52 bmse000650 1 1 54 bmse000650 1 1 55 bmse000650 1 1 56 bmse000650 1 1 57 bmse000650 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000650 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000650 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 2 $software_2 bmse000650 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000650 1 2 bmse000650 1 3 bmse000650 1 4 bmse000650 1 5 bmse000650 1 6 bmse000650 1 7 bmse000650 1 8 bmse000650 1 9 bmse000650 1 10 bmse000650 1 11 bmse000650 1 12 bmse000650 1 13 bmse000650 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 integration bmse000650 1 2 1 integration bmse000650 1 3 1 integration bmse000650 1 4 1 integration bmse000650 1 5 3 integration bmse000650 1 6 12 integration bmse000650 1 7 2 integration bmse000650 1 8 4 integration bmse000650 1 9 1 integration bmse000650 1 10 1 integration bmse000650 1 11 4 integration bmse000650 1 12 3 integration bmse000650 1 13 3 integration bmse000650 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.0333 s bmse000650 1 2 1 3.8731 s bmse000650 1 3 1 3.4548 m bmse000650 1 4 1 2.2419 m bmse000650 1 5 1 2.1198 m bmse000650 1 6 1 1.7578 m bmse000650 1 7 1 1.4954 t bmse000650 1 8 1 1.3823 s bmse000650 1 9 1 1.2691 m bmse000650 1 10 1 1.0655 m bmse000650 1 11 1 0.9837 d bmse000650 1 12 1 0.886 s bmse000650 1 13 1 0.6888 s bmse000650 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 4.0333 1 1 1 H64 bmse000650 1 2 1 3.8731 1 1 1 H63 bmse000650 1 3 1 3.4548 1 1 1 H59 bmse000650 1 4 1 2.2419 1 1 1 H45 bmse000650 1 4 1 2.2419 1 1 1 H46 bmse000650 1 5 1 2.1198 1 1 1 H61 bmse000650 1 5 1 2.1198 1 1 1 H65 bmse000650 1 5 1 2.1198 1 1 1 H62 bmse000650 1 5 1 2.1198 1 1 1 H60 bmse000650 1 5 1 2.1198 1 1 1 H55 bmse000650 1 5 1 2.1198 1 1 1 H56 bmse000650 1 5 1 2.1198 1 1 1 H58 bmse000650 1 5 1 2.1198 1 1 1 H43 bmse000650 1 5 1 2.1198 1 1 1 H44 bmse000650 1 5 1 2.1198 1 1 1 H41 bmse000650 1 5 1 2.1198 1 1 1 H42 bmse000650 1 5 1 2.1198 1 1 1 H49 bmse000650 1 5 1 2.1198 1 1 1 H50 bmse000650 1 5 1 2.1198 1 1 1 H57 bmse000650 1 5 1 2.1198 1 1 1 H51 bmse000650 1 5 1 2.1198 1 1 1 H52 bmse000650 1 5 1 2.1198 1 1 1 H47 bmse000650 1 5 1 2.1198 1 1 1 H48 bmse000650 1 5 1 2.1198 1 1 1 H68 bmse000650 1 5 1 2.1198 1 1 1 H39 bmse000650 1 5 1 2.1198 1 1 1 H40 bmse000650 1 5 1 2.1198 1 1 1 H67 bmse000650 1 6 1 1.7578 1 1 1 H61 bmse000650 1 6 1 1.7578 1 1 1 H65 bmse000650 1 6 1 1.7578 1 1 1 H62 bmse000650 1 6 1 1.7578 1 1 1 H60 bmse000650 1 6 1 1.7578 1 1 1 H55 bmse000650 1 6 1 1.7578 1 1 1 H56 bmse000650 1 6 1 1.7578 1 1 1 H58 bmse000650 1 6 1 1.7578 1 1 1 H43 bmse000650 1 6 1 1.7578 1 1 1 H44 bmse000650 1 6 1 1.7578 1 1 1 H41 bmse000650 1 6 1 1.7578 1 1 1 H42 bmse000650 1 6 1 1.7578 1 1 1 H49 bmse000650 1 6 1 1.7578 1 1 1 H50 bmse000650 1 6 1 1.7578 1 1 1 H57 bmse000650 1 6 1 