data_bmse000733 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000733 _Entry.Title apocholic_acid _Entry.Version_type update _Entry.Submission_date 2010-03-31 _Entry.Accession_date 2010-03-31 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-03-31 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000733 _Entry.BMRB_internal_directory_name apocholic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000733 2 Mark Anderson E. bmse000733 3 John Markley L. bmse000733 4 Ravi Rapolu ? bmse000733 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 bmse000733 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000733 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 102 bmse000733 '1H chemical shifts' 82 bmse000733 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 . . 2010-03-31 2010-03-31 original BMRB 'Original spectra from MMC' bmse000733 2 . . 2010-08-06 2010-03-31 update Author '1H_13C_HSQC data updated' bmse000733 3 . . 2010-10-08 2010-03-31 update BMRB 'Removed empty loops for database compliance' bmse000733 4 . . 2010-11-16 2010-03-31 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000733 5 . . 2011-04-04 2010-03-31 update BMRB 'Added Provenance tag to chem_comp' bmse000733 6 . . 2011-09-09 2010-03-31 update BMRB 'Brought up to date with latest Dictionary' bmse000733 7 . . 2011-12-14 2010-03-31 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000733 8 . . 2012-06-06 2010-03-31 update BMRB 'Updating transitions; fixed peak description' bmse000733 9 . . 2012-07-24 2010-03-31 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000733 10 . . 2012-07-30 2010-03-31 update BMRB 'removed existing assignments, existing spectral peaks' bmse000733 11 . . 2012-09-13 2010-03-31 update BMRB 'Added PubChem SID 111677864 to database loop' bmse000733 12 . . 2012-10-17 2010-03-31 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000733 13 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000733 14 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000733 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000733 _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. bmse000733 1 2 T. Barrett T. ? bmse000733 1 3 D. Benson D. A. bmse000733 1 4 S. Bryant S. H. bmse000733 1 5 K. Canese K. ? bmse000733 1 6 V. Chetvenin V. ? bmse000733 1 7 D. Church D. M. bmse000733 1 8 M. DiCuccio M. ? bmse000733 1 9 R. Edgar R. ? bmse000733 1 10 S. Federhen S. ? bmse000733 1 11 L. Geer L. Y. bmse000733 1 12 W. Helmberg W. ? bmse000733 1 13 Y. Kapustin Y. ? bmse000733 1 14 D. Kenton D. L. bmse000733 1 15 O. Khovayko O. ? bmse000733 1 16 D. Lipman D. J. bmse000733 1 17 T. Madden T. L. bmse000733 1 18 D. Maglott D. R. bmse000733 1 19 J. Ostell J. ? bmse000733 1 20 K. Pruitt K. D. bmse000733 1 21 G. Schuler G. D. bmse000733 1 22 L. Schriml L. M. bmse000733 1 23 E. Sequeira E. ? bmse000733 1 24 S. Sherry S. T. bmse000733 1 25 K. Sirotkin K. ? bmse000733 1 26 A. Souvorov A. ? bmse000733 1 27 G. Starchenko G. ? bmse000733 1 28 T. Suzek T. O. bmse000733 1 29 R. Tatusov R. ? bmse000733 1 30 T. Tatusova T. A. bmse000733 1 31 L. Bagner L. ? bmse000733 1 32 E. Yaschenko E. ? bmse000733 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000733 _Assembly.ID 1 _Assembly.Name 'apocholic 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 'apocholic acid' 1 $apocholic-acid yes native no no bmse000733 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_apocholic-acid _Entity.Sf_category entity _Entity.Sf_framecode apocholic-acid _Entity.Entry_ID bmse000733 _Entity.ID 1 _Entity.Name 'apocholic 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 bmse000733 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 bmse000733 _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 $apocholic-acid n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000733 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 bmse000733 _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 $apocholic-acid 'chemical synthesis' bmse000733 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 bmse000733 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'apocholic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000733 _Chem_comp.InChI_code InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-16,18,20-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,18-,20+,21+,23+,24-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C24 H38 O4' _Chem_comp.Formula_weight 390.55612 _Chem_comp.Formula_mono_iso_wt_nat 390.2770097082 _Chem_comp.Formula_mono_iso_wt_13C 414.3575258154 _Chem_comp.Formula_mono_iso_wt_15N 390.2770097082 _Chem_comp.Formula_mono_iso_wt_13C_15N 414.3575258154 _Chem_comp.Image_file_name bmse000733.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000733.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,12alpha-Dihydroxy-5beta,8(14)-cholen-24-oic acid' synonym bmse000733 1 '3alpha,12alpha-Dihydroxy-5beta-chol-8(14)en-24-oic acid' synonym bmse000733 1 '3alpha,12alpha-Dihydroxy-5beta-chol-8(14)-en-24-oic acid' synonym bmse000733 1 '5beta,8(14)-Cholen-24-oic acid-3alpha,12alpha-diol' synonym bmse000733 1 'Apocholic acid' synonym bmse000733 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/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-16,18,20-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,18-,20+,21+,23+,24-/m1/s1 ; INCHI na na bmse000733 1 InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-16,18,20-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,18-,20+,21+,23+,24-/m1/s1 INCHI ALATIS 3.003 bmse000733 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,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid ; PUBCHEM_IUPAC_NAME bmse000733 1 ; (4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000733 1 ; (4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000733 1 ; (4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid ; PUBCHEM_IUPAC_CAS_NAME bmse000733 1 ; (4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000733 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)C1CCC2=C3CCC4CC(CCC4(C3CC(C12C)O)C)O bmse000733 1 isomeric C[C@H](CCC(=O)O)[C@H]1CCC2=C3CC[C@@H]4C[C@@H](CC[C@@]4([C@H]3C[C@@H]([C@]12C)O)C)O bmse000733 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 O26 O 7.0628 1.2008 1 bmse000733 1 O25 O 2.5357 -3.3515 2 bmse000733 1 O27 O 11.7640 3.2695 3 bmse000733 1 O28 O 12.1212 1.5747 4 bmse000733 1 C23 C 5.2868 -1.8061 5 bmse000733 1 C20 C 6.1968 -1.2992 6 bmse000733 1 C24 C 7.9288 -0.2992 7 bmse000733 1 C15 C 5.2787 -2.8477 8 bmse000733 1 C17 C 7.0628 -1.7992 9 bmse000733 1 C19 C 7.9288 -1.2992 10 bmse000733 1 C18 C 8.8750 0.0055 11 bmse000733 1 C21 C 7.0628 0.2008 12 bmse000733 1 C13 C 6.1968 -0.2992 13 bmse000733 1 C11 C 4.3599 -1.2420 14 bmse000733 1 C5 C 6.1808 -3.3685 15 bmse000733 1 C6 C 7.0789 -2.8407 16 bmse000733 1 C8 C 8.8750 -1.6039 17 bmse000733 1 C7 C 9.4586 -0.7992 18 bmse000733 1 C12 C 4.3433 -3.3974 19 bmse000733 1 C14 C 9.1857 0.9560 20 bmse000733 1 C2 C 5.2945 -0.8061 21 bmse000733 1 C3 C 7.9288 0.7008 22 bmse000733 1 C10 C 3.4120 -1.7699 23 bmse000733 1 C16 C 3.4037 -2.8549 24 bmse000733 1 C4 C 10.1642 1.1623 25 bmse000733 1 C1 C 8.5179 1.7003 26 bmse000733 1 C9 C 10.4749 2.1128 27 bmse000733 1 C22 C 11.4534 2.3190 28 bmse000733 1 H62 H 6.8896 -0.8992 29 bmse000733 1 H59 H 5.2818 -3.6476 30 bmse000733 1 H61 H 9.6654 0.1296 31 bmse000733 1 H63 H 7.5997 0.5108 32 bmse000733 1 H56 H 5.5862 -0.4069 33 bmse000733 1 H57 H 5.9847 0.2834 34 bmse000733 1 H52 H 3.9700 -0.7599 35 bmse000733 1 H53 H 4.7681 -0.7753 36 bmse000733 1 H40 H 6.5818 -3.8414 37 bmse000733 1 H41 H 5.7835 -3.8444 38 bmse000733 1 H42 H 7.6880 -2.7252 39 bmse000733 1 H43 H 7.2969 -3.4211 40 bmse000733 1 H46 H 9.4124 -1.9132 41 bmse000733 1 H47 H 8.6240 -2.1708 42 bmse000733 1 H44 H 9.9195 -0.3845 43 bmse000733 1 H45 H 9.9195 -1.2139 44 bmse000733 1 H54 H 4.7443 -3.8703 45 bmse000733 1 H55 H 3.9460 -3.8733 46 bmse000733 1 H58 H 9.3783 1.5454 47 bmse000733 1 H33 H 4.6745 -0.8013 48 bmse000733 1 H34 H 5.2993 -0.1861 49 bmse000733 1 H32 H 5.9145 -0.8109 50 bmse000733 1 H37 H 7.3088 0.7008 51 bmse000733 1 H35 H 7.9288 1.3208 52 bmse000733 1 H36 H 8.5488 0.7008 53 bmse000733 1 H50 H 3.2075 -1.1846 54 bmse000733 1 H51 H 2.8004 -1.8713 55 bmse000733 1 H60 H 3.4025 -3.4749 56 bmse000733 1 H38 H 10.1848 0.5426 57 bmse000733 1 H39 H 10.7780 1.0749 58 bmse000733 1 H65 H 6.5259 1.5108 59 bmse000733 1 H30 H 8.0564 1.2863 60 bmse000733 1 H29 H 8.1038 2.1618 61 bmse000733 1 H31 H 8.9793 2.1144 62 bmse000733 1 H64 H 2.0000 -3.0395 63 bmse000733 1 H48 H 10.4543 2.7324 64 bmse000733 1 H49 H 9.8611 2.2001 65 bmse000733 1 H66 H 12.3707 3.3974 66 bmse000733 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O26 O1 BMRB bmse000733 1 O25 O2 BMRB bmse000733 1 O27 O3 BMRB bmse000733 1 O28 O4 BMRB bmse000733 1 C23 C5 BMRB bmse000733 1 C20 C6 BMRB bmse000733 1 C24 C7 BMRB bmse000733 1 C15 C8 BMRB bmse000733 1 C17 C9 BMRB bmse000733 1 C19 C10 BMRB bmse000733 1 C18 C11 BMRB bmse000733 1 C21 C12 BMRB bmse000733 1 C13 C13 BMRB bmse000733 1 C11 C14 BMRB bmse000733 1 C5 C15 BMRB bmse000733 1 C6 C16 BMRB bmse000733 1 C8 C17 BMRB bmse000733 1 C7 C18 BMRB bmse000733 1 C12 C19 BMRB bmse000733 1 C14 C20 BMRB bmse000733 1 C2 C21 BMRB bmse000733 1 C3 C22 BMRB bmse000733 1 C10 C23 BMRB bmse000733 1 C16 C24 BMRB bmse000733 1 C4 C25 BMRB bmse000733 1 C1 C26 BMRB bmse000733 1 C9 C27 BMRB bmse000733 1 C22 C28 BMRB bmse000733 1 H62 H29 BMRB bmse000733 1 H59 H30 BMRB bmse000733 1 H61 H31 BMRB bmse000733 1 H63 H32 BMRB bmse000733 1 H56 H33 BMRB bmse000733 1 H57 H34 BMRB bmse000733 1 H52 H35 BMRB bmse000733 1 H53 H36 BMRB bmse000733 1 H40 H37 BMRB bmse000733 1 H41 H38 BMRB bmse000733 1 H42 H39 BMRB bmse000733 1 H43 H40 BMRB bmse000733 1 H46 H41 BMRB bmse000733 1 H47 H42 BMRB bmse000733 1 H44 H43 BMRB bmse000733 1 H45 H44 BMRB bmse000733 1 H54 H45 BMRB bmse000733 1 H55 H46 BMRB bmse000733 1 H58 H47 BMRB bmse000733 1 H33 H48 BMRB bmse000733 1 H34 H49 BMRB bmse000733 1 H32 H50 BMRB bmse000733 1 H37 H51 BMRB bmse000733 1 H35 H52 BMRB bmse000733 1 H36 H53 BMRB bmse000733 1 H50 H54 BMRB bmse000733 1 H51 H55 BMRB bmse000733 1 H60 H56 BMRB bmse000733 1 H38 H57 BMRB bmse000733 1 H39 H58 BMRB bmse000733 1 H65 H59 BMRB bmse000733 1 H30 H60 BMRB bmse000733 1 H29 H61 BMRB bmse000733 1 H31 H62 BMRB bmse000733 1 H64 H63 BMRB bmse000733 1 H48 H64 BMRB bmse000733 1 H49 H65 BMRB bmse000733 1 H66 H66 BMRB bmse000733 1 O26 O26 ALATIS bmse000733 1 O25 O25 ALATIS bmse000733 1 O27 O27 ALATIS bmse000733 1 O28 O28 ALATIS bmse000733 1 C23 C23 ALATIS bmse000733 1 C20 C20 ALATIS bmse000733 1 C24 C24 ALATIS bmse000733 1 C15 C15 ALATIS bmse000733 1 C17 C17 ALATIS bmse000733 1 C19 C19 ALATIS bmse000733 1 C18 C18 ALATIS bmse000733 1 C21 C21 ALATIS bmse000733 1 C13 C13 ALATIS bmse000733 1 C11 C11 ALATIS bmse000733 1 C5 C5 ALATIS bmse000733 1 C6 C6 ALATIS bmse000733 1 C8 C8 ALATIS bmse000733 1 C7 C7 ALATIS bmse000733 1 C12 C12 ALATIS bmse000733 1 C14 C14 ALATIS bmse000733 1 C2 C2 ALATIS bmse000733 1 C3 C3 ALATIS bmse000733 1 C10 C10 ALATIS bmse000733 1 C16 C16 ALATIS bmse000733 1 C4 C4 ALATIS bmse000733 1 C1 C1 ALATIS bmse000733 1 C9 C9 ALATIS bmse000733 1 C22 C22 ALATIS bmse000733 1 H62 H62 ALATIS bmse000733 1 H59 H59 ALATIS bmse000733 1 H61 H61 ALATIS bmse000733 1 H63 H63 ALATIS bmse000733 1 H56 H56 ALATIS bmse000733 1 H57 H57 ALATIS bmse000733 1 H52 H52 ALATIS bmse000733 1 H53 H53 ALATIS bmse000733 1 H40 H40 ALATIS bmse000733 1 H41 H41 ALATIS bmse000733 1 H42 H42 ALATIS bmse000733 1 H43 H43 ALATIS bmse000733 1 H46 H46 ALATIS bmse000733 1 H47 H47 ALATIS bmse000733 1 H44 H44 ALATIS bmse000733 1 H45 H45 ALATIS bmse000733 1 H54 H54 ALATIS bmse000733 1 H55 H55 ALATIS bmse000733 1 H58 H58 ALATIS bmse000733 1 H33 H33 ALATIS bmse000733 1 H34 H34 ALATIS bmse000733 1 H32 H32 ALATIS bmse000733 1 H37 H37 ALATIS bmse000733 1 H35 H35 ALATIS bmse000733 1 H36 H36 ALATIS bmse000733 1 H50 H50 ALATIS bmse000733 1 H51 H51 ALATIS bmse000733 1 H60 H60 ALATIS bmse000733 1 H38 H38 ALATIS bmse000733 1 H39 H39 ALATIS bmse000733 1 H65 H65 ALATIS bmse000733 1 H30 H30 ALATIS bmse000733 1 H29 H29 ALATIS bmse000733 1 H31 H31 ALATIS bmse000733 1 H64 H64 ALATIS bmse000733 1 H48 H48 ALATIS bmse000733 1 H49 H49 ALATIS bmse000733 1 H66 H66 ALATIS bmse000733 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 C21 O26 bmse000733 1 2 covalent SING O26 H65 bmse000733 1 3 covalent SING C16 O25 bmse000733 1 4 covalent SING O25 H64 bmse000733 1 5 covalent SING O27 C22 bmse000733 1 6 covalent SING O27 H66 bmse000733 1 7 covalent DOUB O28 C22 bmse000733 1 8 covalent SING C23 C20 bmse000733 1 9 covalent SING C23 C15 bmse000733 1 10 covalent SING C23 C11 bmse000733 1 11 covalent SING C23 C2 bmse000733 1 12 covalent SING C20 C17 bmse000733 1 13 covalent SING C20 C13 bmse000733 1 14 covalent SING C20 H62 bmse000733 1 15 covalent SING C24 C19 bmse000733 1 16 covalent SING C24 C18 bmse000733 1 17 covalent SING C24 C21 bmse000733 1 18 covalent SING C24 C3 bmse000733 1 19 covalent SING C15 C5 bmse000733 1 20 covalent SING C15 C12 bmse000733 1 21 covalent SING C15 H59 bmse000733 1 22 covalent DOUB C17 C19 bmse000733 1 23 covalent SING C17 C6 bmse000733 1 24 covalent SING C19 C8 bmse000733 1 25 covalent SING C18 C7 bmse000733 1 26 covalent SING C18 C14 bmse000733 1 27 covalent SING C18 H61 bmse000733 1 28 covalent SING C21 C13 bmse000733 1 29 covalent SING C21 H63 bmse000733 1 30 covalent SING C13 H56 bmse000733 1 31 covalent SING C13 H57 bmse000733 1 32 covalent SING C11 C10 bmse000733 1 33 covalent SING C11 H52 bmse000733 1 34 covalent SING C11 H53 bmse000733 1 35 covalent SING C5 C6 bmse000733 1 36 covalent SING C5 H40 bmse000733 1 37 covalent SING C5 H41 bmse000733 1 38 covalent SING C6 H42 bmse000733 1 39 covalent SING C6 H43 bmse000733 1 40 covalent SING C8 C7 bmse000733 1 41 covalent SING C8 H46 bmse000733 1 42 covalent SING C8 H47 bmse000733 1 43 covalent SING C7 H44 bmse000733 1 44 covalent SING C7 H45 bmse000733 1 45 covalent SING C12 C16 bmse000733 1 46 covalent SING C12 H54 bmse000733 1 47 covalent SING C12 H55 bmse000733 1 48 covalent SING C14 C4 bmse000733 1 49 covalent SING C14 C1 bmse000733 1 50 covalent SING C14 H58 bmse000733 1 51 covalent SING C2 H33 bmse000733 1 52 covalent SING C2 H34 bmse000733 1 53 covalent SING C2 H32 bmse000733 1 54 covalent SING C3 H37 bmse000733 1 55 covalent SING C3 H35 bmse000733 1 56 covalent SING C3 H36 bmse000733 1 57 covalent SING C10 C16 bmse000733 1 58 covalent SING C10 H50 bmse000733 1 59 covalent SING C10 H51 bmse000733 1 60 covalent SING C16 H60 bmse000733 1 61 covalent SING C4 C9 bmse000733 1 62 covalent SING C4 H38 bmse000733 1 63 covalent SING C4 H39 bmse000733 1 64 covalent SING C1 H30 bmse000733 1 65 covalent SING C1 H29 bmse000733 1 66 covalent SING C1 H31 bmse000733 1 67 covalent SING C9 C22 bmse000733 1 68 covalent SING C9 H48 bmse000733 1 69 covalent SING C9 H49 bmse000733 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 111677864 sid 'apocholic acid' 'matching entry' bmse000733 1 no PubChem 101818 cid 'apocholic acid' 'matching entry' bmse000733 1 no PubChem 24855723 sid 'apocholic acid' 'matching entry' bmse000733 1 no PubChem 7851110 sid 'apocholic acid' 'matching entry' bmse000733 1 no PubChem 17396372 sid 'apocholic acid' 'matching entry' bmse000733 1 no 'CAS Registry' 641-81-6 'registry number' 'apocholic acid' 'matching entry' bmse000733 1 no Sigma-Aldrich 260142_ALDRICH ? 