data_bmse000644 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000644 _Entry.Title glycodesoxycholic_acid _Entry.Version_type update _Entry.Submission_date 2009-10-23 _Entry.Accession_date 2009-10-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2009-10-23 _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.BMRB_internal_directory_name glycodesoxycholic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000644 2 Mark Anderson E. bmse000644 3 John Markley L. bmse000644 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 bmse000644 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000644 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 26 bmse000644 '1H chemical shifts' 41 bmse000644 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 . . 2009-10-23 2009-10-23 original BMRB 'Original spectra from MMC' bmse000644 2 . . 2009-11-19 2009-10-23 update BMRB 'Replaced structure with correct ketone form' bmse000644 3 . . 2009-11-30 2009-10-23 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000644 4 . . 2010-01-15 2009-10-23 update Author 'updated peak lists with new referencing' bmse000644 5 . . 2010-11-12 2009-10-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000644 6 . . 2010-11-12 2009-10-23 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000644 7 . . 2011-01-31 2009-10-23 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000644 8 . . 2011-03-04 2009-10-23 update BMRB 'Fixed peak list ID issue' bmse000644 9 . . 2011-04-04 2009-10-23 update BMRB 'Added Provenance tag to chem_comp' bmse000644 10 . . 2011-04-07 2009-10-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000644 11 . . 2011-04-11 2009-10-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000644 12 . . 2011-09-09 2009-10-23 update BMRB 'Brought up to date with latest Dictionary' bmse000644 13 . . 2011-12-14 2009-10-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000644 14 . . 2011-12-16 2009-10-23 update BMRB 'Standardized solvent' bmse000644 15 . . 2012-09-13 2009-10-23 update BMRB 'Added PubChem SID 111677783 to database loop' bmse000644 16 . . 2012-10-17 2009-10-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000644 17 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000644 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000644 _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. bmse000644 1 2 T. Barrett T. ? bmse000644 1 3 D. Benson D. A. bmse000644 1 4 S. Bryant S. H. bmse000644 1 5 K. Canese K. ? bmse000644 1 6 V. Chetvenin V. ? bmse000644 1 7 D. Church D. M. bmse000644 1 8 M. DiCuccio M. ? bmse000644 1 9 R. Edgar R. ? bmse000644 1 10 S. Federhen S. ? bmse000644 1 11 L. Geer L. Y. bmse000644 1 12 W. Helmberg W. ? bmse000644 1 13 Y. Kapustin Y. ? bmse000644 1 14 D. Kenton D. L. bmse000644 1 15 O. Khovayko O. ? bmse000644 1 16 D. Lipman D. J. bmse000644 1 17 T. Madden T. L. bmse000644 1 18 D. Maglott D. R. bmse000644 1 19 J. Ostell J. ? bmse000644 1 20 K. Pruitt K. D. bmse000644 1 21 G. Schuler G. D. bmse000644 1 22 L. Schriml L. M. bmse000644 1 23 E. Sequeira E. ? bmse000644 1 24 S. Sherry S. T. bmse000644 1 25 K. Sirotkin K. ? bmse000644 1 26 A. Souvorov A. ? bmse000644 1 27 G. Starchenko G. ? bmse000644 1 28 T. Suzek T. O. bmse000644 1 29 R. Tatusov R. ? bmse000644 1 30 T. Tatusova T. A. bmse000644 1 31 L. Bagner L. ? bmse000644 1 32 E. Yaschenko E. ? bmse000644 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000644 _Assembly.ID 1 _Assembly.Name 'glycodesoxycholic 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 'glycodesoxycholic acid' 1 $glycodesoxycholic-acid yes native no no bmse000644 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_glycodesoxycholic-acid _Entity.Sf_category entity _Entity.Sf_framecode glycodesoxycholic-acid _Entity.Entry_ID bmse000644 _Entity.ID 1 _Entity.Name 'glycodesoxycholic 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 bmse000644 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 bmse000644 _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 $glycodesoxycholic-acid n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000644 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 bmse000644 _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 $glycodesoxycholic-acid 'chemical synthesis' bmse000644 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 bmse000644 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'glycodesoxycholic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000644 _Chem_comp.InChI_code ; InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 ; _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C26 H43 N O5' _Chem_comp.Formula_weight 449.62332 _Chem_comp.Formula_mono_iso_wt_nat 449.314123496 _Chem_comp.Formula_mono_iso_wt_13C 475.4013492788 _Chem_comp.Formula_mono_iso_wt_15N 450.3111583892 _Chem_comp.Formula_mono_iso_wt_13C_15N 476.398384172 _Chem_comp.Image_file_name bmse000644.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000644.