1.7578 1 1 1 H51 bmse000650 1 6 1 1.7578 1 1 1 H52 bmse000650 1 6 1 1.7578 1 1 1 H47 bmse000650 1 6 1 1.7578 1 1 1 H48 bmse000650 1 6 1 1.7578 1 1 1 H68 bmse000650 1 6 1 1.7578 1 1 1 H39 bmse000650 1 6 1 1.7578 1 1 1 H40 bmse000650 1 6 1 1.7578 1 1 1 H67 bmse000650 1 7 1 1.4954 1 1 1 H61 bmse000650 1 7 1 1.4954 1 1 1 H65 bmse000650 1 7 1 1.4954 1 1 1 H62 bmse000650 1 7 1 1.4954 1 1 1 H60 bmse000650 1 7 1 1.4954 1 1 1 H55 bmse000650 1 7 1 1.4954 1 1 1 H56 bmse000650 1 7 1 1.4954 1 1 1 H58 bmse000650 1 7 1 1.4954 1 1 1 H43 bmse000650 1 7 1 1.4954 1 1 1 H44 bmse000650 1 7 1 1.4954 1 1 1 H41 bmse000650 1 7 1 1.4954 1 1 1 H42 bmse000650 1 7 1 1.4954 1 1 1 H49 bmse000650 1 7 1 1.4954 1 1 1 H50 bmse000650 1 7 1 1.4954 1 1 1 H57 bmse000650 1 7 1 1.4954 1 1 1 H51 bmse000650 1 7 1 1.4954 1 1 1 H52 bmse000650 1 7 1 1.4954 1 1 1 H47 bmse000650 1 7 1 1.4954 1 1 1 H48 bmse000650 1 7 1 1.4954 1 1 1 H68 bmse000650 1 7 1 1.4954 1 1 1 H39 bmse000650 1 7 1 1.4954 1 1 1 H40 bmse000650 1 7 1 1.4954 1 1 1 H67 bmse000650 1 8 1 1.3823 1 1 1 H61 bmse000650 1 8 1 1.3823 1 1 1 H65 bmse000650 1 8 1 1.3823 1 1 1 H62 bmse000650 1 8 1 1.3823 1 1 1 H60 bmse000650 1 8 1 1.3823 1 1 1 H55 bmse000650 1 8 1 1.3823 1 1 1 H56 bmse000650 1 8 1 1.3823 1 1 1 H58 bmse000650 1 8 1 1.3823 1 1 1 H43 bmse000650 1 8 1 1.3823 1 1 1 H44 bmse000650 1 8 1 1.3823 1 1 1 H41 bmse000650 1 8 1 1.3823 1 1 1 H42 bmse000650 1 8 1 1.3823 1 1 1 H49 bmse000650 1 8 1 1.3823 1 1 1 H50 bmse000650 1 8 1 1.3823 1 1 1 H57 bmse000650 1 8 1 1.3823 1 1 1 H51 bmse000650 1 8 1 1.3823 1 1 1 H52 bmse000650 1 8 1 1.3823 1 1 1 H47 bmse000650 1 8 1 1.3823 1 1 1 H48 bmse000650 1 8 1 1.3823 1 1 1 H68 bmse000650 1 8 1 1.3823 1 1 1 H39 bmse000650 1 8 1 1.3823 1 1 1 H40 bmse000650 1 8 1 1.3823 1 1 1 H67 bmse000650 1 9 1 1.2691 1 1 1 H61 bmse000650 1 9 1 1.2691 1 1 1 H65 bmse000650 1 9 1 1.2691 1 1 1 H62 bmse000650 1 9 1 1.2691 1 1 1 H60 bmse000650 1 9 1 1.2691 1 1 1 H55 bmse000650 1 9 1 1.2691 1 1 1 H56 bmse000650 1 9 1 1.2691 1 1 1 H58 bmse000650 1 9 1 1.2691 1 1 1 H43 bmse000650 1 9 1 1.2691 1 1 1 H44 bmse000650 1 9 1 1.2691 1 1 1 H41 bmse000650 1 9 1 1.2691 1 1 1 H42 bmse000650 1 9 1 1.2691 1 1 1 H49 bmse000650 1 9 1 1.2691 1 1 1 H50 bmse000650 1 9 1 1.2691 1 1 1 H57 bmse000650 1 9 1 1.2691 1 1 1 H51 bmse000650 1 9 1 1.2691 1 1 1 H52 bmse000650 1 9 1 1.2691 1 1 1 H47 bmse000650 1 9 1 1.2691 1 1 1 H48 bmse000650 1 9 1 1.2691 1 1 1 H68 bmse000650 1 9 1 1.2691 1 1 1 H39 bmse000650 1 9 1 1.2691 1 1 1 H40 bmse000650 1 9 1 1.2691 1 1 1 H67 bmse000650 1 10 1 1.0655 1 1 1 H43 bmse000650 1 10 1 1.0655 1 1 1 H44 bmse000650 1 11 1 0.9837 1 1 1 H30 bmse000650 1 11 1 0.9837 1 1 1 H31 bmse000650 1 11 1 0.9837 1 1 1 H32 bmse000650 1 11 1 0.9837 1 1 1 H53 bmse000650 1 11 1 0.9837 1 1 1 H54 bmse000650 1 12 1 0.886 1 1 1 H33 bmse000650 1 12 1 0.886 