'apocholic acid' 'matching entry' bmse000733 1 no LipidMAPS LMST04010224 ? 'apocholic acid' 'matching entry' bmse000733 1 no KEGG C15375 'compound ID' 'apocholic acid' 'matching entry' bmse000733 1 yes MMCD cq_17010 ? 'apocholic acid' 'matching entry' bmse000733 1 yes CAS 641-81-6 ? 'apocholic acid' 'matching entry' bmse000733 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 bmse000733 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000733 _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 'apocholic acid' 'natural abundance' 1 $apocholic-acid Solute 100 mM Sigma-Aldrich 'apocholic acid' n/a bmse000733 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000733 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000733 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000733 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000733 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 bmse000733 _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 bmse000733 1 temperature 298 K bmse000733 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000733 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000733 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000733 1 Processing bmse000733 1 'Data analysis' bmse000733 1 'Peak picking' bmse000733 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000733 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000733 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000733 2 Processing bmse000733 2 'Data analysis' bmse000733 2 'Peak picking' bmse000733 2 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 bmse000733 _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 bmse000733 _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 bmse000733 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000733 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000733 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000733 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000733 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000733 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000733 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000733 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' bmse000733 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000733 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000733 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000733 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000733 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000733 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000733 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000733 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000733 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000733 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000733 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000733 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000733 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000733 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000733 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000733 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 bmse000733 _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 bmse000733 1 C 13 DSS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000733 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 bmse000733 _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 bmse000733 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000733 1 3 '1D 13C' 1 $sample_1 bmse000733 1 4 '1D DEPT90' 1 $sample_1 bmse000733 1 5 '1D DEPT135' 1 $sample_1 bmse000733 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000733 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000733 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000733 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_1 bmse000733 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 C23 C 13 38.240 1 C5 bmse000733 1 2 1 1 1 C20 C 13 44.727 4 C6 bmse000733 1 3 1 1 1 C20 C 13 37.052 4 C6 bmse000733 1 4 1 1 1 C20 C 13 33.760 4 C6 bmse000733 1 5 1 1 1 C24 C 13 49.314 1 C7 bmse000733 1 6 1 1 1 C15 C 13 44.727 4 C8 bmse000733 1 7 1 1 1 C15 C 13 37.052 4 C8 bmse000733 1 8 1 1 1 C15 C 13 33.760 4 C8 bmse000733 1 9 1 1 1 C17 C 13 129.605 1 C9 bmse000733 1 10 1 1 1 C19 C 13 140.927 1 C10 bmse000733 1 11 1 1 1 C18 C 13 48.969 1 C11 bmse000733 1 12 1 1 1 C21 C 13 74.523 4 C12 bmse000733 1 13 1 1 1 C21 C 13 73.649 4 C12 bmse000733 1 14 1 1 1 C13 C 13 37.208 4 C13 bmse000733 1 15 1 1 1 C13 C 13 36.445 4 C13 bmse000733 1 16 1 1 1 C13 C 13 34.688 4 C13 bmse000733 1 17 1 1 1 C13 C 13 32.123 4 C13 bmse000733 1 18 1 1 1 C13 C 13 29.697 4 C13 bmse000733 1 19 1 1 1 C13 C 13 29.582 4 C13 bmse000733 1 20 1 1 1 C13 C 13 28.772 4 C13 bmse000733 1 21 1 1 1 C13 C 13 26.947 4 C13 bmse000733 1 22 1 1 1 C11 C 13 37.208 4 C14 bmse000733 1 23 1 1 1 C11 C 13 36.445 4 C14 bmse000733 1 24 1 1 1 C11 C 13 34.688 4 C14 bmse000733 1 25 1 1 1 C11 C 13 32.123 4 C14 bmse000733 1 26 1 1 1 C11 C 13 29.697 4 C14 bmse000733 1 27 1 1 1 C11 C 13 29.582 4 C14 bmse000733 1 28 1 1 1 C11 C 13 28.772 4 C14 bmse000733 1 29 1 1 1 C11 C 13 26.947 4 C14 bmse000733 1 30 1 1 1 C5 C 13 37.208 4 C15 bmse000733 1 31 1 1 1 C5 C 13 36.445 4 C15 bmse000733 1 32 1 1 1 C5 C 13 34.688 4 C15 bmse000733 1 33 1 1 1 C5 C 13 32.123 4 C15 bmse000733 1 34 1 1 1 C5 C 13 29.697 4 C15 bmse000733 1 35 1 1 1 C5 C 13 29.582 4 C15 bmse000733 1 36 1 1 1 C5 C 13 28.772 4 C15 bmse000733 1 37 1 1 1 C5 C 13 26.947 4 C15 bmse000733 1 38 1 1 1 C6 C 13 37.208 4 C16 bmse000733 1 39 1 1 1 C6 C 13 36.445 4 C16 bmse000733 1 40 1 1 1 C6 C 13 34.688 4 C16 bmse000733 1 41 1 1 1 C6 C 13 32.123 4 C16 bmse000733 1 42 1 1 1 C6 C 13 29.697 4 C16 bmse000733 1 43 1 1 1 C6 C 13 29.582 4 C16 bmse000733 1 44 1 1 1 C6 C 13 28.772 4 C16 bmse000733 1 45 1 1 1 C6 C 13 26.947 4 C16 bmse000733 1 46 1 1 1 C8 C 13 37.208 4 C17 bmse000733 1 47 1 1 1 C8 C 13 36.445 4 C17 bmse000733 1 48 1 1 1 C8 C 13 34.688 4 C17 bmse000733 1 49 1 1 1 C8 C 13 32.123 4 C17 bmse000733 1 50 1 1 1 C8 C 13 29.697 4 C17 bmse000733 1 51 1 1 1 C8 C 13 29.582 4 C17 bmse000733 1 52 1 1 1 C8 C 13 28.772 4 C17 bmse000733 1 53 1 1 1 C8 C 13 26.947 4 C17 bmse000733 1 54 1 1 1 C7 C 13 37.208 4 C18 bmse000733 1 55 1 1 1 C7 C 13 36.445 4 C18 bmse000733 1 56 1 1 1 C7 C 13 34.688 4 C18 bmse000733 1 57 1 1 1 C7 C 13 32.123 4 C18 bmse000733 1 58 1 1 1 C7 C 13 29.697 4 C18 bmse000733 1 59 1 1 1 C7 C 13 29.582 4 C18 bmse000733 1 60 1 1 1 C7 C 13 28.772 4 C18 bmse000733 1 61 1 1 1 C7 C 13 26.947 4 C18 bmse000733 1 62 1 1 1 C12 C 13 37.208 4 C19 bmse000733 1 63 1 1 1 C12 C 13 36.445 4 C19 bmse000733 1 64 1 1 1 C12 C 13 34.688 4 C19 bmse000733 1 65 1 1 1 C12 C 13 32.123 4 C19 bmse000733 1 66 1 1 1 C12 C 13 29.697 4 C19 bmse000733 1 67 1 1 1 C12 C 13 29.582 4 C19 bmse000733 1 68 1 1 1 C12 C 13 28.772 4 C19 bmse000733 1 69 1 1 1 C12 C 13 26.947 4 C19 bmse000733 1 70 1 1 1 C14 C 13 44.727 4 C20 bmse000733 1 71 1 1 1 C14 C 13 37.052 4 C20 bmse000733 1 72 1 1 1 C14 C 13 33.760 4 C20 bmse000733 1 73 1 1 1 C2 C 13 26.444 1 C21 bmse000733 1 74 1 1 1 C3 C 13 21.968 1 C22 bmse000733 1 75 1 1 1 C10 C 13 37.208 4 C23 bmse000733 1 76 1 1 1 C10 C 13 36.445 4 C23 bmse000733 1 77 1 1 1 C10 C 13 34.688 4 C23 bmse000733 1 78 1 1 1 C10 C 13 32.123 4 C23 bmse000733 1 79 1 1 1 C10 C 13 29.697 4 C23 bmse000733 1 80 1 1 1 C10 C 13 29.582 4 C23 bmse000733 1 81 1 1 1 C10 C 13 28.772 4 C23 bmse000733 1 82 1 1 1 C10 C 13 26.947 4 C23 bmse000733 1 83 1 1 1 C16 C 13 74.523 4 C24 bmse000733 1 84 1 1 1 C16 C 13 73.649 4 C24 bmse000733 1 85 1 1 1 C4 C 13 37.208 4 C25 bmse000733 1 86 1 1 1 C4 C 13 36.445 4 C25 bmse000733 1 87 1 1 1 C4 C 13 34.688 4 C25 bmse000733 1 88 1 1 1 C4 C 13 