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 N-(3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl)glycine synonym bmse000644 1 glycodeoxycholate synonym bmse000644 1 'deoxycholic acid glycine conjugate' synonym bmse000644 1 'glycodeoxycholic acid' synonym bmse000644 1 GLYCODEOXYCHOLIC_ACID synonym bmse000644 1 'glycodesoxycholic acid' synonym bmse000644 1 Glycodeoxycholate synonym bmse000644 1 deoxycholylglycine synonym bmse000644 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 ; 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid ; PUBCHEM_IUPAC_NAME bmse000644 1 ; 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000644 1 ; 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000644 1 ; 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxopentyl]amino]acetic acid ; PUBCHEM_IUPAC_CAS_NAME bmse000644 1 ; 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanoic acid ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000644 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)NCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C bmse000644 1 isomeric C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C bmse000644 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 O1 O 7.0628 0.2886 1 bmse000644 1 O2 O 2.5357 -4.2638 2 bmse000644 1 O3 O 14.0317 3.7203 3 bmse000644 1 O4 O 12.3854 4.2584 4 bmse000644 1 N5 N 11.7640 2.3573 5 bmse000644 1 C6 C 7.9288 -1.2114 6 bmse000644 1 C7 C 7.9288 -2.2114 7 bmse000644 1 C8 C 7.0628 -2.7114 8 bmse000644 1 C9 C 6.1968 -2.2114 9 bmse000644 1 C10 C 5.2868 -2.7183 10 bmse000644 1 C11 C 8.8750 -0.9067 11 bmse000644 1 C12 C 7.0628 -0.7114 12 bmse000644 1 C13 C 6.1968 -1.2114 13 bmse000644 1 C14 C 5.2787 -3.7599 14 bmse000644 1 C15 C 8.8750 -2.5162 15 bmse000644 1 C16 C 7.0789 -3.7529 16 bmse000644 1 C17 C 9.4586 -1.7114 17 bmse000644 1 C18 C 6.1808 -4.2807 18 bmse000644 1 C19 C 4.3599 -2.1542 19 bmse000644 1 C20 C 7.9288 -0.2114 20 bmse000644 1 C21 C 9.1857 0.0438 21 bmse000644 1 C22 C 4.3433 -4.3096 22 bmse000644 1 C23 C 5.2945 -1.7183 23 bmse000644 1 C24 C 3.4120 -2.6821 24 bmse000644 1 C25 C 3.4037 -3.7671 25 bmse000644 1 C26 C 10.1642 0.2501 26 bmse000644 1 C27 C 8.5179 0.7881 27 bmse000644 1 C28 C 10.4749 1.2006 28 bmse000644 1 C29 C 11.4534 1.4068 29 bmse000644 1 C30 C 12.7425 2.5635 30 bmse000644 1 C31 C 13.0532 3.5140 31 bmse000644 1 H32 H 8.0135 -3.0069 32 bmse000644 1 H33 H 7.7587 -3.1061 33 bmse000644 1 H34 H 6.8896 -1.8114 34 bmse000644 1 H35 H 9.6654 -0.7826 35 bmse000644 1 H36 H 7.5997 -0.4014 36 bmse000644 1 H37 H 5.9847 -0.6288 37 bmse000644 1 H38 H 5.5862 -1.3191 38 bmse000644 1 H39 H 5.2818 -4.5599 39 bmse000644 1 H40 H 8.6240 -3.0831 40 bmse000644 1 H41 H 9.4124 -2.8254 41 bmse000644 1 H42 H 7.2969 -4.3333 42 bmse000644 1 H43 H 7.6880 -3.6374 43 bmse000644 1 H44 H 9.9195 -2.1261 44 bmse000644 1 H45 H 9.9195 -1.2967 45 bmse000644 1 H46 H 5.7835 -4.7567 46 bmse000644 1 H47 H 6.5818 -4.7536 47 bmse000644 1 H48 H 4.7681 -1.6875 48 bmse000644 1 H49 H 3.9700 -1.6721 49 bmse000644 1 H50 H 7.3088 -0.2114 50 bmse000644 1 H51 H 7.9288 0.4086 51 bmse000644 1 H52 H 8.5488 -0.2114 52 bmse000644 1 H53 H 9.3783 0.6332 53 bmse000644 1 H54 H 3.9460 -4.7856 54 bmse000644 1 H55 H 4.7443 -4.7825 55 bmse000644 1 H56 H 5.9145 -1.7231 56 bmse000644 1 H57 H 5.2993 -1.0983 57 bmse000644 1 H58 H 4.6745 -1.7135 58 bmse000644 1 H59 H 2.8004 -2.7835 59 bmse000644 1 H60 H 3.2075 -2.0968 60 bmse000644 1 H61 H 3.4025 -4.3871 61 bmse000644 1 H62 H 6.5259 0.5986 62 bmse000644 1 H63 H 10.7780 0.1627 63 bmse000644 1 H64 H 10.1848 -0.3696 64 bmse000644 1 H65 H 8.9793 1.2022 65 bmse000644 1 H66 H 8.1038 1.2496 66 bmse000644 1 H67 H 8.0564 0.3741 67 bmse000644 1 H68 H 10.4543 1.8202 68 bmse000644 1 H69 H 9.8611 1.2879 69 bmse000644 1 H70 H 2.0000 -3.9517 70 bmse000644 1 H71 H 11.3500 2.8188 71 bmse000644 1 H72 H 12.7631 1.9439 72 bmse000644 1 H73 H 13.3564 2.4762 73 bmse000644 1 H74 H 14.2243 4.3096 74 bmse000644 1 O75 O 12.1212 0.6625 75 bmse000644 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O1 O1 bmse000644 1 O2 O2 bmse000644 1 O3 O3 bmse000644 1 O4 O4 bmse000644 1 N5 N5 bmse000644 1 C6 C6 bmse000644 1 C7 C7 bmse000644 1 C8 C8 bmse000644 1 C9 C9 bmse000644 1 C10 C10 bmse000644 1 C11 C11 bmse000644 1 C12 C12 bmse000644 1 C13 C13 bmse000644 1 C14 C14 bmse000644 1 C15 C15 bmse000644 1 C16 C16 bmse000644 1 C17 C17 bmse000644 1 C18 C18 bmse000644 1 C19 C19 bmse000644 1 C20 C20 bmse000644 1 C21 C21 bmse000644 1 C22 C22 bmse000644 1 C23 C23 bmse000644 1 C24 C24 bmse000644 1 C25 C25 bmse000644 1 C26 C26 bmse000644 1 C27 C27 bmse000644 1 C28 C28 bmse000644 1 C29 C29 bmse000644 1 C30 C30 bmse000644 1 C31 C31 bmse000644 1 H32 H32 bmse000644 1 H33 H33 bmse000644 1 H34 H34 bmse000644 1 H35 H35 bmse000644 1 H36 H36 bmse000644 1 H37 H37 bmse000644 1 H38 H38 bmse000644 1 H39 H39 bmse000644 1 H40 H40 bmse000644 1 H41 H41 bmse000644 1 H42 H42 bmse000644 1 H43 H43 bmse000644 1 H44 H44 bmse000644 1 H45 H45 bmse000644 1 H46 H46 bmse000644 1 H47 H47 bmse000644 1 H48 H48 bmse000644 1 H49 H49 bmse000644 1 H50 H50 bmse000644 1 H51 H51 bmse000644 1 H52 H52 bmse000644 1 H53 H53 bmse000644 1 H54 H54 bmse000644 1 H55 H55 bmse000644 1 H56 H56 bmse000644 1 H57 H57 bmse000644 1 H58 H58 bmse000644 1 H59 H59 bmse000644 1 H60 H60 bmse000644 1 H61 H61 bmse000644 1 H62 H62 bmse000644 1 H63 H63 bmse000644 1 H64 H64 bmse000644 1 H65 H65 bmse000644 1 H66 H66 bmse000644 1 H67 H67 bmse000644 1 H68 H68 bmse000644 1 H69 H69 bmse000644 1 H70 H70 bmse000644 1 H71 H71 bmse000644 1 H72 H72 bmse000644 1 H73 H73 bmse000644 1 H74 H74 bmse000644 1 O75 O75 bmse000644 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 C12 O1 bmse000644 1 2 covalent SING O1 H62 bmse000644 1 3 covalent SING C25 O2 bmse000644 1 4 covalent SING O2 H70 bmse000644 1 5 covalent SING O3 C31 bmse000644 1 6 covalent SING O3 H74 bmse000644 1 7 covalent DOUB O4 C31 bmse000644 1 8 covalent SING N5 C29 bmse000644 1 9 covalent SING N5 C30 bmse000644 1 10 covalent SING N5 H71 bmse000644 1 11 covalent SING C6 C7 bmse000644 1 12 covalent SING C6 C11 bmse000644 1 13 covalent SING C6 C12 bmse000644 1 14 covalent SING C6 C20 bmse000644 1 15 covalent SING C7 C8 bmse000644 1 16 covalent SING C7 C15 bmse000644 1 17 covalent SING C7 H32 bmse000644 1 18 covalent SING C8 C9 bmse000644 1 19 covalent SING C8 C16 bmse000644 1 20 covalent SING C8 H33 bmse000644 1 21 covalent SING C9 C10 bmse000644 1 22 covalent SING C9 C13 bmse000644 1 