1 1 1 H35 bmse000650 1 12 1 0.886 1 1 1 H34 bmse000650 1 13 1 0.6888 1 1 1 H36 bmse000650 1 13 1 0.6888 1 1 1 H38 bmse000650 1 13 1 0.6888 1 1 1 H37 bmse000650 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000650 1 2 bmse000650 1 3 bmse000650 1 4 bmse000650 1 5 bmse000650 1 6 bmse000650 1 7 bmse000650 1 8 bmse000650 1 9 bmse000650 1 10 bmse000650 1 11 bmse000650 1 12 bmse000650 1 13 bmse000650 1 14 bmse000650 1 15 bmse000650 1 16 bmse000650 1 17 bmse000650 1 18 bmse000650 1 19 bmse000650 1 20 bmse000650 1 21 bmse000650 1 22 bmse000650 1 23 bmse000650 1 24 bmse000650 1 25 bmse000650 1 26 bmse000650 1 27 bmse000650 1 28 bmse000650 1 29 bmse000650 1 30 bmse000650 1 31 bmse000650 1 32 bmse000650 1 33 bmse000650 1 34 bmse000650 1 35 bmse000650 1 36 bmse000650 1 37 bmse000650 1 38 bmse000650 1 39 bmse000650 1 40 bmse000650 1 41 bmse000650 1 42 bmse000650 1 43 bmse000650 1 44 bmse000650 1 45 bmse000650 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 24.869 Height bmse000650 1 2 21.642 Height bmse000650 1 3 5.419 Height bmse000650 1 4 10.659 Height bmse000650 1 5 6.139 Height bmse000650 1 6 5.804 Height bmse000650 1 7 12.448 Height bmse000650 1 8 8.299 Height bmse000650 1 9 5.446 Height bmse000650 1 10 10.125 Height bmse000650 1 11 8.827 Height bmse000650 1 12 10.646 Height bmse000650 1 13 17.324 Height bmse000650 1 14 12.950 Height bmse000650 1 15 8.850 Height bmse000650 1 16 8.500 Height bmse000650 1 17 13.307 Height bmse000650 1 18 10.880 Height bmse000650 1 19 11.756 Height bmse000650 1 20 7.941 Height bmse000650 1 21 10.631 Height bmse000650 1 22 17.575 Height bmse000650 1 23 20.938 Height bmse000650 1 24 23.881 Height bmse000650 1 25 24.055 Height bmse000650 1 26 19.946 Height bmse000650 1 27 17.333 Height bmse000650 1 28 20.617 Height bmse000650 1 29 12.403 Height bmse000650 1 30 13.032 Height bmse000650 1 31 22.240 Height bmse000650 1 32 11.615 Height bmse000650 1 33 33.221 Height bmse000650 1 34 8.547 Height bmse000650 1 35 8.744 Height bmse000650 1 36 7.270 Height bmse000650 1 37 7.825 Height bmse000650 1 38 7.619 Height bmse000650 1 39 6.901 Height bmse000650 1 40 60.691 Height bmse000650 1 41 59.829 Height bmse000650 1 42 7.047 Height bmse000650 1 43 7.045 Height bmse000650 1 44 99.349 Height bmse000650 1 45 99.971 Height bmse000650 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 4.033 bmse000650 1 2 1 3.872 bmse000650 1 3 1 3.475 bmse000650 1 4 1 3.454 bmse000650 1 5 1 3.434 bmse000650 1 6 1 2.261 bmse000650 1 7 1 2.242 bmse000650 1 8 1 2.220 bmse000650 1 9 1 2.179 bmse000650 1 10 1 2.159 bmse000650 1 11 1 2.132 bmse000650 1 12 1 2.106 bmse000650 1 13 1 2.082 bmse000650 1 14 1 2.066 bmse000650 1 15 1 1.972 bmse000650 1 16 1 1.910 bmse000650 1 17 1 1.882 bmse000650 1 18 1 1.859 bmse000650 1 19 1 1.843 bmse000650 1 20 1 1.819 