32.123 4 C25 bmse000733 1 89 1 1 1 C4 C 13 29.697 4 C25 bmse000733 1 90 1 1 1 C4 C 13 29.582 4 C25 bmse000733 1 91 1 1 1 C4 C 13 28.772 4 C25 bmse000733 1 92 1 1 1 C4 C 13 26.947 4 C25 bmse000733 1 93 1 1 1 C1 C 13 19.613 1 C26 bmse000733 1 94 1 1 1 C9 C 13 37.208 4 C27 bmse000733 1 95 1 1 1 C9 C 13 36.445 4 C27 bmse000733 1 96 1 1 1 C9 C 13 34.688 4 C27 bmse000733 1 97 1 1 1 C9 C 13 32.123 4 C27 bmse000733 1 98 1 1 1 C9 C 13 29.697 4 C27 bmse000733 1 99 1 1 1 C9 C 13 29.582 4 C27 bmse000733 1 100 1 1 1 C9 C 13 28.772 4 C27 bmse000733 1 101 1 1 1 C9 C 13 26.947 4 C27 bmse000733 1 102 1 1 1 C22 C 13 186.362 1 C28 bmse000733 1 103 1 1 1 H62 H 1 2.549 4 H29 bmse000733 1 104 1 1 1 H62 H 1 1.803 4 H29 bmse000733 1 105 1 1 1 H62 H 1 1.415 4 H29 bmse000733 1 106 1 1 1 H59 H 1 2.549 4 H30 bmse000733 1 107 1 1 1 H59 H 1 1.803 4 H30 bmse000733 1 108 1 1 1 H59 H 1 1.415 4 H30 bmse000733 1 109 1 1 1 H63 H 1 4.056 ? H32 bmse000733 1 110 1 1 1 H63 H 1 3.654 ? H32 bmse000733 1 111 1 1 1 H56 H 1 1.803 4 H33 bmse000733 1 112 1 1 1 H56 H 1 1.415 4 H33 bmse000733 1 113 1 1 1 H56 H 1 2.202 4 H33 bmse000733 1 114 1 1 1 H57 H 1 1.803 4 H34 bmse000733 1 115 1 1 1 H57 H 1 1.415 4 H34 bmse000733 1 116 1 1 1 H57 H 1 2.202 4 H34 bmse000733 1 117 1 1 1 H52 H 1 1.803 4 H35 bmse000733 1 118 1 1 1 H52 H 1 1.415 4 H35 bmse000733 1 119 1 1 1 H52 H 1 2.202 4 H35 bmse000733 1 120 1 1 1 H53 H 1 1.803 4 H36 bmse000733 1 121 1 1 1 H53 H 1 1.415 4 H36 bmse000733 1 122 1 1 1 H53 H 1 2.202 4 H36 bmse000733 1 123 1 1 1 H40 H 1 1.803 4 H37 bmse000733 1 124 1 1 1 H40 H 1 1.415 4 H37 bmse000733 1 125 1 1 1 H40 H 1 2.202 4 H37 bmse000733 1 126 1 1 1 H41 H 1 1.803 4 H38 bmse000733 1 127 1 1 1 H41 H 1 1.415 4 H38 bmse000733 1 128 1 1 1 H41 H 1 2.202 4 H38 bmse000733 1 129 1 1 1 H42 H 1 1.803 4 H39 bmse000733 1 130 1 1 1 H42 H 1 1.415 4 H39 bmse000733 1 131 1 1 1 H42 H 1 2.202 4 H39 bmse000733 1 132 1 1 1 H43 H 1 1.803 4 H40 bmse000733 1 133 1 1 1 H43 H 1 1.415 4 H40 bmse000733 1 134 1 1 1 H43 H 1 2.202 4 H40 bmse000733 1 135 1 1 1 H46 H 1 1.803 4 H41 bmse000733 1 136 1 1 1 H46 H 1 1.415 4 H41 bmse000733 1 137 1 1 1 H46 H 1 2.202 4 H41 bmse000733 1 138 1 1 1 H47 H 1 1.803 4 H42 bmse000733 1 139 1 1 1 H47 H 1 1.415 4 H42 bmse000733 1 140 1 1 1 H47 H 1 2.202 4 H42 bmse000733 1 141 1 1 1 H44 H 1 1.803 4 H43 bmse000733 1 142 1 1 1 H44 H 1 1.415 4 H43 bmse000733 1 143 1 1 1 H44 H 1 2.202 4 H43 bmse000733 1 144 1 1 1 H45 H 1 1.803 4 H44 bmse000733 1 145 1 1 1 H45 H 1 1.415 4 H44 bmse000733 1 146 1 1 1 H45 H 1 2.202 4 H44 bmse000733 1 147 1 1 1 H54 H 1 1.803 4 H45 bmse000733 1 148 1 1 1 H54 H 1 1.415 4 H45 bmse000733 1 149 1 1 1 H54 H 1 2.202 4 H45 bmse000733 1 150 1 1 1 H55 H 1 1.803 4 H46 bmse000733 1 151 1 1 1 H55 H 1 1.415 4 H46 bmse000733 1 152 1 1 1 H55 H 1 2.202 4 H46 bmse000733 1 153 1 1 1 H58 H 1 2.549 4 H47 bmse000733 1 154 1 1 1 H58 H 1 1.803 4 H47 bmse000733 1 155 1 1 1 H58 H 1 1.415 4 H47 bmse000733 1 156 1 1 1 H33 H 1 0.792 1 H48 bmse000733 1 157 1 1 1 H34 H 1 0.792 1 H49 bmse000733 1 158 1 1 1 H32 H 1 0.792 1 H50 bmse000733 1 159 1 1 1 H37 H 1 0.861 1 H51 bmse000733 1 160 1 1 1 H35 H 1 0.861 1 H52 bmse000733 1 161 1 1 1 H36 H 1 0.861 1 H53 bmse000733 1 162 1 1 1 H50 H 1 1.803 4 H54 bmse000733 1 163 1 1 1 H50 H 1 1.415 4 H54 bmse000733 1 164 1 1 1 H50 H 1 2.202 4 H54 bmse000733 1 165 1 1 1 H51 H 1 1.803 4 H55 bmse000733 1 166 1 1 1 H51 H 1 1.415 4 H55 bmse000733 1 167 1 1 1 H51 H 1 2.202 4 H55 bmse000733 1 168 1 1 1 H60 H 1 4.056 ? H56 bmse000733 1 169 1 1 1 H60 H 1 3.654 ? H56 bmse000733 1 170 1 1 1 H38 H 1 1.803 4 H57 bmse000733 1 171 1 1 1 H38 H 1 1.415 4 H57 bmse000733 1 172 1 1 1 H38 H 1 2.202 4 H57 bmse000733 1 173 1 1 1 H39 H 1 1.803 4 H58 bmse000733 1 174 1 1 1 H39 H 1 1.415 4 H58 bmse000733 1 175 1 1 1 H39 H 1 2.202 4 H58 bmse000733 1 176 1 1 1 H30 H 1 1.011 1 H60 bmse000733 1 177 1 1 1 H29 H 1 1.011 1 H61 bmse000733 1 178 1 1 1 H31 H 1 1.011 1 H62 bmse000733 1 179 1 1 1 H48 H 1 1.803 4 H64 bmse000733 1 180 1 1 1 H48 H 1 1.415 4 H64 bmse000733 1 181 1 1 1 H48 H 1 2.202 4 H64 bmse000733 1 182 1 1 1 H49 H 1 1.803 4 H65 bmse000733 1 183 1 1 1 H49 H 1 1.415 4 H65 bmse000733 1 184 1 1 1 H49 H 1 2.202 4 H65 bmse000733 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 bmse000733 _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 bmse000733 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000733 1 2 $software_2 bmse000733 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000733 1 2 bmse000733 1 3 bmse000733 1 4 bmse000733 1 5 bmse000733 1 6 bmse000733 1 7 bmse000733 1 8 bmse000733 1 9 bmse000733 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000733 1 2 1 0.5 integration bmse000733 1 3 1 0.5 integration bmse000733 1 4 5 0.5 integration bmse000733 1 5 12 0.5 integration bmse000733 1 6 7 0.5 integration bmse000733 1 7 3 0.5 integration bmse000733 1 8 3 0.5 integration bmse000733 1 9 3 0.5 integration bmse000733 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 4.056 s bmse000733 1 2 1 3.654 s bmse000733 1 3 1 2.549 s bmse000733 1 4 1 2.202 m bmse000733 1 5 1 1.803 m bmse000733 1 6 1 1.415 m bmse000733 1 7 1 1.011 d bmse000733 1 8 1 0.861 s bmse000733 1 9 1 0.792 s bmse000733 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_assembly_ID _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 4.056 1 1 1 1 H63 bmse000733 1 1 1 4.056 1 1 1 1 H60 bmse000733 1 2 1 3.654 1 1 1 1 H63 bmse000733 1 2 1 3.654 1 1 1 1 H60 bmse000733 1 3 1 2.549 1 1 1 1 H62 bmse000733 1 3 1 2.549 1 1 1 1 H59 bmse000733 1 3 1 2.549 1 1 1 1 H58 bmse000733 1 4 1 2.202 1 1 1 1 H56 bmse000733 1 4 1 2.202 1 1 1 1 H57 bmse000733 1 4 1 2.202 1 1 1 1 H52 bmse000733 1 4 1 2.202 1 1 1 1 H53 bmse000733 1 4 1 2.202 1 1 1 1 H40 bmse000733 1 4 1 2.202 1 1 1 1 H41 bmse000733 1 4 1 2.202 1 1 1 1 H42 bmse000733 1 4 1 2.202 1 1 1 1 H43 bmse000733 1 4 1 2.202 1 1 1 1 H46 bmse000733 1 4 1 2.202 1 1 1 1 H47 bmse000733 1 4 1 2.202 1 1 1 1 H44 bmse000733 1 4 1 2.202 1 1 1 1 H45 bmse000733 1 4 1 2.202 1 1 1 1 H54 bmse000733 1 4 1 2.202 1 1 1 1 H55 bmse000733 1 4 1 2.202 1 1 1 1 H50 bmse000733 1 4 1 2.202 1 1 1 1 H51 bmse000733 1 4 1 2.202 1 1 1 1 H38 bmse000733 1 4 1 2.202 1 1 1 1 H39 bmse000733 1 4 1 2.202 1 1 1 1 H48 bmse000733 1 4 1 2.202 1 1 1 1 H49 bmse000733 1 5 1 1.803 1 1 1 1 H62 bmse000733 1 5 1 1.803 1 1 1 1 H59 bmse000733 1 5 1 1.803 1 1 1 1 H56 bmse000733 1 5 1 1.803 1 1 1 1 H57 bmse000733 1 5 1 1.803 1 1 1 1 H52 bmse000733 1 5 1 1.803 1 1 1 1 H53 bmse000733 1 5 1 1.803 1 1 1 1 H40 bmse000733 1 5 1 1.803 1 1 1 1 H41 bmse000733 1 5 1 1.803 1 1 1 1 H42 bmse000733 1 5 1 1.803 1 1 1 1 H43 bmse000733 1 5 1 1.803 1 1 1 1 H46 bmse000733 1 5 1 1.803 1 1 1 1 H47 bmse000733 1 5 1 1.803 1 1 1 1 H44 bmse000733 1 5 1 1.803 1 1 1 1 H45 bmse000733 1 5 1 1.803 1 1 1 1 H54 bmse000733 1 5 1 1.803 1 1 1 1 H55 bmse000733 1 5 1 1.803 1 1 1 1 H58 bmse000733 1 5 1 1.803 1 1 1 1 H50 bmse000733 1 5 1 1.803 1 1 1 1 H51 bmse000733 1 5 1 1.803 1 1 1 1 H38 bmse000733 1 5 1 1.803 1 1 1 1 H39 bmse000733 1 5 1 1.803 1 1 1 1 H48 bmse000733 1 5 1 1.803 1 1 1 1 H49 bmse000733 1 6 1 1.415 1 1 1 1 H62 bmse000733 1 6 1 1.415 1 1 1 1 H59 bmse000733 1 6 1 1.415 1 1 1 1 H56 bmse000733 1 6 1 1.415 1 1 1 1 H57 bmse000733 1 6 1 1.415 1 1 1 1 H52 bmse000733 1 6 1 1.415 1 1 1 1 H53 bmse000733 1 6 1 1.415 1 1 1 1 H40 bmse000733 1 6 1 1.415 1 1 1 1 H41 bmse000733 1 6 1 1.415 1 1 1 1 H42 bmse000733 1 6 1 1.415 1 1 1 1 H43 bmse000733 1 6 1 1.415 1 1 1 1 H46 bmse000733 1 6 1 1.415 1 1 1 1 H47 bmse000733 1 6 1 1.415 1 1 1 1 H44 bmse000733 1 6 1 1.415 1 1 1 1 H45 bmse000733 1 6 1 1.415 1 1 1 1 H54 bmse000733 1 6 1 1.415 1 1 1 1 H55 bmse000733 1 6 1 1.415 1 1 1 1 H58 bmse000733 1 6 1 1.415 1 1 1 1 H50 bmse000733 1 6 1 1.415 1 1 1 1 H51 bmse000733 1 6 1 