data_bmse001032 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001032 _Entry.Title 11_ketoetiocholanolone _Entry.Version_type update _Entry.Submission_date 2012-09-07 _Entry.Accession_date 2013-02-26 _Entry.Last_release_date 2013-03-06 _Entry.Original_release_date 2013-02-26 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1.1.31 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE001032 _Entry.BMRB_internal_directory_name 11_ketoetiocholanolone loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre F. ? bmse001032 2 Mark Anderson M. E. bmse001032 3 John Markley J. L. bmse001032 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Facility at Madison' NMRFAM bmse001032 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse001032 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 . . 2013-02-26 2012-09-07 original BMRB 'Original spectra from BMRB' bmse001032 2 . . 2013-03-06 2013-03-06 update BMRB 'Added PubChem SID 160963351 to database loop' bmse001032 3 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001032 4 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001032 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse001032 _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. bmse001032 1 2 T. Barrett T. ? bmse001032 1 3 D. Benson D. A. bmse001032 1 4 S. Bryant S. H. bmse001032 1 5 K. Canese K. ? bmse001032 1 6 V. Chetvenin V. ? bmse001032 1 7 D. Church D. M. bmse001032 1 8 M. DiCuccio M. ? bmse001032 1 9 R. Edgar R. ? bmse001032 1 10 S. Federhen S. ? bmse001032 1 11 L. Geer L. Y. bmse001032 1 12 W. Helmberg W. ? bmse001032 1 13 Y. Kapustin Y. ? bmse001032 1 14 D. Kenton D. L. bmse001032 1 15 O. Khovayko O. ? bmse001032 1 16 D. Lipman D. J. bmse001032 1 17 T. Madden T. L. bmse001032 1 18 D. Maglott D. R. bmse001032 1 19 J. Ostell J. ? bmse001032 1 20 K. Pruitt K. D. bmse001032 1 21 G. Schuler G. D. bmse001032 1 22 L. Schriml L. M. bmse001032 1 23 E. Sequeira E. ? bmse001032 1 24 S. Sherry S. T. bmse001032 1 25 K. Sirotkin K. ? bmse001032 1 26 A. Souvorov A. ? bmse001032 1 27 G. Starchenko G. ? bmse001032 1 28 T. Suzek T. O. bmse001032 1 29 R. Tatusov R. ? bmse001032 1 30 T. Tatusova T. A. bmse001032 1 31 L. Bagner L. ? bmse001032 1 32 E. Yaschenko E. ? bmse001032 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse001032 _Assembly.ID 1 _Assembly.Name 11-Ketoetiocholanolone _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 11-Ketoetiocholanolone 1 $11-Ketoetiocholanolone yes native no no bmse001032 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_11-Ketoetiocholanolone _Entity.Sf_category entity _Entity.Sf_framecode 11-Ketoetiocholanolone _Entity.Entry_ID bmse001032 _Entity.ID 1 _Entity.Name 11-Ketoetiocholanolone _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 bmse001032 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 bmse001032 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $11-Ketoetiocholanolone 'not applicable' bmse001032 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 bmse001032 _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 $11-Ketoetiocholanolone 'chemical synthesis' bmse001032 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 bmse001032 _Chem_comp.ID 1 _Chem_comp.Name 11-Ketoetiocholanolone _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse001021 _Chem_comp.InChI_code InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12-,13+,14+,17-,18+,19+/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C19 H28 O3' _Chem_comp.Formula_weight 304.42382 _Chem_comp.Formula_mono_iso_wt_nat 304.2038447651 _Chem_comp.Formula_mono_iso_wt_13C 323.2675866833 _Chem_comp.Formula_mono_iso_wt_15N 304.2038447651 _Chem_comp.Formula_mono_iso_wt_13C_15N 323.2675866833 _Chem_comp.Image_file_name bmse001032.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001032.