bmse000650 1 21 1 1.797 bmse000650 1 22 1 1.770 bmse000650 1 23 1 1.751 bmse000650 1 24 1 1.731 bmse000650 1 25 1 1.713 bmse000650 1 26 1 1.691 bmse000650 1 27 1 1.634 bmse000650 1 28 1 1.598 bmse000650 1 29 1 1.567 bmse000650 1 30 1 1.516 bmse000650 1 31 1 1.493 bmse000650 1 32 1 1.469 bmse000650 1 33 1 1.376 bmse000650 1 34 1 1.277 bmse000650 1 35 1 1.258 bmse000650 1 36 1 1.082 bmse000650 1 37 1 1.069 bmse000650 1 38 1 1.058 bmse000650 1 39 1 1.045 bmse000650 1 40 1 0.986 bmse000650 1 41 1 0.976 bmse000650 1 42 1 0.945 bmse000650 1 43 1 0.944 bmse000650 1 44 1 0.885 bmse000650 1 45 1 0.688 bmse000650 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000650 _Spectral_peak_list.ID 2 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000650 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000650 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000650 2 2 bmse000650 2 3 bmse000650 2 4 bmse000650 2 5 bmse000650 2 6 bmse000650 2 7 bmse000650 2 8 bmse000650 2 9 bmse000650 2 10 bmse000650 2 11 bmse000650 2 12 bmse000650 2 13 bmse000650 2 14 bmse000650 2 15 bmse000650 2 16 bmse000650 2 17 bmse000650 2 18 bmse000650 2 19 bmse000650 2 20 bmse000650 2 21 bmse000650 2 22 bmse000650 2 23 bmse000650 2 24 bmse000650 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 184.077 s bmse000650 2 2 1 72.847 s bmse000650 2 3 1 71.401 s bmse000650 2 4 1 67.963 s bmse000650 2 5 1 46.219 s bmse000650 2 6 1 46.064 s bmse000650 2 7 1 41.322 s bmse000650 2 8 1 41.222 s bmse000650 2 9 1 39.467 s bmse000650 2 10 1 38.23 s bmse000650 2 11 1 35.68 s bmse000650 2 12 1 35.11 s bmse000650 2 13 1 34.405 s bmse000650 2 14 1 34.201 s bmse000650 2 15 1 33.946 s bmse000650 2 16 1 32.168 s bmse000650 2 17 1 29.128 s bmse000650 2 18 1 27.804 s bmse000650 2 19 1 27.298 s bmse000650 2 20 1 26.249 s bmse000650 2 21 1 23.046 s bmse000650 2 22 1 22.297 s bmse000650 2 23 1 16.716 s bmse000650 2 24 1 12.242 s bmse000650 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 184.077 1 1 1 C21 bmse000650 2 2 1 72.847 1 1 1 C20 bmse000650 2 3 1 71.401 1 1 1 C15 bmse000650 2 4 1 67.963 1 1 1 C19 bmse000650 2 5 1 46.219 1 1 1 C16 bmse000650 2 6 1 46.064 1 1 1 C24 bmse000650 2 7 1 41.322 1 1 1 C17 bmse000650 2 8 1 41.222 1 1 1 C14 bmse000650 2 9 1 39.467 1 1 1 C22 bmse000650 2 10 1 38.23 1 1 1 C10 bmse000650 2 11 1 35.68 1 1 1 C13 bmse000650 2 12 1 35.11 1 1 1 C11 bmse000650 2 13 1 34.405 1 1 1 C23 bmse000650 2 14 1 34.201 1 1 1 C7 bmse000650 2 15 1 33.946 1 1 1 C9 bmse000650 2 16 1 32.168 1 1 1 C4 bmse000650 2 17 1 29.128 1 1 1 C8 bmse000650 2 18 1 27.804 1 1 1 C12 bmse000650 2 19 1 27.298 1 1 1 C5 bmse000650 2 20 1 26.249 1 1 1 C18 bmse000650 2 21 1 23.046 1 1 1 C6 bmse000650 2 22 1 22.297 1 1 1 C2 bmse000650 2 23 1 16.716 1 1 1 C1 bmse000650 2 24 1 12.242 1 1 1 C3 bmse000650 