1.415 1 1 1 1 H38 bmse000733 1 6 1 1.415 1 1 1 1 H39 bmse000733 1 6 1 1.415 1 1 1 1 H48 bmse000733 1 6 1 1.415 1 1 1 1 H49 bmse000733 1 7 1 1.011 1 1 1 1 H30 bmse000733 1 7 1 1.011 1 1 1 1 H29 bmse000733 1 7 1 1.011 1 1 1 1 H31 bmse000733 1 8 1 0.861 1 1 1 1 H37 bmse000733 1 8 1 0.861 1 1 1 1 H35 bmse000733 1 8 1 0.861 1 1 1 1 H36 bmse000733 1 9 1 0.792 1 1 1 1 H33 bmse000733 1 9 1 0.792 1 1 1 1 H34 bmse000733 1 9 1 0.792 1 1 1 1 H32 bmse000733 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000733 1 2 bmse000733 1 3 bmse000733 1 4 bmse000733 1 5 bmse000733 1 6 bmse000733 1 7 bmse000733 1 8 bmse000733 1 9 bmse000733 1 10 bmse000733 1 11 bmse000733 1 12 bmse000733 1 13 bmse000733 1 14 bmse000733 1 15 bmse000733 1 16 bmse000733 1 17 bmse000733 1 18 bmse000733 1 19 bmse000733 1 20 bmse000733 1 21 bmse000733 1 22 bmse000733 1 23 bmse000733 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 3.82 Height bmse000733 1 2 1.59 Height bmse000733 1 3 1.83 Height bmse000733 1 4 3.32 Height bmse000733 1 5 2.63 Height bmse000733 1 6 2.27 Height bmse000733 1 7 2.86 Height bmse000733 1 8 2.17 Height bmse000733 1 9 2.57 Height bmse000733 1 10 1.52 Height bmse000733 1 11 1.51 Height bmse000733 1 12 4.22 Height bmse000733 1 13 3.21 Height bmse000733 1 14 2.79 Height bmse000733 1 15 4.38 Height bmse000733 1 16 3.22 Height bmse000733 1 17 3.12 Height bmse000733 1 18 1.63 Height bmse000733 1 19 9.39 Height bmse000733 1 20 9.20 Height bmse000733 1 21 0.86 Height bmse000733 1 22 15.00 Height bmse000733 1 23 13.91 Height bmse000733 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 4.0560 bmse000733 1 2 1 3.6545 bmse000733 1 3 1 2.5506 bmse000733 1 4 1 2.2501 bmse000733 1 5 1 2.2206 bmse000733 1 6 1 2.1628 bmse000733 1 7 1 2.1392 bmse000733 1 8 1 2.1094 bmse000733 1 9 1 1.9617 bmse000733 1 10 1 1.8987 bmse000733 1 11 1 1.8762 bmse000733 1 12 1 1.7481 bmse000733 1 13 1 1.6740 bmse000733 1 14 1 1.5975 bmse000733 1 15 1 1.4744 bmse000733 1 16 1 1.4339 bmse000733 1 17 1 1.3501 bmse000733 1 18 1 1.0702 bmse000733 1 19 1 1.0120 bmse000733 1 20 1 1.0029 bmse000733 1 21 1 0.9142 bmse000733 1 22 1 0.8608 bmse000733 1 23 1 0.7927 bmse000733 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 bmse000733 _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 bmse000733 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 1 $software_1 bmse000733 2 2 $software_2 bmse000733 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000733 2 2 bmse000733 2 3 bmse000733 2 4 bmse000733 2 5 bmse000733 2 6 bmse000733 2 7 bmse000733 2 8 bmse000733 2 9 bmse000733 2 10 bmse000733 2 11 bmse000733 2 12 bmse000733 2 13 bmse000733 2 14 bmse000733 2 15 bmse000733 2 16 bmse000733 2 17 bmse000733 2 18 bmse000733 2 19 bmse000733 2 20 bmse000733 2 21 bmse000733 2 22 bmse000733 2 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 1 186.362 bmse000733 2 2 1 140.927 bmse000733 2 3 1 129.605 bmse000733 2 4 1 74.523 bmse000733 2 5 1 73.649 bmse000733 2 6 1 49.314 bmse000733 2 7 1 48.969 bmse000733 2 8 1 44.727 bmse000733 2 9 1 38.240 bmse000733 2 10 1 37.208 bmse000733 2 11 1 37.052 bmse000733 2 12 1 36.445 bmse000733 2 13 1 34.688 bmse000733 2 14 1 33.760 bmse000733 2 15 1 32.123 bmse000733 2 16 1 29.697 bmse000733 2 17 1 29.582 bmse000733 2 18 1 28.772 bmse000733 2 19 1 26.947 bmse000733 2 20 1 26.444 bmse000733 2 21 1 21.968 bmse000733 2 22 1 19.613 bmse000733 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_assembly_ID _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 1 186.362 1 1 1 1 C22 bmse000733 2 2 1 140.927 1 1 1 1 C19 bmse000733 2 3 1 129.605 1 1 1 1 C17 bmse000733 2 4 1 74.523 1 1 1 1 C21 bmse000733 2 4 1 74.523 1 1 1 1 C16 bmse000733 2 5 1 73.649 1 1 1 1 C21 bmse000733 2 5 1 73.649 1 1 1 1 C16 bmse000733 2 6 1 49.314 1 1 1 1 C24 bmse000733 2 7 1 48.969 1 1 1 1 C18 bmse000733 2 8 1 44.727 1 1 1 1 C20 bmse000733 2 8 1 44.727 1 1 1 1 C15 bmse000733 2 9 1 38.240 1 1 1 1 C23 bmse000733 2 10 1 37.208 1 1 1 1 C13 bmse000733 2 10 1 37.208 1 1 1 1 C11 bmse000733 2 10 1 37.208 1 1 1 1 C5 bmse000733 2 10 1 37.208 1 1 1 1 C6 bmse000733 2 10 1 37.208 1 1 1 1 C8 bmse000733 2 10 1 37.208 1 1 1 1 C7 bmse000733 2 10 1 37.208 1 1 1 1 C12 bmse000733 2 10 1 37.208 1 1 1 1 C10 bmse000733 2 10 1 37.208 1 1 1 1 C4 bmse000733 2 10 1 37.208 1 1 1 1 C9 bmse000733 2 11 1 37.052 1 1 1 1 C14 bmse000733 2 11 1 37.052 1 1 1 1 C20 bmse000733 2 11 1 37.052 1 1 1 1 C15 bmse000733 2 12 1 36.445 1 1 1 1 C13 bmse000733 2 12 1 36.445 1 1 1 1 C11 bmse000733 2 12 1 36.445 1 1 1 1 C5 bmse000733 2 12 1 36.445 1 1 1 1 C6 bmse000733 2 12 1 36.445 1 1 1 1 C8 bmse000733 2 12 1 36.445 1 1 1 1 C7 bmse000733 2 12 1 36.445 1 1 1 1 C12 bmse000733 2 12 1 36.445 1 1 1 1 C10 bmse000733 2 12 1 36.445 1 1 1 1 C4 bmse000733 2 12 1 36.445 1 1 1 1 C9 bmse000733 2 13 1 34.688 1 1 1 1 C13 bmse000733 2 13 1 34.688 1 1 1 1 C11 bmse000733 2 13 1 34.688 1 1 1 1 C5 bmse000733 2 13 1 34.688 1 1 1 1 C6 bmse000733 2 13 1 34.688 1 1 1 1 C8 bmse000733 2 13 1 34.688 1 1 1 1 C7 bmse000733 2 13 1 34.688 1 1 1 1 C12 bmse000733 2 13 1 34.688 1 1 1 1 C10 bmse000733 2 13 1 34.688 1 1 1 1 C4 bmse000733 2 13 1 34.688 1 1 1 1 C9 bmse000733 2 14 1 33.760 1 1 1 1 C14 bmse000733 2 14 1 33.760 1 1 1 1 C20 bmse000733 2 14 1 33.760 1 1 1 1 C15 bmse000733 2 15 1 32.123 1 1 1 1 C13 bmse000733 2 15 1 32.123 1 1 1 1 C11 bmse000733 2 15 1 32.123 1 1 1 1 C5 bmse000733 2 15 1 32.123 1 1 1 1 C6 bmse000733 2 15 1 32.123 1 1 1 1 C8 bmse000733 2 15 1 32.123 1 1 1 1 C7 bmse000733 2 15 1 32.123 1 1 1 1 C12 bmse000733 2 15 1 32.123 1 1 1 1 C10 bmse000733 2 15 1 32.123 1 1 1 1 C4 bmse000733 2 15 1 32.123 1 1 1 1 C9 bmse000733 2 16 1 29.697 1 1 1 1 C13 bmse000733 2 16 1 29.697 1 1 1 1 C11 bmse000733 2 16 1 29.697 1 1 1 1 C5 bmse000733 2 16 1 29.697 1 1 1 1 C6 bmse000733 2 16 1 29.697 1 1 1 1 C8 bmse000733 2 16 1 29.697 1 1 1 1 C7 bmse000733 2 16 1 29.697 1 1 1 1 C12 bmse000733 2 16 1 29.697 1 1 1 1 C10 bmse000733 2 16 1 29.697 1 1 1 1 C4 bmse000733 2 16 1 29.697 1 1 1 1 C9 bmse000733 2 17 1 29.582 1 1 1 1 C13 bmse000733 2 17 1 29.582 1 1 1 1 C11 bmse000733 2 17 1 29.582 1 1 1 1 C5 bmse000733 2 17 1 29.582 1 1 1 1 C6 bmse000733 2 17 1 29.582 1 1 1 1 C8 bmse000733 2 17 1 29.582 1 1 1 1 C7 bmse000733 2 17 1 29.582 1 1 1 1 C12 bmse000733 2 17 1 29.582 1 1 1 1 C10 bmse000733 2 17 1 29.582 1 1 1 1 C4 bmse000733 2 17 1 29.582 1 1 1 1 C9 bmse000733 2 18 1 28.772 1 1 1 1 C13 bmse000733 2 18 1 28.772 1 1 1 1 C11 bmse000733 2 18 1 28.772 1 1 1 1 C5 bmse000733 2 18 1 28.772 1 1 1 1 C6 bmse000733 2 18 1 28.772 1 1 1 1 C8 bmse000733 2 18 1 28.772 1 1 1 1 C7 bmse000733 2 18 1 28.772 1 1 1 1 C12 bmse000733 2 18 1 28.772 1 1 1 1 C10 bmse000733 2 18 1 28.772 1 1 1 1 C4 bmse000733 2 18 1 28.772 1 1 1 1 C9 bmse000733 2 19 1 26.947 1 1 1 1 C13 bmse000733 2 19 1 26.947 1 1 1 1 C11 bmse000733 2 19 1 26.947 1 1 1 1 C5 bmse000733 2 19 1 26.947 1 1 1 1 C6 bmse000733 2 19 1 26.947 1 1 1 1 C8 bmse000733 2 19 1 26.947 1 1 1 1 C7 bmse000733 2 19 1 26.947 1 1 1 1 C12 bmse000733 2 19 1 26.947 1 1 1 1 C10 bmse000733 2 19 1 26.947 1 1 1 1 C4 bmse000733 2 19 1 26.947 1 1 1 1 C9 bmse000733 2 20 1 26.444 1 1 1 1 C2 bmse000733 2 21 1 21.968 1 1 1 1 C3 bmse000733 2 22 1 19.613 1 1 1 1 C1 bmse000733 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000733 2 2 bmse000733 2 3 bmse000733 2 4 bmse000733 2 5 bmse000733 2 6 bmse000733 2 7 bmse000733 2 8 bmse000733 2 9 bmse000733 2 10 bmse000733 2 11 bmse000733 2 12 bmse000733 2 13 bmse000733 2 14 bmse000733 2 15 bmse000733 2 16 bmse000733 2 17 bmse000733 2 18 bmse000733 2 19 bmse000733 2 20 bmse000733 2 21 bmse000733 2 22 bmse000733 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 7.89 Height bmse000733 2 2 6.61 Height bmse000733 2 3 6.01 Height bmse000733 2 4 