23 covalent SING C9 H34 bmse000644 1 24 covalent SING C10 C14 bmse000644 1 25 covalent SING C10 C19 bmse000644 1 26 covalent SING C10 C23 bmse000644 1 27 covalent SING C11 C17 bmse000644 1 28 covalent SING C11 C21 bmse000644 1 29 covalent SING C11 H35 bmse000644 1 30 covalent SING C12 C13 bmse000644 1 31 covalent SING C12 H36 bmse000644 1 32 covalent SING C13 H37 bmse000644 1 33 covalent SING C13 H38 bmse000644 1 34 covalent SING C14 C18 bmse000644 1 35 covalent SING C14 C22 bmse000644 1 36 covalent SING C14 H39 bmse000644 1 37 covalent SING C15 C17 bmse000644 1 38 covalent SING C15 H40 bmse000644 1 39 covalent SING C15 H41 bmse000644 1 40 covalent SING C16 C18 bmse000644 1 41 covalent SING C16 H42 bmse000644 1 42 covalent SING C16 H43 bmse000644 1 43 covalent SING C17 H44 bmse000644 1 44 covalent SING C17 H45 bmse000644 1 45 covalent SING C18 H46 bmse000644 1 46 covalent SING C18 H47 bmse000644 1 47 covalent SING C19 C24 bmse000644 1 48 covalent SING C19 H48 bmse000644 1 49 covalent SING C19 H49 bmse000644 1 50 covalent SING C20 H50 bmse000644 1 51 covalent SING C20 H51 bmse000644 1 52 covalent SING C20 H52 bmse000644 1 53 covalent SING C21 C26 bmse000644 1 54 covalent SING C21 C27 bmse000644 1 55 covalent SING C21 H53 bmse000644 1 56 covalent SING C22 C25 bmse000644 1 57 covalent SING C22 H54 bmse000644 1 58 covalent SING C22 H55 bmse000644 1 59 covalent SING C23 H56 bmse000644 1 60 covalent SING C23 H57 bmse000644 1 61 covalent SING C23 H58 bmse000644 1 62 covalent SING C24 C25 bmse000644 1 63 covalent SING C24 H59 bmse000644 1 64 covalent SING C24 H60 bmse000644 1 65 covalent SING C25 H61 bmse000644 1 66 covalent SING C26 C28 bmse000644 1 67 covalent SING C26 H63 bmse000644 1 68 covalent SING C26 H64 bmse000644 1 69 covalent SING C27 H65 bmse000644 1 70 covalent SING C27 H66 bmse000644 1 71 covalent SING C27 H67 bmse000644 1 72 covalent SING C28 C29 bmse000644 1 73 covalent SING C28 H68 bmse000644 1 74 covalent SING C28 H69 bmse000644 1 75 covalent DOUB C29 O75 bmse000644 1 76 covalent SING C30 C31 bmse000644 1 77 covalent SING C30 H72 bmse000644 1 78 covalent SING C30 H73 bmse000644 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 111677783 sid 'glycodesoxycholic acid' 'matching entry' bmse000644 1 no PubChem 3035026_3 cid 'glycodesoxycholic acid' 'matching entry' bmse000644 1 yes MMCD cq_10721 ? 'glycodesoxycholic acid' 'matching entry' bmse000644 1 no PubChem 72390615 sid 'glycodesoxycholic acid' 'matching entry' bmse000644 1 no PubChem 17425128 sid 'glycodesoxycholic acid' 'matching entry' bmse000644 1 no PubChem 57394168 sid 'glycodesoxycholic acid' 'matching entry' bmse000644 1 no 'CAS Registry' 360-65-6 'registry number' 'glycodesoxycholic acid' 'matching entry' bmse000644 1 no ChEBI CHEBI:27471 ? 'glycodesoxycholic acid' 'matching entry' bmse000644 1 no ZINC ZINC08837267 ? 'glycodesoxycholic acid' 'matching entry' bmse000644 1 yes MDL MFCD0050922 ? 'glycodesoxycholic acid' 'matching entry' bmse000644 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 bmse000644 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000644 _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 'glycodesoxycholic acid' 'natural abundance' 1 $glycodesoxycholic-acid Solute Saturated 1 Sigma 'glycodesoxycholic acid' n/a bmse000644 1 2 methanol '100% deuterated' 1 ? Solvent 100 % ? ? ? bmse000644 1 3 TMS ? 1 ? Reference 10 mM ? ? ? bmse000644 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 bmse000644 _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 n/a pH bmse000644 1 temperature 298 K bmse000644 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000644 _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' bmse000644 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000644 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000644 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000644 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000644 2 Processing bmse000644 2 'Data analysis' bmse000644 2 'Peak picking' bmse000644 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000644 _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' bmse000644 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000644 3 'Peak picking' bmse000644 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000644 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000644 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000644 4 'Peak picking' bmse000644 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000644 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000644 _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_400 bmse000644 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000644 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000644 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000644 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000644 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000644 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000644 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000644 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 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000644 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000644 1 2 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000644 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000644 1 3 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000644 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000644 1 4 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000644 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000644 1 5 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000644 