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000650 2 2 bmse000650 2 3 bmse000650 2 4 bmse000650 2 5 bmse000650 2 6 bmse000650 2 7 bmse000650 2 8 bmse000650 2 9 bmse000650 2 10 bmse000650 2 11 bmse000650 2 12 bmse000650 2 13 bmse000650 2 14 bmse000650 2 15 bmse000650 2 16 bmse000650 2 17 bmse000650 2 18 bmse000650 2 19 bmse000650 2 20 bmse000650 2 21 bmse000650 2 22 bmse000650 2 23 bmse000650 2 24 bmse000650 2 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 81.453 Height bmse000650 2 2 28.821 Height bmse000650 2 3 34.931 Height bmse000650 2 4 27.485 Height bmse000650 2 5 38.589 Height bmse000650 2 6 92.678 Height bmse000650 2 7 41.295 Height bmse000650 2 8 36.870 Height bmse000650 2 9 39.045 Height bmse000650 2 10 23.662 Height bmse000650 2 11 44.685 Height bmse000650 2 12 22.941 Height bmse000650 2 13 87.883 Height bmse000650 2 14 49.048 Height bmse000650 2 15 24.848 Height bmse000650 2 16 34.474 Height bmse000650 2 17 23.799 Height bmse000650 2 18 24.814 Height bmse000650 2 19 24.980 Height bmse000650 2 20 39.680 Height bmse000650 2 21 25.022 Height bmse000650 2 22 102.587 Height bmse000650 2 23 109.752 Height bmse000650 2 24 102.826 Height bmse000650 2 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 1 186.584 bmse000650 2 2 1 75.345 bmse000650 2 3 1 73.901 bmse000650 2 4 1 70.459 bmse000650 2 5 1 48.721 bmse000650 2 6 1 48.568 bmse000650 2 7 1 43.825 bmse000650 2 8 1 43.724 bmse000650 2 9 1 41.966 bmse000650 2 10 1 40.733 bmse000650 2 11 1 38.179 bmse000650 2 12 1 37.606 bmse000650 2 13 1 36.907 bmse000650 2 14 1 36.703 bmse000650 2 15 1 36.444 bmse000650 2 16 1 34.668 bmse000650 2 17 1 31.630 bmse000650 2 18 1 30.300 bmse000650 2 19 1 29.795 bmse000650 2 20 1 28.751 bmse000650 2 21 1 25.550 bmse000650 2 22 1 24.796 bmse000650 2 23 1 19.218 bmse000650 2 24 1 14.743 bmse000650 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000650 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000650 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 2 $software_2 bmse000650 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000650 3 2 bmse000650 3 3 bmse000650 3 4 bmse000650 3 5 bmse000650 3 6 bmse000650 3 7 bmse000650 3 8 bmse000650 3 9 bmse000650 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 72.846 bmse000650 3 2 1 71.4 bmse000650 3 3 1 67.961 bmse000650 3 4 1 46.217 bmse000650 3 5 1 41.32 bmse000650 3 6 1 41.22 bmse000650 3 7 1 39.465 bmse000650 3 8 1 35.68 bmse000650 3 9 1 26.246 bmse000650 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 72.846 1 1 1 C20 bmse000650 3 2 1 71.4 1 1 1 C15 bmse000650 3 3 1 67.961 1 1 1 C19 bmse000650 3 4 1 46.217 1 1 1 C16 bmse000650 3 5 1 41.32 1 1 1 C17 bmse000650 3 6 1 41.22 1 1 1 C14 bmse000650 3 7 1 39.465 1 1 1 C22 bmse000650 3 8 1 35.68 1 1 1 C13 bmse000650 3 9 1 26.246 1 1 1 C18 