5.60 Height bmse000733 2 5 5.19 Height bmse000733 2 6 11.35 Height bmse000733 2 7 5.86 Height bmse000733 2 8 5.52 Height bmse000733 2 9 11.50 Height bmse000733 2 10 4.39 Height bmse000733 2 11 10.44 Height bmse000733 2 12 7.84 Height bmse000733 2 13 5.85 Height bmse000733 2 14 6.02 Height bmse000733 2 15 3.71 Height bmse000733 2 16 4.45 Height bmse000733 2 17 4.60 Height bmse000733 2 18 7.91 Height bmse000733 2 19 3.86 Height bmse000733 2 20 14.20 Height bmse000733 2 21 14.08 Height bmse000733 2 22 15.00 Height bmse000733 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 1 186.3617 bmse000733 2 2 1 140.9266 bmse000733 2 3 1 129.6049 bmse000733 2 4 1 74.5228 bmse000733 2 5 1 73.6493 bmse000733 2 6 1 49.3135 bmse000733 2 7 1 48.9687 bmse000733 2 8 1 44.7272 bmse000733 2 9 1 38.2395 bmse000733 2 10 1 37.2075 bmse000733 2 11 1 37.0521 bmse000733 2 12 1 36.4447 bmse000733 2 13 1 34.6883 bmse000733 2 14 1 33.7602 bmse000733 2 15 1 32.1228 bmse000733 2 16 1 29.6965 bmse000733 2 17 1 29.5815 bmse000733 2 18 1 28.7718 bmse000733 2 19 1 26.9465 bmse000733 2 20 1 26.4440 bmse000733 2 21 1 21.9684 bmse000733 2 22 1 19.6131 bmse000733 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 bmse000733 _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 bmse000733 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000733 3 2 $software_2 bmse000733 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000733 3 2 bmse000733 3 3 bmse000733 3 4 bmse000733 3 5 bmse000733 3 6 bmse000733 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 74.521 bmse000733 3 2 1 73.648 bmse000733 3 3 1 48.968 bmse000733 3 4 1 44.724 bmse000733 3 5 1 37.052 bmse000733 3 6 1 33.763 bmse000733 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_assembly_ID _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 74.521 1 1 1 1 C21 bmse000733 3 1 1 74.521 1 1 1 1 C16 bmse000733 3 2 1 73.648 1 1 1 1 C21 bmse000733 3 2 1 73.648 1 1 1 1 C16 bmse000733 3 3 1 48.968 1 1 1 1 C18 bmse000733 3 4 1 44.724 1 1 1 1 C20 bmse000733 3 4 1 44.724 1 1 1 1 C15 bmse000733 3 5 1 37.052 1 1 1 1 C14 bmse000733 3 5 1 37.052 1 1 1 1 C20 bmse000733 3 5 1 37.052 1 1 1 1 C15 bmse000733 3 6 1 33.763 1 1 1 1 C14 bmse000733 3 6 1 33.763 1 1 1 1 C20 bmse000733 3 6 1 33.763 1 1 1 1 C15 bmse000733 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 bmse000733 _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 bmse000733 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000733 4 2 $software_2 bmse000733 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000733 4 2 bmse000733 4 3 bmse000733 4 4 bmse000733 4 5 bmse000733 4 6 bmse000733 4 7 bmse000733 4 8 bmse000733 4 9 bmse000733 4 10 bmse000733 4 11 bmse000733 4 12 bmse000733 4 13 bmse000733 4 14 bmse000733 4 15 bmse000733 4 16 bmse000733 4 17 bmse000733 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 74.522 positive bmse000733 4 2 1 73.650 positive bmse000733 4 3 1 48.969 positive bmse000733 4 4 1 44.724 positive bmse000733 4 5 1 37.207 negative bmse000733 4 6 1 37.051 positive bmse000733 4 7 1 36.445 negative bmse000733 4 8 1 34.689 negative bmse000733 4 9 1 33.763 positive bmse000733 4 10 1 32.127 negative bmse000733 4 11 1 29.702 negative bmse000733 4 12 1 29.583 negative bmse000733 4 13 1 28.777 negative bmse000733 4 14 1 26.943 negative bmse000733 4 15 1 26.443 positive bmse000733 4 16 1 21.969 positive bmse000733 4 17 1 19.612 positive bmse000733 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_assembly_ID _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 74.522 1 1 1 1 C21 bmse000733 4 1 1 74.522 1 1 1 1 C16 bmse000733 4 2 1 73.650 1 1 1 1 C21 bmse000733 4 2 1 73.650 1 1 1 1 C16 bmse000733 4 3 1 48.969 1 1 1 1 C18 bmse000733 4 4 1 44.724 1 1 1 1 C20 bmse000733 4 4 1 44.724 1 1 1 1 C15 bmse000733 4 5 1 37.207 1 1 1 1 C13 bmse000733 4 5 1 37.207 1 1 1 1 C11 bmse000733 4 5 1 37.207 1 1 1 1 C5 bmse000733 4 5 1 37.207 1 1 1 1 C6 bmse000733 4 5 1 37.207 1 1 1 1 C8 bmse000733 4 5 1 37.207 1 1 1 1 C7 bmse000733 4 5 1 37.207 1 1 1 1 C12 bmse000733 4 5 1 37.207 1 1 1 1 C10 bmse000733 4 5 1 37.207 1 1 1 1 C4 bmse000733 4 5 1 37.207 1 1 1 1 C9 bmse000733 4 6 1 37.051 1 1 1 1 C14 bmse000733 4 6 1 37.051 1 1 1 1 C20 bmse000733 4 6 1 37.051 1 1 1 1 C15 bmse000733 4 7 1 36.445 1 1 1 1 C13 bmse000733 4 7 1 36.445 1 1 1 1 C11 bmse000733 4 7 1 36.445 1 1 1 1 C5 bmse000733 4 7 1 36.445 1 1 1 1 C6 bmse000733 4 7 1 36.445 1 1 1 1 C8 bmse000733 4 7 1 36.445 1 1 1 1 C7 bmse000733 4 7 1 36.445 1 1 1 1 C12 bmse000733 4 7 1 36.445 1 1 1 1 C10 bmse000733 4 7 1 36.445 1 1 1 1 C4 bmse000733 4 7 1 36.445 1 1 1 1 C9 bmse000733 4 8 1 34.689 1 1 1 1 C13 bmse000733 4 8 1 34.689 1 1 1 1 C11 bmse000733 4 8 1 34.689 1 1 1 1 C5 bmse000733 4 8 1 34.689 1 1 1 1 C6 bmse000733 4 8 1 34.689 1 1 1 1 C8 bmse000733 4 8 1 34.689 1 1 1 1 C7 bmse000733 4 8 1 34.689 1 1 1 1 C12 bmse000733 4 8 1 34.689 1 1 1 1 C10 bmse000733 4 8 1 34.689 1 1 1 1 C4 bmse000733 4 8 1 34.689 1 1 1 1 C9 bmse000733 4 9 1 33.763 1 1 1 1 C14 bmse000733 4 9 1 33.763 1 1 1 1 C20 bmse000733 4 9 1 33.763 1 1 1 1 C15 bmse000733 4 10 1 32.127 1 1 1 1 C13 bmse000733 4 10 1 32.127 1 1 1 1 C11 bmse000733 4 10 1 32.127 1 1 1 1 C5 bmse000733 4 10 1 32.127 1 1 1 1 C6 bmse000733 4 10 1 32.127 1 1 1 1 C8 bmse000733 4 10 1 32.127 1 1 1 1 C7 bmse000733 4 10 1 32.127 1 1 1 1 C12 bmse000733 4 10 1 32.127 1 1 1 1 C10 bmse000733 4 10 1 32.127 1 1 1 1 C4 bmse000733 4 10 1 32.127 1 1 1 1 C9 bmse000733 4 11 1 29.702 1 1 1 1 C13 bmse000733 4 11 1 29.702 1 1 1 1 C11 bmse000733 4 11 1 29.702 1 1 1 1 C5 bmse000733 4 11 1 29.702 1 1 1 1 C6 bmse000733 4 11 1 29.702 1 1 1 1 C8 bmse000733 4 11 1 29.702 1 1 1 1 C7 bmse000733 4 11 1 29.702 1 1 1 1 C12 bmse000733 4 11 1 29.702 1 1 1 1 C10 bmse000733 4 11 1 29.702 1 1 1 1 C4 bmse000733 4 11 1 29.702 1 1 1 1 C9 bmse000733 4 12 1 29.583 1 1 1 1 C13 bmse000733 4 12 1 29.583 1 1 1 1 C11 bmse000733 4 12 1 29.583 1 1 1 1 C5 bmse000733 4 12 1 29.583 1 1 1 1 C6 bmse000733 4 12 1 29.583 1 1 1 1 C8 bmse000733 4 12 1 29.583 1 1 1 1 C7 bmse000733 4 12 1 29.583 1 1 1 1 C12 bmse000733 4 12 1 29.583 1 1 1 1 C10 bmse000733 4 12 1 29.583 1 1 1 1 C4 bmse000733 4 12 1 29.583 1 1 1 1 C9 bmse000733 4 13 1 28.777 1 1 1 1 C13 bmse000733 4 13 1 28.777 1 1 1 1 C11 bmse000733 4 13 1 28.777 1 1 1 1 C5 bmse000733 4 13 1 28.777 1 1 1 1 C6 bmse000733 4 13 1 28.777 1 1 1 1 C8 bmse000733 4 13 1 28.777 1 1 1 1 C7 bmse000733 4 13 1 28.777 1 1 1 1 C12 bmse000733 4 13 1 28.777 1 1 1 1 C10 bmse000733 4 13 1 28.777 1 1 1 1 C4 bmse000733 4 13 1 28.777 1 1 1 1 C9 bmse000733 4 14 1 26.943 1 1 1 1 C13 bmse000733 4 14 1 26.943 1 1 1 1 C11 bmse000733 4 14 1 26.943 1 1 1 1 C5 bmse000733 4 14 1 26.943 1 1 1 1 C6 bmse000733 4 14 1 26.943 1 1 1 1 C8 bmse000733 4 14 1 26.943 1 1 1 1 C7 bmse000733 4 14 1 26.943 1 1 1 1 C12 bmse000733 4 14 1 26.943 1 1 1 1 C10 bmse000733 4 14 1 26.943 1 1 1 1 C4 bmse000733 4 14 1 26.943 1 1 1 1 C9 bmse000733 4 15 1 26.443 1 1 1 1 C2 bmse000733 4 16 1 21.969 1 1 1 1 C3 bmse000733 4 17 1 19.612 1 1 1 1 C1 bmse000733 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000733 _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 bmse000733 5 2 C 13 'Full C' 18854.049891114 bmse000733 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 bmse000733 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000733 5 2 bmse000733 5 3 bmse000733 5 4 bmse000733 5 5 bmse000733 5 6 bmse000733 5 7 bmse000733 5 8 bmse000733 5 9 bmse000733 5 10 bmse000733 5 11 bmse000733 5 12 bmse000733 5 13 bmse000733 5 14 bmse000733 5 15 bmse000733 5 16 bmse000733 5 17 bmse000733 5 18 bmse000733 5 19 bmse000733 5 20 bmse000733 5 21 bmse000733 5 22 bmse000733 5 23 bmse000733 5 24 bmse000733 5 25 bmse000733 5 26 bmse000733 5 27 bmse000733 