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000644 1 6 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000644 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000644 1 7 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000644 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000644 1 8 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000644 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000644 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 bmse000644 _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 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000644 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000644 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 bmse000644 _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 bmse000644 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000644 1 3 '1D 13C' 1 $sample_1 bmse000644 1 4 '1D DEPT90' 1 $sample_1 bmse000644 1 5 '1D DEPT135' 1 $sample_1 bmse000644 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000644 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000644 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000644 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 bmse000644 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 C6 C 13 47.867 1 C6 bmse000644 1 2 1 1 1 C7 C 13 49.585 1 C7 bmse000644 1 3 1 1 1 C8 C 13 37.756 4 C8 bmse000644 1 4 1 1 1 C9 C 13 35.118 1 C9 bmse000644 1 5 1 1 1 C10 C 13 35.608 1 C10 bmse000644 1 6 1 1 1 C11 C 13 48.427 1 C11 bmse000644 1 7 1 1 1 C12 C 13 74.369 1 C12 bmse000644 1 8 1 1 1 C13 C 13 37.501 4 C13 bmse000644 1 9 1 1 1 C14 C 13 43.930 1 C14 bmse000644 1 10 1 1 1 C15 C 13 25.178 1 C15 bmse000644 1 11 1 1 1 C16 C 13 36.752 4 C16 bmse000644 1 12 1 1 1 C17 C 13 33.370 4 C17 bmse000644 1 13 1 1 1 C18 C 13 31.368 4 C18 bmse000644 1 14 1 1 1 C19 C 13 30.198 4 C19 bmse000644 1 15 1 1 1 C20 C 13 13.514 1 C20 bmse000644 1 16 1 1 1 C21 C 13 37.069 4 C21 bmse000644 1 17 1 1 1 C22 C 13 28.926 4 C22 bmse000644 1 18 1 1 1 C23 C 13 24.017 1 C23 bmse000644 1 19 1 1 1 C24 C 13 28.712 4 C24 bmse000644 1 20 1 1 1 C25 C 13 72.845 1 C25 bmse000644 1 21 1 1 1 C26 C 13 27.772 4 C26 bmse000644 1 22 1 1 1 C27 C 13 17.960 1 C27 bmse000644 1 23 1 1 1 C28 C 13 34.088 1 C28 bmse000644 1 24 1 1 1 C29 C 13 177.535 1 C29 bmse000644 1 25 1 1 1 C30 C 13 42.032 1 C30 bmse000644 1 26 1 1 1 C31 C 13 173.384 1 C31 bmse000644 1 27 1 1 1 H32 H 1 1.853 4 H32 bmse000644 1 28 1 1 1 H33 H 1 1.621 4 H33 bmse000644 1 29 1 1 1 H34 H 1 1.379 4 H34 bmse000644 1 30 1 1 1 H35 H 1 1.151 4 H35 bmse000644 1 31 1 1 1 H36 H 1 3.967 1 H36 bmse000644 1 32 1 1 1 H37 H 1 1.853 4 H37 bmse000644 1 33 1 1 1 H38 H 1 1.621 4 H38 bmse000644 1 34 1 1 1 H39 H 1 1.379 4 H39 bmse000644 1 35 1 1 1 H40 H 1 1.151 4 H40 bmse000644 1 36 1 1 1 H41 H 1 1.853 4 H41 bmse000644 1 37 1 1 1 H42 H 1 1.621 4 H42 bmse000644 1 38 1 1 1 H43 H 1 1.379 4 H43 bmse000644 1 39 1 1 1 H44 H 1 1.151 4 H44 bmse000644 1 40 1 1 1 H45 H 1 1.853 4 H45 bmse000644 1 41 1 1 1 H46 H 1 1.621 4 H46 bmse000644 1 42 1 1 1 H47 H 1 1.379 4 H47 bmse000644 1 43 1 1 1 H48 H 1 1.151 4 H48 bmse000644 1 44 1 1 1 H49 H 1 1.853 4 H49 bmse000644 1 45 1 1 1 H50 H 1 0.718 1 H50 bmse000644 1 46 1 1 1 H51 H 1 0.718 1 H51 bmse000644 1 47 1 1 1 H52 H 1 0.718 1 H52 bmse000644 1 48 1 1 1 H53 H 1 1.621 4 H53 bmse000644 1 49 1 1 1 H54 H 1 1.379 4 H54 bmse000644 1 50 1 1 1 H55 H 1 1.151 4 H55 bmse000644 1 51 1 1 1 H56 H 1 0.938 1 H56 bmse000644 1 52 1 1 1 H57 H 1 0.938 1 H57 bmse000644 1 53 1 1 1 H58 H 1 0.938 1 H58 bmse000644 1 54 1 1 1 H59 H 1 1.853 4 H59 bmse000644 1 55 1 1 1 H60 H 1 1.621 4 H60 bmse000644 1 56 1 1 1 H61 H 1 3.531 1 H61 bmse000644 1 57 1 1 1 H63 H 1 1.379 4 H63 bmse000644 1 58 1 1 1 H64 H 1 1.151 4 H64 bmse000644 1 59 1 1 1 H65 H 1 1.037 1 H65 bmse000644 1 60 1 1 1 H66 H 1 1.037 1 H66 bmse000644 1 61 1 1 1 H67 H 1 1.037 1 H67 bmse000644 1 62 1 1 1 H68 H 1 1.853 4 H68 bmse000644 1 63 1 1 1 H69 H 1 1.621 4 H69 bmse000644 1 64 1 1 1 H72 H 1 2.327 2 H72 bmse000644 1 65 1 1 1 H73 H 1 2.178 2 H73 bmse000644 1 66 1 1 1 H74 H 1 3.891 1 H74 bmse000644 1 67 1 1 1 H75 H 1 3.891 1 H75 bmse000644 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 3 bmse000644 1 1 16 bmse000644 1 2 8 bmse000644 1 2 11 bmse000644 1 2 12 bmse000644 1 2 13 bmse000644 1 2 14 bmse000644 1 2 17 bmse000644 1 2 19 bmse000644 1 2 21 bmse000644 1 3 27 bmse000644 1 3 28 bmse000644 1 3 29 bmse000644 1 3 30 bmse000644 1 3 32 bmse000644 1 3 33 bmse000644 1 3 34 bmse000644 1 3 35 bmse000644 1 3 36 bmse000644 1 3 37 bmse000644 1 3 38 bmse000644 1 3 39 bmse000644 1 3 40 bmse000644 1 3 41 bmse000644 1 3 42 bmse000644 1 3 43 bmse000644 1 3 44 bmse000644 1 3 48 bmse000644 1 3 49 bmse000644 1 3 50 bmse000644 1 3 54 bmse000644 1 3 55 bmse000644 1 3 57 bmse000644 1 3 58 bmse000644 1 3 62 bmse000644 1 3 63 bmse000644 1 4 64 bmse000644 1 4 65 bmse000644 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 bmse000644 _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' 4807.69230769231 bmse000644 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 bmse000644 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000644 1 2 bmse000644 1 3 bmse000644 1 4 bmse000644 1 5 bmse000644 1 6 bmse000644 1 7 bmse000644 1 8 bmse000644 1 9 bmse000644 1 10 bmse000644 1 11 bmse000644 1 12 bmse000644 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 bmse000644 1 2 2 integration bmse000644 1 3 1 integration bmse000644 1 4 1 integration bmse000644 1 5 1 integration bmse000644 1 6 7 integration bmse000644 1 7 3 integration bmse000644 1 8 11 integration bmse000644 1 9 2 integration bmse000644 1 10 3 integration bmse000644 1 11 3 integration bmse000644 1 12 3 integration bmse000644 