bmse000650 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000650 _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 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000650 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 2 $software_2 bmse000650 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000650 4 2 bmse000650 4 3 bmse000650 4 4 bmse000650 4 5 bmse000650 4 6 bmse000650 4 7 bmse000650 4 8 bmse000650 4 9 bmse000650 4 10 bmse000650 4 11 bmse000650 4 12 bmse000650 4 13 bmse000650 4 14 bmse000650 4 15 bmse000650 4 16 bmse000650 4 17 bmse000650 4 18 bmse000650 4 19 bmse000650 4 20 bmse000650 4 21 bmse000650 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 72.846 positive s bmse000650 4 2 1 71.4 positive s bmse000650 4 3 1 67.962 positive s bmse000650 4 4 1 46.219 positive s bmse000650 4 5 1 41.322 positive s bmse000650 4 6 1 41.222 positive s bmse000650 4 7 1 39.467 positive s bmse000650 4 8 1 38.229 negative s bmse000650 4 9 1 35.681 positive s bmse000650 4 10 1 35.114 negative s bmse000650 4 11 1 34.201 negative s bmse000650 4 12 1 33.949 negative s bmse000650 4 13 1 32.167 negative s bmse000650 4 14 1 29.129 negative s bmse000650 4 15 1 27.803 negative s bmse000650 4 16 1 27.301 negative s bmse000650 4 17 1 26.249 positive s bmse000650 4 18 1 23.045 negative s bmse000650 4 19 1 22.297 positive s bmse000650 4 20 1 16.712 positive s bmse000650 4 21 1 12.239 positive s bmse000650 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 72.846 1 1 1 C20 bmse000650 4 2 1 71.4 1 1 1 C15 bmse000650 4 3 1 67.962 1 1 1 C19 bmse000650 4 4 1 46.219 1 1 1 C16 bmse000650 4 5 1 41.322 1 1 1 C17 bmse000650 4 6 1 41.222 1 1 1 C14 bmse000650 4 7 1 39.467 1 1 1 C22 bmse000650 4 8 1 38.229 1 1 1 C10 bmse000650 4 9 1 35.681 1 1 1 C13 bmse000650 4 10 1 35.114 1 1 1 C11 bmse000650 4 11 1 34.201 1 1 1 C7 bmse000650 4 12 1 33.949 1 1 1 C9 bmse000650 4 13 1 32.167 1 1 1 C4 bmse000650 4 14 1 29.129 1 1 1 C8 bmse000650 4 15 1 27.803 1 1 1 C12 bmse000650 4 16 1 27.301 1 1 1 C5 bmse000650 4 17 1 26.249 1 1 1 C18 bmse000650 4 18 1 23.045 1 1 1 C6 bmse000650 4 19 1 22.297 1 1 1 C2 bmse000650 4 20 1 16.712 1 1 1 C1 bmse000650 4 21 1 12.239 1 1 1 C3 bmse000650 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000650 _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 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000650 5 2 C 13 'Full C' 29664.5950108848 bmse000650 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_1 bmse000650 5 3 $software_3 bmse000650 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000650 5 2 bmse000650 5 3 bmse000650 5 4 bmse000650 5 5 bmse000650 5 6 bmse000650 5 7 bmse000650 5 8 bmse000650 5 9 bmse000650 5 10 bmse000650 5 11 bmse000650 5 12 bmse000650 5 13 bmse000650 5 14 bmse000650 5 15 bmse000650 5 16 bmse000650 