5 28 bmse000733 5 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 4.059 1JCH bmse000733 5 1 2 74.568 1JCH bmse000733 5 2 1 3.657 1JCH bmse000733 5 2 2 73.704 1JCH bmse000733 5 3 1 1.807 1JCH bmse000733 5 3 2 48.977 1JCH bmse000733 5 4 1 1.415 1JCH bmse000733 5 4 2 44.758 1JCH bmse000733 5 5 1 1.890 1JCH bmse000733 5 5 2 37.235 1JCH bmse000733 5 6 1 1.584 1JCH bmse000733 5 6 2 37.251 1JCH bmse000733 5 7 1 1.687 1JCH bmse000733 5 7 2 37.134 1JCH bmse000733 5 8 1 1.070 1JCH bmse000733 5 8 2 37.134 1JCH bmse000733 5 9 1 1.469 1JCH bmse000733 5 9 2 37.067 1JCH bmse000733 5 10 1 2.250 1JCH bmse000733 5 10 2 36.548 1JCH bmse000733 5 11 1 2.120 1JCH bmse000733 5 11 2 36.548 1JCH bmse000733 5 12 1 1.752 1JCH bmse000733 5 12 2 34.781 1JCH bmse000733 5 13 1 1.477 1JCH bmse000733 5 13 2 34.781 1JCH bmse000733 5 14 1 2.554 1JCH bmse000733 5 14 2 33.906 1JCH bmse000733 5 15 1 1.738 1JCH bmse000733 5 15 2 32.212 1JCH bmse000733 5 16 1 1.442 1JCH bmse000733 5 16 2 32.212 1JCH bmse000733 5 17 1 1.765 1JCH bmse000733 5 17 2 29.822 1JCH bmse000733 5 18 1 1.967 1JCH bmse000733 5 18 2 29.713 1JCH bmse000733 5 19 1 1.347 1JCH bmse000733 5 19 2 29.768 1JCH bmse000733 5 20 1 2.264 1JCH bmse000733 5 20 2 28.886 1JCH bmse000733 5 21 1 2.191 1JCH bmse000733 5 21 2 28.872 1JCH bmse000733 5 22 1 1.673 1JCH bmse000733 5 22 2 28.859 1JCH bmse000733 5 23 1 1.613 1JCH bmse000733 5 23 2 28.845 1JCH bmse000733 5 24 1 2.153 1JCH bmse000733 5 24 2 27.081 1JCH bmse000733 5 25 1 1.982 1JCH bmse000733 5 25 2 27.081 1JCH bmse000733 5 26 1 0.792 1JCH bmse000733 5 26 2 26.579 1JCH bmse000733 5 27 1 0.862 1JCH bmse000733 5 27 2 22.101 1JCH bmse000733 5 28 1 1.011 1JCH bmse000733 5 28 2 19.683 1JCH bmse000733 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_assembly_ID _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 4.059 1 1 1 1 H63 bmse000733 5 1 1 4.059 1 1 1 1 H60 bmse000733 5 1 2 74.568 1 1 1 1 C21 bmse000733 5 1 2 74.568 1 1 1 1 C16 bmse000733 5 2 1 3.657 1 1 1 1 H63 bmse000733 5 2 1 3.657 1 1 1 1 H60 bmse000733 5 2 2 73.704 1 1 1 1 C21 bmse000733 5 2 2 73.704 1 1 1 1 C16 bmse000733 5 3 1 1.807 1 1 1 1 H61 bmse000733 5 3 2 48.977 1 1 1 1 C18 bmse000733 5 4 1 1.415 1 1 1 1 H62 bmse000733 5 4 1 1.415 1 1 1 1 H59 bmse000733 5 4 2 44.758 1 1 1 1 C20 bmse000733 5 4 2 44.758 1 1 1 1 C15 bmse000733 5 5 1 1.890 1 1 1 1 H62 bmse000733 5 5 1 1.890 1 1 1 1 H59 bmse000733 5 5 1 1.890 1 1 1 1 H56 bmse000733 5 5 1 1.890 1 1 1 1 H57 bmse000733 5 5 1 1.890 1 1 1 1 H52 bmse000733 5 5 1 1.890 1 1 1 1 H53 bmse000733 5 5 1 1.890 1 1 1 1 H40 bmse000733 5 5 1 1.890 1 1 1 1 H41 bmse000733 5 5 1 1.890 1 1 1 1 H42 bmse000733 5 5 1 1.890 1 1 1 1 H43 bmse000733 5 5 1 1.890 1 1 1 1 H46 bmse000733 5 5 1 1.890 1 1 1 1 H47 bmse000733 5 5 1 1.890 1 1 1 1 H44 bmse000733 5 5 1 1.890 1 1 1 1 H45 bmse000733 5 5 1 1.890 1 1 1 1 H54 bmse000733 5 5 1 1.890 1 1 1 1 H55 bmse000733 5 5 1 1.890 1 1 1 1 H58 bmse000733 5 5 1 1.890 1 1 1 1 H50 bmse000733 5 5 1 1.890 1 1 1 1 H51 bmse000733 5 5 1 1.890 1 1 1 1 H38 bmse000733 5 5 1 1.890 1 1 1 1 H39 bmse000733 5 5 1 1.890 1 1 1 1 H48 bmse000733 5 5 1 1.890 1 1 1 1 H49 bmse000733 5 5 2 37.235 1 1 1 1 C13 bmse000733 5 5 2 37.235 1 1 1 1 C11 bmse000733 5 5 2 37.235 1 1 1 1 C5 bmse000733 5 5 2 37.235 1 1 1 1 C6 bmse000733 5 5 2 37.235 1 1 1 1 C8 bmse000733 5 5 2 37.235 1 1 1 1 C7 bmse000733 5 5 2 37.235 1 1 1 1 C12 bmse000733 5 5 2 37.235 1 1 1 1 C14 bmse000733 5 5 2 37.235 1 1 1 1 C10 bmse000733 5 5 2 37.235 1 1 1 1 C4 bmse000733 5 5 2 37.235 1 1 1 1 C9 bmse000733 5 5 2 37.235 1 1 1 1 C20 bmse000733 5 5 2 37.235 1 1 1 1 C15 bmse000733 5 6 1 1.584 1 1 1 1 H62 bmse000733 5 6 1 1.584 1 1 1 1 H59 bmse000733 5 6 1 1.584 1 1 1 1 H56 bmse000733 5 6 1 1.584 1 1 1 1 H57 bmse000733 5 6 1 1.584 1 1 1 1 H52 bmse000733 5 6 1 1.584 1 1 1 1 H53 bmse000733 5 6 1 1.584 1 1 1 1 H40 bmse000733 5 6 1 1.584 1 1 1 1 H41 bmse000733 5 6 1 1.584 1 1 1 1 H42 bmse000733 5 6 1 1.584 1 1 1 1 H43 bmse000733 5 6 1 1.584 1 1 1 1 H46 bmse000733 5 6 1 1.584 1 1 1 1 H47 bmse000733 5 6 1 1.584 1 1 1 1 H44 bmse000733 5 6 1 1.584 1 1 1 1 H45 bmse000733 5 6 1 1.584 1 1 1 1 H54 bmse000733 5 6 1 1.584 1 1 1 1 H55 bmse000733 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bmse000733 5 15 2 32.212 1 1 1 1 C12 bmse000733 5 15 2 32.212 1 1 1 1 C10 bmse000733 5 15 2 32.212 1 1 1 1 C4 bmse000733 5 15 2 32.212 1 1 1 1 C9 bmse000733 5 16 1 1.442 1 1 1 1 H56 bmse000733 5 16 1 1.442 1 1 1 1 H57 bmse000733 5 16 1 1.442 1 1 1 1 H52 bmse000733 5 16 1 1.442 1 1 1 1 H53 bmse000733 5 16 1 1.442 1 1 1 1 H40 bmse000733 5 16 1 1.442 1 1 1 1 H41 bmse000733 5 16 1 1.442 1 1 1 1 H42 bmse000733 5 16 1 1.442 1 1 1 1 H43 bmse000733 5 16 1 1.442 1 1 1 1 H46 bmse000733 5 16 1 1.442 1 1 1 1 H47 bmse000733 5 16 1 1.442 1 1 1 1 H44 bmse000733 5 16 1 1.442 1 1 1 1 H45 bmse000733 5 16 1 1.442 1 1 1 1 H54 bmse000733 5 16 1 1.442 1 1 1 1 H55 bmse000733 5 16 1 1.442 1 1 1 1 H50 bmse000733 5 16 1 1.442 1 1 1 1 H51 bmse000733 5 16 1 1.442 1 1 1 1 H38 bmse000733 5 16 1 1.442 1 1 1 1 H39 bmse000733 5 16 1 1.442 1 1 1 1 H48 bmse000733 5 16 1 1.442 1 1 1 1 H49 bmse000733 5 16 2 32.212 1 1 1 1 C13 bmse000733 5 16 2 32.212 1 1 1 1 C11 bmse000733 5 16 2 32.212 1 1 1 1 C5 bmse000733 5 16 2 32.212 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bmse000733 5 18 1 1.967 1 1 1 1 H49 bmse000733 5 18 2 29.713 1 1 1 1 C13 bmse000733 5 18 2 29.713 1 1 1 1 C11 bmse000733 5 18 2 29.713 1 1 1 1 C5 bmse000733 5 18 2 29.713 1 1 1 1 C6 bmse000733 5 18 2 29.713 1 1 1 1 C8 bmse000733 5 18 2 29.713 1 1 1 1 C7 bmse000733 5 18 2 29.713 1 1 1 1 C12 bmse000733 5 18 2 29.713 1 1 1 1 C10 bmse000733 5 18 2 29.713 1 1 1 1 C4 bmse000733 5 18 2 29.713 1 1 1 1 C9 bmse000733 5 19 1 1.347 1 1 1 1 H56 bmse000733 5 19 1 1.347 1 1 1 1 H57 bmse000733 5 19 1 1.347 1 1 1 1 H52 bmse000733 5 19 1 1.347 1 1 1 1 H53 bmse000733 5 19 1 1.347 1 1 1 1 H40 bmse000733 5 19 1 1.347 1 1 1 1 H41 bmse000733 5 19 1 1.347 1 1 1 1 H42 bmse000733 5 19 1 1.347 1 1 1 1 H43 bmse000733 5 19 1 1.347 1 1 1 1 H46 bmse000733 5 19 1 1.347 1 1 1 1 H47 bmse000733 5 19 1 1.347 1 1 1 1 H44 bmse000733 5 19 1 1.347 1 1 1 1 H45 bmse000733 5 19 1 1.347 1 1 1 1 H54 bmse000733 5 19 1 1.347 1 1 1 1 H55 bmse000733 5 19 1 1.347 1 1 1 1 H50 bmse000733 5 19 1 1.347 1 1 1 1 H51 bmse000733 5 19 1 1.347 1 1 1 1 H38 bmse000733 5 19 1 1.347 1 1 1 1 H39 bmse000733 5 19 1 1.347 1 1 1 1 H48 bmse000733 5 19 1 1.347 1 1 1 1 H49 bmse000733 5 19 2 29.768 1 1 1 1 C13 bmse000733 5 19 2 29.768 1 1 1 1 C11 bmse000733 5 19 2 29.768 1 1 1 1 C5 bmse000733 5 19 2 29.768 1 1 1 1 C6 bmse000733 5 19 2 29.768 1 1 1 1 C8 bmse000733 5 19 2 29.768 1 1 1 1 C7 bmse000733 5 19 2 29.768 1 1 1 1 C12 bmse000733 5 19 2 29.768 1 1 1 1 C10 bmse000733 5 19 2 29.768 1 1 1 1 C4 bmse000733 5 19 2 29.768 1 1 1 1 C9 bmse000733 5 20 1 2.264 1 1 1 1 H56 bmse000733 5 20 1 2.264 1 1 1 1 H57 bmse000733 5 20 1 2.264 1 1 1 1 H52 bmse000733 5 20 1 2.264 1 1 1 1 H53 bmse000733 5 20 1 2.264 1 1 1 1 H40 bmse000733 5 20 1 2.264 1 1 1 1 H41 bmse000733 5 20 1 2.264 1 1 1 1 H42 bmse000733 5 20 1 2.264 1 1 1 1 H43 bmse000733 5 20 1 2.264 1 1 1 1 H46 bmse000733 5 20 1 2.264 1 1 1 1 H47 bmse000733 5 20 1 2.264 1 1 1 1 H44 bmse000733 5 20 1 2.264 1 1 1 1 H45 bmse000733 5 20 1 2.264 1 1 1 1 H54 bmse000733 5 20 1 2.264 1 1 1 1 H55 bmse000733 5 20 1 2.264 1 1 1 1 H50 bmse000733 5 20 1 2.264 1 1 1 1 H51 bmse000733 5 20 1 2.264 1 1 1 1 H38 bmse000733 5 20 1 2.264 1 1 1 1 H39 bmse000733 5 20 1 2.264 1 1 1 1 H48 bmse000733 5 20 1 2.264 1 1 1 1 H49 bmse000733 5 20 2 28.886 1 1 1 1 C13 bmse000733 5 20 2 28.886 1 1 1 1 C11 bmse000733 5 20 2 28.886 1 1 1 1 C5 bmse000733 5 20 2 28.886 1 1 1 1 C6 bmse000733 5 20 2 28.886 1 1 1 1 C8 bmse000733 5 20 2 28.886 1 1 1 1 C7 bmse000733 5 20 2 