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 3.956 t bmse000644 1 2 1 3.880 s bmse000644 1 3 1 3.520 hpt bmse000644 1 4 1 2.316 m bmse000644 1 5 1 2.167 m bmse000644 1 6 1 1.842 m bmse000644 1 7 1 1.610 m bmse000644 1 8 1 1.368 m bmse000644 1 9 1 1.140 m bmse000644 1 10 1 1.026 d bmse000644 1 11 1 0.927 s bmse000644 1 12 1 0.707 s bmse000644 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 3.956 1 1 1 H36 bmse000644 1 2 1 3.880 1 1 1 H74 bmse000644 1 2 1 3.880 1 1 1 H75 bmse000644 1 3 1 3.520 1 1 1 H61 bmse000644 1 4 1 2.316 1 1 1 H72 bmse000644 1 4 1 2.316 1 1 1 H73 bmse000644 1 5 1 2.167 1 1 1 H72 bmse000644 1 5 1 2.167 1 1 1 H73 bmse000644 1 6 1 1.842 1 1 1 H32 bmse000644 1 6 1 1.842 1 1 1 H33 bmse000644 1 6 1 1.842 1 1 1 H34 bmse000644 1 6 1 1.842 1 1 1 H35 bmse000644 1 6 1 1.842 1 1 1 H37 bmse000644 1 6 1 1.842 1 1 1 H38 bmse000644 1 6 1 1.842 1 1 1 H39 bmse000644 1 6 1 1.842 1 1 1 H40 bmse000644 1 6 1 1.842 1 1 1 H41 bmse000644 1 6 1 1.842 1 1 1 H42 bmse000644 1 6 1 1.842 1 1 1 H43 bmse000644 1 6 1 1.842 1 1 1 H44 bmse000644 1 6 1 1.842 1 1 1 H45 bmse000644 1 6 1 1.842 1 1 1 H46 bmse000644 1 6 1 1.842 1 1 1 H47 bmse000644 1 6 1 1.842 1 1 1 H48 bmse000644 1 6 1 1.842 1 1 1 H49 bmse000644 1 6 1 1.842 1 1 1 H53 bmse000644 1 6 1 1.842 1 1 1 H54 bmse000644 1 6 1 1.842 1 1 1 H55 bmse000644 1 6 1 1.842 1 1 1 H59 bmse000644 1 6 1 1.842 1 1 1 H60 bmse000644 1 6 1 1.842 1 1 1 H63 bmse000644 1 6 1 1.842 1 1 1 H64 bmse000644 1 6 1 1.842 1 1 1 H68 bmse000644 1 6 1 1.842 1 1 1 H69 bmse000644 1 7 1 1.610 1 1 1 H32 bmse000644 1 7 1 1.610 1 1 1 H33 bmse000644 1 7 1 1.610 1 1 1 H34 bmse000644 1 7 1 1.610 1 1 1 H35 bmse000644 1 7 1 1.610 1 1 1 H37 bmse000644 1 7 1 1.610 1 1 1 H38 bmse000644 1 7 1 1.610 1 1 1 H39 bmse000644 1 7 1 1.610 1 1 1 H40 bmse000644 1 7 1 1.610 1 1 1 H41 bmse000644 1 7 1 1.610 1 1 1 H42 bmse000644 1 7 1 1.610 1 1 1 H43 bmse000644 1 7 1 1.610 1 1 1 H44 bmse000644 1 7 1 1.610 1 1 1 H45 bmse000644 1 7 1 1.610 1 1 1 H46 bmse000644 1 7 1 1.610 1 1 1 H47 bmse000644 1 7 1 1.610 1 1 1 H48 bmse000644 1 7 1 1.610 1 1 1 H49 bmse000644 1 7 1 1.610 1 1 1 H53 bmse000644 1 7 1 1.610 1 1 1 H54 bmse000644 1 7 1 1.610 1 1 1 H55 bmse000644 1 7 1 1.610 1 1 1 H59 bmse000644 1 7 1 1.610 1 1 1 H60 bmse000644 1 7 1 1.610 1 1 1 H63 bmse000644 1 7 1 1.610 1 1 1 H64 bmse000644 1 7 1 1.610 1 1 1 H68 bmse000644 1 7 1 1.610 1 1 1 H69 bmse000644 1 8 1 1.368 1 1 1 H32 bmse000644 1 8 1 1.368 1 1 1 H33 bmse000644 1 8 1 1.368 1 1 1 H34 bmse000644 1 8 1 1.368 1 1 1 H35 bmse000644 1 8 1 1.368 1 1 1 H37 bmse000644 1 8 1 1.368 1 1 1 H38 bmse000644 1 8 1 1.368 1 1 1 H39 bmse000644 1 8 1 1.368 1 1 1 H40 bmse000644 1 8 1 1.368 1 1 1 H41 bmse000644 1 8 1 1.368 1 1 1 H42 bmse000644 1 8 1 1.368 1 1 1 H43 bmse000644 1 8 1 1.368 1 1 1 H44 bmse000644 1 8 1 1.368 1 1 1 H45 bmse000644 1 8 1 1.368 1 1 1 H46 bmse000644 1 8 1 1.368 1 1 1 H47 bmse000644 1 8 1 1.368 1 1 1 H48 bmse000644 1 8 1 1.368 1 1 1 H49 bmse000644 1 8 1 1.368 1 1 1 H53 bmse000644 1 8 1 1.368 1 1 1 H54 bmse000644 1 8 1 1.368 1 1 1 H55 bmse000644 1 8 1 1.368 1 1 1 H59 bmse000644 1 8 1 1.368 1 1 1 H60 bmse000644 1 8 1 1.368 1 1 1 H63 bmse000644 1 8 1 1.368 1 1 1 H64 bmse000644 1 8 1 1.368 1 1 1 H68 bmse000644 1 8 1 1.368 1 1 1 H69 bmse000644 1 9 1 1.140 1 1 1 H32 bmse000644 1 9 1 1.140 1 1 1 H33 bmse000644 1 9 1 1.140 1 1 1 H34 bmse000644 1 9 1 1.140 1 1 1 H35 bmse000644 1 9 1 1.140 1 1 1 H37 bmse000644 1 9 1 1.140 1 1 1 H38 bmse000644 1 9 1 1.140 1 1 1 H39 bmse000644 1 9 1 1.140 1 1 1 H40 bmse000644 1 9 1 1.140 1 1 1 H41 bmse000644 1 9 1 1.140 1 1 1 H42 bmse000644 1 9 1 1.140 1 1 1 H43 bmse000644 1 9 1 1.140 1 1 1 H44 bmse000644 1 9 1 1.140 1 1 1 H45 bmse000644 1 9 1 1.140 1 1 1 H46 bmse000644 1 9 1 1.140 1 1 1 H47 bmse000644 1 9 1 1.140 1 1 1 H48 bmse000644 1 9 1 1.140 1 1 1 H49 bmse000644 1 9 1 1.140 1 1 1 H53 bmse000644 1 9 1 1.140 1 1 1 H54 bmse000644 1 9 1 1.140 1 1 1 H55 bmse000644 1 9 1 1.140 1 1 1 H59 bmse000644 1 9 1 1.140 1 1 1 H60 bmse000644 1 9 1 1.140 1 1 1 H63 bmse000644 1 9 1 1.140 1 1 1 H64 bmse000644 1 9 1 1.140 1 1 1 H68 bmse000644 1 9 1 1.140 1 1 1 H69 bmse000644 1 10 1 1.026 1 1 1 H65 bmse000644 1 10 1 1.026 1 1 1 H66 bmse000644 1 10 1 1.026 1 1 1 H67 bmse000644 1 11 1 0.927 1 1 1 H56 bmse000644 1 11 1 0.927 1 1 1 H57 bmse000644 1 11 1 0.927 1 1 1 H58 bmse000644 1 12 1 0.707 1 1 1 H50 bmse000644 1 12 1 0.707 1 1 1 H51 bmse000644 1 12 1 0.707 1 1 1 H52 bmse000644 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000644 1 2 bmse000644 1 3 bmse000644 1 4 bmse000644 1 5 bmse000644 1 6 bmse000644 1 7 bmse000644 1 8 bmse000644 1 9 bmse000644 1 10 bmse000644 1 11 bmse000644 1 12 bmse000644 1 13 bmse000644 1 14 bmse000644 1 15 bmse000644 1 16 bmse000644 1 17 bmse000644 1 18 bmse000644 1 19 bmse000644 1 20 bmse000644 1 21 bmse000644 1 22 bmse000644 1 23 bmse000644 1 24 bmse000644 1 25 bmse000644 1 26 bmse000644 1 27 bmse000644 1 28 bmse000644 1 29 bmse000644 1 30 bmse000644 1 31 bmse000644 1 32 bmse000644 1 33 bmse000644 1 34 bmse000644 1 35 bmse000644 1 36 bmse000644 1 37 bmse000644 1 38 bmse000644 1 39 bmse000644 1 40 bmse000644 1 41 bmse000644 1 42 bmse000644 1 43 bmse000644 1 44 bmse000644 1 45 bmse000644 1 46 bmse000644 1 47 bmse000644 1 48 bmse000644 1 49 bmse000644 1 50 bmse000644 1 51 bmse000644 1 52 bmse000644 1 53 bmse000644 1 54 bmse000644 1 55 bmse000644 1 56 bmse000644 1 57 bmse000644 1 58 bmse000644 1 59 bmse000644 1 60 bmse000644 1 61 bmse000644 1 62 bmse000644 1 63 bmse000644 1 64 bmse000644 1 65 bmse000644 1 66 bmse000644 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 17.804 Height bmse000644 1 2 69.142 Height bmse000644 1 3 1.866 Height bmse000644 1 4 3.677 Height bmse000644 1 5 4.972 Height bmse000644 1 6 7.547 Height