5 17 bmse000650 5 18 bmse000650 5 19 bmse000650 5 20 bmse000650 5 21 bmse000650 5 22 bmse000650 5 23 bmse000650 5 24 bmse000650 5 25 bmse000650 5 26 bmse000650 5 27 bmse000650 5 28 bmse000650 5 29 bmse000650 5 30 bmse000650 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.8914 bmse000650 5 1 2 72.7508 bmse000650 5 2 1 3.3124 bmse000650 5 2 2 71.2296 bmse000650 5 3 1 3.73 bmse000650 5 3 2 67.8287 bmse000650 5 4 1 1.6011 bmse000650 5 4 2 46.1423 bmse000650 5 5 1 1.7096 bmse000650 5 5 2 41.2697 bmse000650 5 6 1 1.2537 bmse000650 5 6 2 41.1039 bmse000650 5 7 1 1.3509 bmse000650 5 7 2 39.4998 bmse000650 5 8 1 1.9508 bmse000650 5 8 2 38.1094 bmse000650 5 9 1 1.5568 bmse000650 5 9 2 38.1094 bmse000650 5 10 1 1.2356 bmse000650 5 10 2 35.5301 bmse000650 5 11 1 1.647 bmse000650 5 11 2 34.9873 bmse000650 5 12 1 0.8235 bmse000650 5 12 2 34.9873 bmse000650 5 13 1 2.0953 bmse000650 5 13 2 34.166 bmse000650 5 14 1 1.9255 bmse000650 5 14 2 34.166 bmse000650 5 15 1 1.7536 bmse000650 5 15 2 33.8898 bmse000650 5 16 1 1.4496 bmse000650 5 16 2 33.8898 bmse000650 5 17 1 1.5578 bmse000650 5 17 2 32.1117 bmse000650 5 18 1 1.2353 bmse000650 5 18 2 32.1117 bmse000650 5 19 1 1.5025 bmse000650 5 19 2 29.0583 bmse000650 5 20 1 1.2391 bmse000650 5 20 2 29.0583 bmse000650 5 21 1 1.4661 bmse000650 5 21 2 27.7405 bmse000650 5 22 1 1.3569 bmse000650 5 22 2 27.7405 bmse000650 5 23 1 1.8345 bmse000650 5 23 2 27.1598 bmse000650 5 24 1 1.1255 bmse000650 5 24 2 27.1598 bmse000650 5 25 1 2.0155 bmse000650 5 25 2 26.1324 bmse000650 5 26 1 1.5993 bmse000650 5 26 2 22.9557 bmse000650 5 27 1 0.9223 bmse000650 5 27 2 22.9557 bmse000650 5 28 1 0.7441 bmse000650 5 28 2 22.1917 bmse000650 5 29 1 0.8407 bmse000650 5 29 2 16.6139 bmse000650 5 30 1 0.5465 bmse000650 5 30 2 12.1478 bmse000650 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 3.8914 1 1 1 H64 ? bmse000650 5 1 2 72.7508 1 1 1 C20 ? bmse000650 5 2 1 3.3124 1 1 1 H59 'Long range coupling with peak(s) to c22, 24' bmse000650 5 2 2 71.2296 1 1 1 C15 'Long range coupling with peak(s) to c22, 24' bmse000650 5 3 1 3.73 1 1 1 H63 ? bmse000650 5 3 2 67.8287 1 1 1 C19 ? bmse000650 5 4 1 1.6011 1 1 1 H60 ? bmse000650 5 4 2 46.1423 1 1 1 C16 ? bmse000650 5 5 1 1.7096 1 1 1 H61 ? bmse000650 5 5 2 41.2697 1 1 1 C17 ? bmse000650 5 6 1 1.2537 1 1 1 H58 ? bmse000650 5 6 2 41.1039 1 1 1 C14 ? bmse000650 5 7 1 1.3509 1 1 1 H65 'Long range coupling with peak(s) to c7' bmse000650 5 7 2 39.4998 1 1 1 C22 'Long range coupling with peak(s) to c7' bmse000650 5 8 1 1.9508 1 1 1 H51 ? bmse000650 5 8 1 1.9508 1 1 1 H52 ? bmse000650 5 8 2 38.1094 1 1 1 C10 ? bmse000650 5 9 1 1.5568 1 1 1 H51 ? bmse000650 5 9 1 1.5568 1 1 1 H52 ? bmse000650 5 9 2 38.1094 1 1 1 C10 ? bmse000650 5 10 1 1.2356 1 1 1 H57 ? bmse000650 5 10 2 35.5301 1 1 1 C13 ? bmse000650 