28.886 1 1 1 1 C12 bmse000733 5 20 2 28.886 1 1 1 1 C10 bmse000733 5 20 2 28.886 1 1 1 1 C4 bmse000733 5 20 2 28.886 1 1 1 1 C9 bmse000733 5 21 1 2.191 1 1 1 1 H56 bmse000733 5 21 1 2.191 1 1 1 1 H57 bmse000733 5 21 1 2.191 1 1 1 1 H52 bmse000733 5 21 1 2.191 1 1 1 1 H53 bmse000733 5 21 1 2.191 1 1 1 1 H40 bmse000733 5 21 1 2.191 1 1 1 1 H41 bmse000733 5 21 1 2.191 1 1 1 1 H42 bmse000733 5 21 1 2.191 1 1 1 1 H43 bmse000733 5 21 1 2.191 1 1 1 1 H46 bmse000733 5 21 1 2.191 1 1 1 1 H47 bmse000733 5 21 1 2.191 1 1 1 1 H44 bmse000733 5 21 1 2.191 1 1 1 1 H45 bmse000733 5 21 1 2.191 1 1 1 1 H54 bmse000733 5 21 1 2.191 1 1 1 1 H55 bmse000733 5 21 1 2.191 1 1 1 1 H50 bmse000733 5 21 1 2.191 1 1 1 1 H51 bmse000733 5 21 1 2.191 1 1 1 1 H38 bmse000733 5 21 1 2.191 1 1 1 1 H39 bmse000733 5 21 1 2.191 1 1 1 1 H48 bmse000733 5 21 1 2.191 1 1 1 1 H49 bmse000733 5 21 2 28.872 1 1 1 1 C13 bmse000733 5 21 2 28.872 1 1 1 1 C11 bmse000733 5 21 2 28.872 1 1 1 1 C5 bmse000733 5 21 2 28.872 1 1 1 1 C6 bmse000733 5 21 2 28.872 1 1 1 1 C8 bmse000733 5 21 2 28.872 1 1 1 1 C7 bmse000733 5 21 2 28.872 1 1 1 1 C12 bmse000733 5 21 2 28.872 1 1 1 1 C10 bmse000733 5 21 2 28.872 1 1 1 1 C4 bmse000733 5 21 2 28.872 1 1 1 1 C9 bmse000733 5 22 1 1.673 1 1 1 1 H56 bmse000733 5 22 1 1.673 1 1 1 1 H57 bmse000733 5 22 1 1.673 1 1 1 1 H52 bmse000733 5 22 1 1.673 1 1 1 1 H53 bmse000733 5 22 1 1.673 1 1 1 1 H40 bmse000733 5 22 1 1.673 1 1 1 1 H41 bmse000733 5 22 1 1.673 1 1 1 1 H42 bmse000733 5 22 1 1.673 1 1 1 1 H43 bmse000733 5 22 1 1.673 1 1 1 1 H46 bmse000733 5 22 1 1.673 1 1 1 1 H47 bmse000733 5 22 1 1.673 1 1 1 1 H44 bmse000733 5 22 1 1.673 1 1 1 1 H45 bmse000733 5 22 1 1.673 1 1 1 1 H54 bmse000733 5 22 1 1.673 1 1 1 1 H55 bmse000733 5 22 1 1.673 1 1 1 1 H50 bmse000733 5 22 1 1.673 1 1 1 1 H51 bmse000733 5 22 1 1.673 1 1 1 1 H38 bmse000733 5 22 1 1.673 1 1 1 1 H39 bmse000733 5 22 1 1.673 1 1 1 1 H48 bmse000733 5 22 1 1.673 1 1 1 1 H49 bmse000733 5 22 2 28.859 1 1 1 1 C13 bmse000733 5 22 2 28.859 1 1 1 1 C11 bmse000733 5 22 2 28.859 1 1 1 1 C5 bmse000733 5 22 2 28.859 1 1 1 1 C6 bmse000733 5 22 2 28.859 1 1 1 1 C8 bmse000733 5 22 2 28.859 1 1 1 1 C7 bmse000733 5 22 2 28.859 1 1 1 1 C12 bmse000733 5 22 2 28.859 1 1 1 1 C10 bmse000733 5 22 2 28.859 1 1 1 1 C4 bmse000733 5 22 2 28.859 1 1 1 1 C9 bmse000733 5 23 1 1.613 1 1 1 1 H56 bmse000733 5 23 1 1.613 1 1 1 1 H57 bmse000733 5 23 1 1.613 1 1 1 1 H52 bmse000733 5 23 1 1.613 1 1 1 1 H53 bmse000733 5 23 1 1.613 1 1 1 1 H40 bmse000733 5 23 1 1.613 1 1 1 1 H41 bmse000733 5 23 1 1.613 1 1 1 1 H42 bmse000733 5 23 1 1.613 1 1 1 1 H43 bmse000733 5 23 1 1.613 1 1 1 1 H46 bmse000733 5 23 1 1.613 1 1 1 1 H47 bmse000733 5 23 1 1.613 1 1 1 1 H44 bmse000733 5 23 1 1.613 1 1 1 1 H45 bmse000733 5 23 1 1.613 1 1 1 1 H54 bmse000733 5 23 1 1.613 1 1 1 1 H55 bmse000733 5 23 1 1.613 1 1 1 1 H50 bmse000733 5 23 1 1.613 1 1 1 1 H51 bmse000733 5 23 1 1.613 1 1 1 1 H38 bmse000733 5 23 1 1.613 1 1 1 1 H39 bmse000733 5 23 1 1.613 1 1 1 1 H48 bmse000733 5 23 1 1.613 1 1 1 1 H49 bmse000733 5 23 2 28.845 1 1 1 1 C13 bmse000733 5 23 2 28.845 1 1 1 1 C11 bmse000733 5 23 2 28.845 1 1 1 1 C5 bmse000733 5 23 2 28.845 1 1 1 1 C6 bmse000733 5 23 2 28.845 1 1 1 1 C8 bmse000733 5 23 2 28.845 1 1 1 1 C7 bmse000733 5 23 2 28.845 1 1 1 1 C12 bmse000733 5 23 2 28.845 1 1 1 1 C10 bmse000733 5 23 2 28.845 1 1 1 1 C4 bmse000733 5 23 2 28.845 1 1 1 1 C9 bmse000733 5 24 1 2.153 1 1 1 1 H56 bmse000733 5 24 1 2.153 1 1 1 1 H57 bmse000733 5 24 1 2.153 1 1 1 1 H52 bmse000733 5 24 1 2.153 1 1 1 1 H53 bmse000733 5 24 1 2.153 1 1 1 1 H40 bmse000733 5 24 1 2.153 1 1 1 1 H41 bmse000733 5 24 1 2.153 1 1 1 1 H42 bmse000733 5 24 1 2.153 1 1 1 1 H43 bmse000733 5 24 1 2.153 1 1 1 1 H46 bmse000733 5 24 1 2.153 1 1 1 1 H47 bmse000733 5 24 1 2.153 1 1 1 1 H44 bmse000733 5 24 1 2.153 1 1 1 1 H45 bmse000733 5 24 1 2.153 1 1 1 1 H54 bmse000733 5 24 1 2.153 1 1 1 1 H55 bmse000733 5 24 1 2.153 1 1 1 1 H50 bmse000733 5 24 1 2.153 1 1 1 1 H51 bmse000733 5 24 1 2.153 1 1 1 1 H38 bmse000733 5 24 1 2.153 1 1 1 1 H39 bmse000733 5 24 1 2.153 1 1 1 1 H48 bmse000733 5 24 1 2.153 1 1 1 1 H49 bmse000733 5 24 2 27.081 1 1 1 1 C13 bmse000733 5 24 2 27.081 1 1 1 1 C11 bmse000733 5 24 2 27.081 1 1 1 1 C5 bmse000733 5 24 2 27.081 1 1 1 1 C6 bmse000733 5 24 2 27.081 1 1 1 1 C8 bmse000733 5 24 2 27.081 1 1 1 1 C7 bmse000733 5 24 2 27.081 1 1 1 1 C12 bmse000733 5 24 2 27.081 1 1 1 1 C10 bmse000733 5 24 2 27.081 1 1 1 1 C4 bmse000733 5 24 2 27.081 1 1 1 1 C9 bmse000733 5 25 1 1.982 1 1 1 1 H56 bmse000733 5 25 1 1.982 1 1 1 1 H57 bmse000733 5 25 1 1.982 1 1 1 1 H52 bmse000733 5 25 1 1.982 1 1 1 1 H53 bmse000733 5 25 1 1.982 1 1 1 1 H40 bmse000733 5 25 1 1.982 1 1 1 1 H41 bmse000733 5 25 1 1.982 1 1 1 1 H42 bmse000733 5 25 1 1.982 1 1 1 1 H43 bmse000733 5 25 1 1.982 1 1 1 1 H46 bmse000733 5 25 1 1.982 1 1 1 1 H47 bmse000733 5 25 1 1.982 1 1 1 1 H44 bmse000733 5 25 1 1.982 1 1 1 1 H45 bmse000733 5 25 1 1.982 1 1 1 1 H54 bmse000733 5 25 1 1.982 1 1 1 1 H55 bmse000733 5 25 1 1.982 1 1 1 1 H50 bmse000733 5 25 1 1.982 1 1 1 1 H51 bmse000733 5 25 1 1.982 1 1 1 1 H38 bmse000733 5 25 1 1.982 1 1 1 1 H39 bmse000733 5 25 1 1.982 1 1 1 1 H48 bmse000733 5 25 1 1.982 1 1 1 1 H49 bmse000733 5 25 2 27.081 1 1 1 1 C13 bmse000733 5 25 2 27.081 1 1 1 1 C11 bmse000733 5 25 2 27.081 1 1 1 1 C5 bmse000733 5 25 2 27.081 1 1 1 1 C6 bmse000733 5 25 2 27.081 1 1 1 1 C8 bmse000733 5 25 2 27.081 1 1 1 1 C7 bmse000733 5 25 2 27.081 1 1 1 1 C12 bmse000733 5 25 2 27.081 1 1 1 1 C10 bmse000733 5 25 2 27.081 1 1 1 1 C4 bmse000733 5 25 2 27.081 1 1 1 1 C9 bmse000733 5 26 1 0.792 1 1 1 1 H33 bmse000733 5 26 1 0.792 1 1 1 1 H34 bmse000733 5 26 1 0.792 1 1 1 1 H32 bmse000733 5 26 2 26.579 1 1 1 1 C2 bmse000733 5 27 1 0.862 1 1 1 1 H37 bmse000733 5 27 1 0.862 1 1 1 1 H35 bmse000733 5 27 1 0.862 1 1 1 1 H36 bmse000733 5 27 2 22.101 1 1 1 1 C3 bmse000733 5 28 1 1.011 1 1 1 1 H30 bmse000733 5 28 1 1.011 1 1 1 1 H29 bmse000733 5 28 1 1.011 1 1 1 1 H31 bmse000733 5 28 2 19.683 1 1 1 1 C1 bmse000733 5 stop_ save_ save_spectral_peak_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HMBC _Spectral_peak_list.Entry_ID bmse000733 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _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 bmse000733 6 2 C 13 'Full C' 29664.5950108848 bmse000733 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000733 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000733 6 2 bmse000733 6 3 bmse000733 6 4 bmse000733 6 5 bmse000733 6 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 0.857 LR bmse000733 6 1 2 74.467 LR bmse000733 6 2 1 0.856 LR bmse000733 6 2 2 49.232 LR bmse000733 6 3 1 0.856 LR bmse000733 6 3 2 140.892 LR bmse000733 6 4 1 1.002 LR bmse000733 6 4 2 48.859 LR bmse000733 6 5 1 0.787 LR bmse000733 6 5 2 44.714 LR bmse000733 6 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_assembly_ID _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 0.857 1 1 1 1 H37 bmse000733 6 1 1 0.857 1 1 1 1 H35 bmse000733 6 1 1 0.857 1 1 1 1 H36 bmse000733 6 1 2 74.467 1 1 1 1 C21 bmse000733 6 1 2 74.467 1 1 1 1 C16 bmse000733 6 2 1 0.856 1 1 1 1 H37 bmse000733 6 2 1 0.856 1 1 1 1 H35 bmse000733 6 2 1 0.856 1 1 1 1 H36 bmse000733 6 2 2 49.232 1 1 1 1 C18 bmse000733 6 3 1 0.856 1 1 1 1 H37 bmse000733 6 3 1 0.856 1 1 1 1 H35 bmse000733 6 3 1 0.856 1 1 1 1 H36 bmse000733 6 3 2 140.892 1 1 1 1 C19 bmse000733 6 4 1 1.002 1 1 1 1 H30 bmse000733 6 4 1 1.002 1 1 1 1 H29 bmse000733 6 4 1 1.002 1 1 1 1 H31 bmse000733 6 4 2 48.859 1 1 1 1 C18 bmse000733 6 5 1 0.787 1 1 1 1 H33 bmse000733 6 5 1 0.787 1 1 1 1 H34 bmse000733 6 5 1 0.787 1 1 1 1 H32 bmse000733 6 5 2 44.714 1 1 1 1 C20 bmse000733 6 5 2 44.714 1 1 1 1 C15 bmse000733 6 stop_ save_