bmse000644 1 7 5.315 Height bmse000644 1 8 4.197 Height bmse000644 1 9 2.431 Height bmse000644 1 10 2.666 Height bmse000644 1 11 3.551 Height bmse000644 1 12 3.991 Height bmse000644 1 13 6.803 Height bmse000644 1 14 5.647 Height bmse000644 1 15 5.726 Height bmse000644 1 16 5.065 Height bmse000644 1 17 4.131 Height bmse000644 1 18 5.747 Height bmse000644 1 19 6.017 Height bmse000644 1 20 6.187 Height bmse000644 1 21 4.189 Height bmse000644 1 22 4.110 Height bmse000644 1 23 3.244 Height bmse000644 1 24 6.033 Height bmse000644 1 25 11.870 Height bmse000644 1 26 16.727 Height bmse000644 1 27 14.044 Height bmse000644 1 28 15.939 Height bmse000644 1 29 18.036 Height bmse000644 1 30 17.414 Height bmse000644 1 31 18.553 Height bmse000644 1 32 8.859 Height bmse000644 1 33 12.802 Height bmse000644 1 34 20.976 Height bmse000644 1 35 16.140 Height bmse000644 1 36 11.275 Height bmse000644 1 37 14.118 Height bmse000644 1 38 12.136 Height bmse000644 1 39 17.806 Height bmse000644 1 40 18.420 Height bmse000644 1 41 16.272 Height bmse000644 1 42 23.617 Height bmse000644 1 43 19.438 Height bmse000644 1 44 19.983 Height bmse000644 1 45 19.517 Height bmse000644 1 46 11.043 Height bmse000644 1 47 13.040 Height bmse000644 1 48 10.784 Height bmse000644 1 49 7.007 Height bmse000644 1 50 7.865 Height bmse000644 1 51 6.371 Height bmse000644 1 52 9.218 Height bmse000644 1 53 14.251 Height bmse000644 1 54 9.230 Height bmse000644 1 55 5.795 Height bmse000644 1 56 6.453 Height bmse000644 1 57 6.181 Height bmse000644 1 58 6.030 Height bmse000644 1 59 6.328 Height bmse000644 1 60 6.193 Height bmse000644 1 61 5.271 Height bmse000644 1 62 5.013 Height bmse000644 1 63 48.016 Height bmse000644 1 64 50.418 Height bmse000644 1 65 100.285 Height bmse000644 1 66 98.934 Height bmse000644 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 3.956 bmse000644 1 2 1 3.880 bmse000644 1 3 1 3.558 bmse000644 1 4 1 3.548 bmse000644 1 5 1 3.532 bmse000644 1 6 1 3.520 bmse000644 1 7 1 3.508 bmse000644 1 8 1 3.493 bmse000644 1 9 1 3.482 bmse000644 1 10 1 2.351 bmse000644 1 11 1 2.339 bmse000644 1 12 1 2.325 bmse000644 1 13 1 2.315 bmse000644 1 14 1 2.304 bmse000644 1 15 1 2.291 bmse000644 1 16 1 2.278 bmse000644 1 17 1 2.208 bmse000644 1 18 1 2.191 bmse000644 1 19 1 2.184 bmse000644 1 20 1 2.168 bmse000644 1 21 1 2.156 bmse000644 1 22 1 2.148 bmse000644 1 23 1 2.132 bmse000644 1 24 1 1.924 bmse000644 1 25 1 1.903 bmse000644 1 26 1 1.889 bmse000644 1 27 1 1.880 bmse000644 1 28 1 1.857 bmse000644 1 29 1 1.841 bmse000644 1 30 1 1.811 bmse000644 1 31 1 1.783 bmse000644 1 32 1 1.760 bmse000644 1 33 1 1.752 bmse000644 1 34 1 1.610 bmse000644 1 35 1 1.591 bmse000644 1 36 1 1.574 bmse000644 1 37 1 1.528 bmse000644 1 38 1 1.518 bmse000644 1 39 1 1.510 bmse000644 1 40 1 1.503 bmse000644 1 41 1 1.462 bmse000644 1 42 1 1.442 bmse000644 1 43 1 1.428 bmse000644 1 44 1 1.419 bmse000644 1 45 1 1.406 bmse000644 1 46 1 1.379 bmse000644 1 47 1 1.369 bmse000644 1 48 1 1.360 bmse000644 1 49 1 1.347 bmse000644 1 50 1 1.335 bmse000644 1 51 1 1.323 bmse000644 1 52 1 1.299 bmse000644 1 53 1 1.283 bmse000644 1 54 1 1.254 bmse000644 1 55 1 1.181 bmse000644 1 56 1 1.173 bmse000644 1 57 1 1.147 bmse000644 1 58 1 1.139 bmse000644 1 59 1 1.109 bmse000644 1 60 1 1.097 bmse000644 1 61 1 1.081 bmse000644 1 62 1 1.066 bmse000644 1 63 1 1.031 bmse000644 1 64 1 1.015 bmse000644 1 65 1 0.927 bmse000644 1 66 1 0.707 bmse000644 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 bmse000644 _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' 24038.4615384615 bmse000644 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 bmse000644 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000644 2 2 bmse000644 2 3 bmse000644 2 4 bmse000644 2 5 bmse000644 2 6 bmse000644 2 7 bmse000644 2 8 bmse000644 2 9 bmse000644 2 10 bmse000644 2 11 bmse000644 2 12 bmse000644 2 13 bmse000644 2 14 bmse000644 2 15 bmse000644 2 16 bmse000644 2 17 bmse000644 2 18 bmse000644 2 19 bmse000644 2 20 bmse000644 2 21 bmse000644 2 22 bmse000644 2 23 bmse000644 2 24 bmse000644 2 25 bmse000644 2 26 bmse000644 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 1 177.389 s bmse000644 2 2 1 173.238 s bmse000644 2 3 1 74.223 s bmse000644 2 4 1 72.699 s bmse000644 2 5 1 49.439 s bmse000644 2 6 1 48.281 s bmse000644 2 7 1 47.721 s bmse000644 2 8 1 43.784 s bmse000644 2 9 1 41.886 s bmse000644 2 10 1 37.610 s bmse000644 2 11 1 37.355 s bmse000644 2 12 1 36.923 s bmse000644 2 13 1 36.597 s bmse000644 2 14 1 35.462 s bmse000644 2 15 1 34.972 s bmse000644 2 16 1 33.942 s bmse000644 2 17 1 33.224 s bmse000644 2 18 1 31.223 s bmse000644 2 19 1 30.052 s bmse000644 2 20 1 28.780 s bmse000644 2 21 1 28.566 s bmse000644 2 22 1 27.626 s bmse000644 2 23 1 25.032 s bmse000644 2 24 1 23.871 s bmse000644 2 25 1 17.814 s bmse000644 2 26 1 13.368 s bmse000644 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 1 177.389 1 1 1 C29 bmse000644 2 2 1 173.238 1 1 1 C31 bmse000644 2 3 1 74.223 1 1 1 C12 bmse000644 2 4 1 72.699 1 1 1 C25 bmse000644 2 5 1 49.439 1 1 1 C7 bmse000644 2 6 1 48.281 1 1 1 C11 bmse000644 2 7 1 47.721 1 1 1 C6 bmse000644 2 8 1 43.784 1 1 1 C14 bmse000644 2 9 1 41.886 1 1 1 C30 bmse000644 2 10 1 37.610 1 1 1 C8 bmse000644 2 10 1 37.610 1 1 1 C21 bmse000644 2 11 1 37.355 1 1 1 C13 bmse000644 2 11 1 37.355 1 1 1 C16 bmse000644 2 11 1 37.355 1 1 1 C17 bmse000644 2 11 1 37.355 1 1 1 C18 bmse000644 2 11 1 37.355 1 1 1 C19 bmse000644 2 11 1 37.355 1 1 1 C22 bmse000644 2 11 1 37.355 1 1 1 C24 bmse000644 2 11 1 37.355 1 1 1 C26 bmse000644 2 12 1 36.923 1 1 1 C8 bmse000644 2 12 1 36.923 1 1 1 C21 bmse000644 2 13 1 36.597 1 1 1 C13 bmse000644 2 13 1 36.597 1 1 1 C16 bmse000644 2 13 1 36.597 1 1 1 C17 