5 11 1 1.647 1 1 1 H53 ? bmse000650 5 11 1 1.647 1 1 1 H54 ? bmse000650 5 11 2 34.9873 1 1 1 C11 ? bmse000650 5 12 1 0.8235 1 1 1 H53 ? bmse000650 5 12 1 0.8235 1 1 1 H54 ? bmse000650 5 12 2 34.9873 1 1 1 C11 ? bmse000650 5 13 1 2.0953 1 1 1 H45 ? bmse000650 5 13 1 2.0953 1 1 1 H46 ? bmse000650 5 13 2 34.166 1 1 1 C7 ? bmse000650 5 14 1 1.9255 1 1 1 H45 ? bmse000650 5 14 1 1.9255 1 1 1 H46 ? bmse000650 5 14 2 34.166 1 1 1 C7 ? bmse000650 5 15 1 1.7536 1 1 1 H49 ? bmse000650 5 15 1 1.7536 1 1 1 H50 ? bmse000650 5 15 2 33.8898 1 1 1 C9 ? bmse000650 5 16 1 1.4496 1 1 1 H49 ? bmse000650 5 16 1 1.4496 1 1 1 H50 ? bmse000650 5 16 2 33.8898 1 1 1 C9 ? bmse000650 5 17 1 1.5578 1 1 1 H39 'Long range coupling with peak(s) to c28' bmse000650 5 17 1 1.5578 1 1 1 H40 'Long range coupling with peak(s) to c28' bmse000650 5 17 2 32.1117 1 1 1 C4 'Long range coupling with peak(s) to c28' bmse000650 5 18 1 1.2353 1 1 1 H39 ? bmse000650 5 18 1 1.2353 1 1 1 H40 ? bmse000650 5 18 2 32.1117 1 1 1 C4 ? bmse000650 5 19 1 1.5025 1 1 1 H47 ? bmse000650 5 19 1 1.5025 1 1 1 H48 ? bmse000650 5 19 2 29.0583 1 1 1 C8 ? bmse000650 5 20 1 1.2391 1 1 1 H47 ? bmse000650 5 20 1 1.2391 1 1 1 H48 ? bmse000650 5 20 2 29.0583 1 1 1 C8 ? bmse000650 5 21 1 1.4661 1 1 1 H55 ? bmse000650 5 21 1 1.4661 1 1 1 H56 ? bmse000650 5 21 2 27.7405 1 1 1 C12 ? bmse000650 5 22 1 1.3569 1 1 1 H55 ? bmse000650 5 22 1 1.3569 1 1 1 H56 ? bmse000650 5 22 2 27.7405 1 1 1 C12 ? bmse000650 5 23 1 1.8345 1 1 1 H41 'Long range coupling with peak(s) to c11, 15' bmse000650 5 23 1 1.8345 1 1 1 H42 'Long range coupling with peak(s) to c11, 15' bmse000650 5 23 2 27.1598 1 1 1 C5 'Long range coupling with peak(s) to c11, 15' bmse000650 5 24 1 1.1255 1 1 1 H41 ? bmse000650 5 24 1 1.1255 1 1 1 H42 ? bmse000650 5 24 2 27.1598 1 1 1 C5 ? bmse000650 5 25 1 2.0155 1 1 1 H62 'Long range coupling with peak(s) to c8' bmse000650 5 25 2 26.1324 1 1 1 C18 'Long range coupling with peak(s) to c8' bmse000650 5 26 1 1.5993 1 1 1 H43 ? bmse000650 5 26 1 1.5993 1 1 1 H44 ? bmse000650 5 26 2 22.9557 1 1 1 C6 ? bmse000650 5 27 1 0.9223 1 1 1 H43 ? bmse000650 5 27 1 0.9223 1 1 1 H44 ? bmse000650 5 27 2 22.9557 1 1 1 C6 ? bmse000650 5 28 1 0.7441 1 1 1 H33 ? bmse000650 5 28 1 0.7441 1 1 1 H35 ? bmse000650 5 28 1 0.7441 1 1 1 H34 ? bmse000650 5 28 2 22.1917 1 1 1 C2 ? bmse000650 5 29 1 0.8407 1 1 1 H30 'Long range coupling with peak(s) to c21' bmse000650 5 29 1 0.8407 1 1 1 H31 'Long range coupling with peak(s) to c21' bmse000650 5 29 1 0.8407 1 1 1 H32 'Long range coupling with peak(s) to c21' bmse000650 5 29 2 16.6139 1 1 1 C1 'Long range coupling with peak(s) to c21' bmse000650 5 30 1 0.5465 1 1 1 H36 ? bmse000650 5 30 1 0.5465 1 1 1 H38 ? bmse000650 5 30 1 0.5465 1 1 1 H37 ? bmse000650 5 30 2 12.1478 1 1 1 C3 ? bmse000650 5 stop_ save_