bmse000644 2 13 1 36.597 1 1 1 C18 bmse000644 2 13 1 36.597 1 1 1 C19 bmse000644 2 13 1 36.597 1 1 1 C22 bmse000644 2 13 1 36.597 1 1 1 C24 bmse000644 2 13 1 36.597 1 1 1 C26 bmse000644 2 14 1 35.462 1 1 1 C10 bmse000644 2 15 1 34.972 1 1 1 C9 bmse000644 2 16 1 33.942 1 1 1 C28 bmse000644 2 17 1 33.224 1 1 1 C13 bmse000644 2 17 1 33.224 1 1 1 C16 bmse000644 2 17 1 33.224 1 1 1 C17 bmse000644 2 17 1 33.224 1 1 1 C18 bmse000644 2 17 1 33.224 1 1 1 C19 bmse000644 2 17 1 33.224 1 1 1 C22 bmse000644 2 17 1 33.224 1 1 1 C24 bmse000644 2 17 1 33.224 1 1 1 C26 bmse000644 2 18 1 31.223 1 1 1 C13 bmse000644 2 18 1 31.223 1 1 1 C16 bmse000644 2 18 1 31.223 1 1 1 C17 bmse000644 2 18 1 31.223 1 1 1 C18 bmse000644 2 18 1 31.223 1 1 1 C19 bmse000644 2 18 1 31.223 1 1 1 C22 bmse000644 2 18 1 31.223 1 1 1 C24 bmse000644 2 18 1 31.223 1 1 1 C26 bmse000644 2 19 1 30.052 1 1 1 C13 bmse000644 2 19 1 30.052 1 1 1 C16 bmse000644 2 19 1 30.052 1 1 1 C17 bmse000644 2 19 1 30.052 1 1 1 C18 bmse000644 2 19 1 30.052 1 1 1 C19 bmse000644 2 19 1 30.052 1 1 1 C22 bmse000644 2 19 1 30.052 1 1 1 C24 bmse000644 2 19 1 30.052 1 1 1 C26 bmse000644 2 20 1 28.780 1 1 1 C13 bmse000644 2 20 1 28.780 1 1 1 C16 bmse000644 2 20 1 28.780 1 1 1 C17 bmse000644 2 20 1 28.780 1 1 1 C18 bmse000644 2 20 1 28.780 1 1 1 C19 bmse000644 2 20 1 28.780 1 1 1 C22 bmse000644 2 20 1 28.780 1 1 1 C24 bmse000644 2 20 1 28.780 1 1 1 C26 bmse000644 2 21 1 28.566 1 1 1 C13 bmse000644 2 21 1 28.566 1 1 1 C16 bmse000644 2 21 1 28.566 1 1 1 C17 bmse000644 2 21 1 28.566 1 1 1 C18 bmse000644 2 21 1 28.566 1 1 1 C19 bmse000644 2 21 1 28.566 1 1 1 C22 bmse000644 2 21 1 28.566 1 1 1 C24 bmse000644 2 21 1 28.566 1 1 1 C26 bmse000644 2 22 1 27.626 1 1 1 C13 bmse000644 2 22 1 27.626 1 1 1 C16 bmse000644 2 22 1 27.626 1 1 1 C17 bmse000644 2 22 1 27.626 1 1 1 C18 bmse000644 2 22 1 27.626 1 1 1 C19 bmse000644 2 22 1 27.626 1 1 1 C22 bmse000644 2 22 1 27.626 1 1 1 C24 bmse000644 2 22 1 27.626 1 1 1 C26 bmse000644 2 23 1 25.032 1 1 1 C15 bmse000644 2 24 1 23.871 1 1 1 C23 bmse000644 2 25 1 17.814 1 1 1 C27 bmse000644 2 26 1 13.368 1 1 1 C20 bmse000644 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000644 2 2 bmse000644 2 3 bmse000644 2 4 bmse000644 2 5 bmse000644 2 6 bmse000644 2 7 bmse000644 2 8 bmse000644 2 9 bmse000644 2 10 bmse000644 2 11 bmse000644 2 12 bmse000644 2 13 bmse000644 2 14 bmse000644 2 15 bmse000644 2 16 bmse000644 2 17 bmse000644 2 18 bmse000644 2 19 bmse000644 2 20 bmse000644 2 21 bmse000644 2 22 bmse000644 2 23 bmse000644 2 24 bmse000644 2 25 bmse000644 2 26 bmse000644 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 8.169 Height bmse000644 2 2 6.504 Height bmse000644 2 3 14.920 Height bmse000644 2 4 13.199 Height bmse000644 2 5 18.535 Height bmse000644 2 6 15.197 Height bmse000644 2 7 10.264 Height bmse000644 2 8 11.145 Height bmse000644 2 9 14.950 Height bmse000644 2 10 15.789 Height bmse000644 2 11 10.937 Height bmse000644 2 12 14.012 Height bmse000644 2 13 9.891 Height bmse000644 2 14 15.566 Height bmse000644 2 15 14.679 Height bmse000644 2 16 11.831 Height bmse000644 2 17 10.982 Height bmse000644 2 18 10.594 Height bmse000644 2 19 11.491 Height bmse000644 2 20 11.051 Height bmse000644 2 21 10.368 Height bmse000644 2 22 9.268 Height bmse000644 2 23 10.595 Height bmse000644 2 24 12.743 Height bmse000644 2 25 15.470 Height bmse000644 2 26 13.613 Height bmse000644 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 1 177.398 bmse000644 2 2 1 173.251 bmse000644 2 3 1 74.242 bmse000644 2 4 1 72.720 bmse000644 2 5 1 49.462 bmse000644 2 6 1 48.302 bmse000644 2 7 1 47.737 bmse000644 2 8 1 43.800 bmse000644 2 9 1 41.909 bmse000644 2 10 1 37.636 bmse000644 2 11 1 37.382 bmse000644 2 12 1 36.949 bmse000644 2 13 1 36.625 bmse000644 2 14 1 35.486 bmse000644 2 15 1 35.000 bmse000644 2 16 1 33.969 bmse000644 2 17 1 33.246 bmse000644 2 18 1 31.249 bmse000644 2 19 1 30.075 bmse000644 2 20 1 28.807 bmse000644 2 21 1 28.585 bmse000644 2 22 1 27.651 bmse000644 2 23 1 25.059 bmse000644 2 24 1 23.890 bmse000644 2 25 1 17.843 bmse000644 2 26 1 13.398 bmse000644 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 bmse000644 _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' 24038.4615384615 bmse000644 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 bmse000644 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000644 3 2 bmse000644 3 3 bmse000644 3 4 bmse000644 3 5 bmse000644 3 6 bmse000644 3 7 bmse000644 3 8 bmse000644 3 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 74.221 s bmse000644 3 2 1 72.697 s bmse000644 3 3 1 49.438 s bmse000644 3 4 1 48.278 s bmse000644 3 5 1 43.781 s bmse000644 3 6 1 37.608 s bmse000644 3 7 1 36.920 s bmse000644 3 8 1 34.970 s bmse000644 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 74.221 1 1 1 C12 bmse000644 3 2 1 72.697 1 1 1 C25 bmse000644 3 3 1 49.438 1 1 1 C7 bmse000644 3 4 1 48.278 1 1 1 C11 bmse000644 3 5 1 43.781 1 1 1 C14 bmse000644 3 6 1 37.608 1 1 1 C8 bmse000644 3 6 1 37.608 1 1 1 C21 bmse000644 3 7 1 36.920 1 1 1 C8 bmse000644 3 7 1 36.920 1 1 1 C21 bmse000644 3 8 1 34.970 1 1 1 C9 bmse000644 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 bmse000644 _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' 24038.4615384615 bmse000644 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 bmse000644 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000644 4 2 bmse000644 4 3 bmse000644 4 4 bmse000644 4 5 bmse000644 4 6 bmse000644 4 7 bmse000644 4 8 bmse000644 4 9 bmse000644 4 10 bmse000644 4 11 bmse000644 4 12 bmse000644 4 13 bmse000644 4 14 bmse000644 4 15 bmse000644 4 16 bmse000644 4 17 bmse000644 4 18 bmse000644 4 19 bmse000644 4 20 bmse000644 4 21 bmse000644 4 22 bmse000644 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 74.226 positive bmse000644 4 2 1 72.702 positive bmse000644 4 3 1 49.443 positive bmse000644 4 4 1 48.283 positive bmse000644 4 5 1 43.787 positive bmse000644 4 6 1 41.889 negative bmse000644 4 7 1 37.613 positive bmse000644 4 8 1 37.360 negative bmse000644 4 9 1 36.926 positive bmse000644 4 10 1 36.600 negative bmse000644 4 11 1 34.976 positive bmse000644 4 12 1 33.945 negative bmse000644 4 13 1 33.227 negative bmse000644 4 14 1 31.225 negative bmse000644 4 15 1 30.056 negative bmse000644 4 16 1 28.784 negative bmse000644 4 17 1 28.569 negative bmse000644 4 18 1 27.630 negative bmse000644 4 19 1 25.035 negative bmse000644 4 20 1 23.875 positive bmse000644 4 21 1 17.817 positive bmse000644 4 22 1 13.371 positive bmse000644 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 74.226 1 1 1 C12 bmse000644 4 2 1 72.702 1 1 1 C25 bmse000644 4 3 1 49.443 1 1 1 C7 bmse000644 4 4 1 48.283 1 1 1 C11 bmse000644 4 5 1 43.787 1 1 1 C14 bmse000644 4 6 1 41.889 1 1 1 C30 bmse000644 4 7 1 37.613 1 1 1 C8 bmse000644 4 7 1 37.613 1 1 1 C21 bmse000644 4 8 1 37.360 1 1 1 C13 bmse000644 4 8 1 37.360 1 1 1 C16 bmse000644 4 8 1 37.360 1 1 1 C17 bmse000644 4 8 1 37.360 1 1 1 C18 bmse000644 4 8 1 37.360 1 1 1 C19 bmse000644 4 8 1 37.360 1 1 1 C22 bmse000644 4 8 1 37.360 1 1 1 C24 bmse000644 4 8 1 37.360 1 1 1 C26 bmse000644 4 9 1 36.926 1 1 1 C8 bmse000644 4 9 1 36.926 1 1 1 C21 bmse000644 4 10 1 36.600 1 1 1 C13 bmse000644 4 10 1 36.600 1 1 1 C16 bmse000644 4 10 1 36.600 1 1 1 C17 bmse000644 4 10 1 36.600 1 1 1 C18 bmse000644 4 10 1 36.600 1 1 1 C19 bmse000644 4 10 1 36.600 1 1 1 C22 bmse000644 4 10 1 36.600 1 1 1 C24 bmse000644 4 10 1 36.600 1 1 1 C26 bmse000644 4 11 1 34.976 1 1 1 C9 bmse000644 4 12 1 33.945 1 1 1 C28 bmse000644 4 13 1 33.227 1 1 1 C13 bmse000644 4 13 1 33.227 1 1 1 C16 bmse000644 4 13 1 33.227 1 1 1 C17 bmse000644 4 13 1 33.227 1 1 1 C18 bmse000644 4 13 1 33.227 1 1 1 C19 bmse000644 4 13 1 33.227 1 1 1 C22 bmse000644 4 13 1 33.227 1 1 1 C24 bmse000644 4 13 1 33.227 1 1 1 C26 bmse000644 4 14 1 31.225 1 1 1 C13 bmse000644 4 14 1 31.225 1 1 1 C16 bmse000644 4 14 1 31.225 1 1 1 C17 bmse000644 4 14 1 31.225 1 1 1 C18 bmse000644 4 14 1 31.225 1 1 1 C19 bmse000644 4 14 1 31.225 1 1 1 C22 bmse000644 4 14 1 31.225 1 1 1 C24 bmse000644 4 14 1 31.225 1 1 1 C26 bmse000644 4 15 1 30.056 1 1 1 C13 bmse000644 4 15 1 30.056 1 1 1 C16 bmse000644 4 15 1 30.056 1 1 1 C17 bmse000644 4 15 1 30.056 1 1 1 C18 bmse000644 4 15 1 30.056 1 1 1 C19 bmse000644 4 15 1 30.056 1 1 1 C22 bmse000644 4 15 1 30.056 1 1 1 C24 bmse000644 4 15 1 30.056 1 1 1 C26 bmse000644 4 16 1 28.784 1 1 1 C13 bmse000644 4 16 1 28.784 1 1 1 C16 bmse000644 4 16 1 28.784 1 1 1 C17 bmse000644 4 16 1 28.784 1 1 1 C18 bmse000644 4 16 1 28.784 1 1 1 C19 bmse000644 4 16 1 28.784 1 1 1 C22 bmse000644 4 16 1 28.784 1 1 1 C24 bmse000644 4 16 1 28.784 1 1 1 C26 bmse000644 4 17 1 28.569 1 1 1 C13 bmse000644 4 17 1 28.569 1 1 1 C16 bmse000644 4 17 1 28.569 1 1 1 C17 bmse000644 4 17 1 28.569 1 1 1 C18 bmse000644 4 17 1 28.569 1 1 1 C19 bmse000644 4 17 1 28.569 1 1 1 C22 bmse000644 4 17 1 28.569 1 1 1 C24 bmse000644 4 17 1 28.569 1 1 1 C26 bmse000644 4 18 1 27.630 1 1 1 C13 bmse000644 4 18 1 27.630 1 1 1 C16 bmse000644 4 18 1 27.630 1 1 1 C17 bmse000644 4 18 1 27.630 1 1 1 C18 bmse000644 4 18 1 27.630 1 1 1 C19 bmse000644 4 18 1 27.630 1 1 1 C22 bmse000644 4 18 1 27.630 1 1 1 C24 bmse000644 4 18 1 27.630 1 1 1 C26 bmse000644 4 19 1 25.035 1 1 1 C15 bmse000644 4 20 1 23.875 1 1 1 C23 bmse000644 4 21 1 17.817 1 1 1 C27 bmse000644 4 22 1 13.371 1 1 1 C20 bmse000644 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 bmse000644 _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' 4807.69230769231 bmse000644 5 2 C 13 'Full C' 17961.383026493 bmse000644 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 bmse000644 5 3 $software_3 bmse000644 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000644 5 2 bmse000644 5 3 bmse000644 5 4 bmse000644 5 5 bmse000644 5 6 bmse000644 5 7 bmse000644 5 8 bmse000644 5 9 bmse000644 5 10 bmse000644 5 11 bmse000644 5 12 bmse000644 5 13 bmse000644 5 14 bmse000644 5 15 bmse000644 5 16 bmse000644 5 17 bmse000644 5 18 bmse000644 5 19 bmse000644 5 20 bmse000644 5 21 bmse000644 5 22 bmse000644 5 23 bmse000644 5 24 bmse000644 5 25 bmse000644 5 26 bmse000644 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 3.960 bmse000644 5 1 2 74.261 bmse000644 5 2 1 3.524 bmse000644 5 2 2 72.680 bmse000644 5 3 1 1.615 bmse000644 5 3 2 49.444 bmse000644 5 4 1 1.831 bmse000644 5 4 2 48.235 bmse000644 5 5 1 1.395 bmse000644 5 5 2 43.740 bmse000644 5 6 1 3.884 bmse000644 5 6 2 41.865 bmse000644 5 7 1 1.456 bmse000644 5 7 2 37.348 bmse000644 5 8 1 1.785 bmse000644 5 8 2 36.890 bmse000644 5 9 1 0.976 bmse000644 5 9 2 36.802 bmse000644 5 10 1 1.903 bmse000644 5 10 2 34.953 bmse000644 5 11 1 2.174 bmse000644 5 11 2 33.980 bmse000644 5 12 1 2.308 bmse000644 5 12 2 33.883 bmse000644 5 13 1 1.357 bmse000644 5 13 2 33.200 bmse000644 5 14 1 1.810 bmse000644 5 14 2 33.140 bmse000644 5 15 1 1.592 bmse000644 5 15 2 31.261 bmse000644 5 16 1 1.433 bmse000644 5 16 2 31.261 bmse000644 5 17 1 1.524 bmse000644 5 17 2 30.049 bmse000644 5 18 1 1.875 bmse000644 5 18 2 28.656 bmse000644 5 19 1 1.286 bmse000644 5 19 2 28.656 bmse000644 5 20 1 1.439 bmse000644 5 20 2 27.625 bmse000644 5 21 1 1.159 bmse000644 5 21 2 27.625 bmse000644 5 22 1 1.620 bmse000644 5 22 2 25.141 bmse000644 5 23 1 1.096 bmse000644 5 23 2 25.080 bmse000644 5 24 1 0.935 bmse000644 5 24 2 23.929 bmse000644 5 25 1 1.026 bmse000644 5 25 2 17.791 bmse000644 5 26 1 0.715 bmse000644 5 26 2 13.370 bmse000644 5 stop_ save_