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 11-Ketoetiocholanolone synonym bmse001032 1 '5beta-Androstane-11,17-dione, 3alpha-hydroxy- (8CI)' synonym bmse001032 1 3alpha-Hydroxy-5beta-androstane-11,17-dione synonym bmse001032 1 'Androstane-11,17-dione, 3-hydroxy-, (3alpha,5beta)- (9CI)' synonym bmse001032 1 'Ba 2684' synonym bmse001032 1 3alpha-Hydroxy-11,17-dioxo-5beta-androstane synonym bmse001032 1 11-Oxoaetiocholanolone synonym bmse001032 1 11-Oxoetiocholanolone synonym bmse001032 1 5beta-Androstan-3alpha-ol-11,17-dione synonym bmse001032 1 11-Ketoetiocholanolone synonym bmse001032 1 Etiocholanol-11-one synonym bmse001032 1 ZINC06067790 synonym bmse001032 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/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12-,13+,14+,17-,18+,19+/m1/s1 ; INCHI na na bmse001032 1 InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12-,13+,14+,17-,18+,19+/m1/s1 INCHI ALATIS 3.003 bmse001032 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 ; (3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione ; PUBCHEM_IUPAC_NAME bmse001032 1 ; (3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-quinone ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse001032 1 ; (3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione ; PUBCHEM_IUPAC_OPENEYE_NAME bmse001032 1 ; (3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione ; PUBCHEM_IUPAC_CAS_NAME bmse001032 1 ; (3R,5R,8S,9S,10S,13S,14S)-10,13-dimethyl-3-oxidanyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse001032 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4=O)C)O bmse001032 1 isomeric C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4=O)C)O bmse001032 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 O21 O 5.3307 1.4215 1 bmse001032 1 O20 O 2.5357 -2.1309 2 bmse001032 1 O22 O 9.1857 2.1767 3 bmse001032 1 C18 C 5.2868 -0.5854 4 bmse001032 1 C13 C 7.0628 -0.5785 5 bmse001032 1 C17 C 6.1968 -0.0785 6 bmse001032 1 C14 C 7.9288 -0.0785 7 bmse001032 1 C11 C 5.2787 -1.6270 8 bmse001032 1 C19 C 7.9288 0.9215 9 bmse001032 1 C4 C 7.0789 -1.6200 10 bmse001032 1 C3 C 6.1808 -2.1478 11 bmse001032 1 C8 C 4.3599 -0.0213 12 bmse001032 1 C10 C 7.0628 1.4215 13 bmse001032 1 C15 C 6.1968 0.9215 14 bmse001032 1 C5 C 8.8750 -0.3833 15 bmse001032 1 C9 C 4.3433 -2.1767 16 bmse001032 1 C1 C 5.2945 0.4146 17 bmse001032 1 C7 C 3.4120 -0.5493 18 bmse001032 1 C16 C 8.8750 1.2262 19 bmse001032 1 C12 C 3.4037 -1.6342 20 bmse001032 1 C6 C 9.4586 0.4215 21 bmse001032 1 C2 C 7.9288 1.9215 22 bmse001032 1 H47 H 7.8022 -0.9979 23 bmse001032 1 H49 H 6.9329 0.3465 24 bmse001032 1 H48 H 8.0188 -0.9238 25 bmse001032 1 H45 H 5.2820 -2.4770 26 bmse001032 1 H31 H 7.2969 -2.2004 27 bmse001032 1 H32 H 7.6880 -1.5046 28 bmse001032 1 H29 H 5.7835 -2.6238 29 bmse001032 1 H30 H 6.5818 -2.6207 30 bmse001032 1 H39 H 4.7681 0.4454 31 bmse001032 1 H40 H 3.9700 0.4607 32 bmse001032 1 H43 H 7.4613 1.8964 33 bmse001032 1 H44 H 6.6643 1.8964 34 bmse001032 1 H33 H 8.6240 -0.9502 35 bmse001032 1 H34 H 9.4124 -0.6925 36 bmse001032 1 H41 H 3.9460 -2.6527 37 bmse001032 1 H42 H 4.7443 -2.6496 38 bmse001032 1 H25 H 5.9145 0.4098 39 bmse001032 1 H23 H 5.2993 1.0346 40 bmse001032 1 H24 H 4.6745 0.4194 41 bmse001032 1 H37 H 3.2075 0.0360 42 bmse001032 1 H38 H 2.8004 -0.6506 43 bmse001032 1 H46 H 2.8686 -1.3211 44 bmse001032 1 H35 H 9.9195 0.0067 45 bmse001032 1 H36 H 9.9195 0.8362 46 bmse001032 1 H26 H 8.5488 1.9215 47 bmse001032 1 H27 H 7.9288 2.5415 48 bmse001032 1 H28 H 7.3088 1.9215 49 bmse001032 1 H50 H 2.0000 -1.8188 50 bmse001032 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O21 O1 BMRB bmse001032 1 O20 O2 BMRB bmse001032 1 O22 O3 BMRB bmse001032 1 C18 C4 BMRB bmse001032 1 C13 C5 BMRB bmse001032 1 C17 C6 BMRB bmse001032 1 C14 C7 BMRB bmse001032 1 C11 C8 BMRB bmse001032 1 C19 C9 BMRB bmse001032 1 C4 C10 BMRB bmse001032 1 C3 C11 BMRB bmse001032 1 C8 C12 BMRB bmse001032 1 C10 C13 BMRB bmse001032 1 C15 C14 BMRB bmse001032 1 C5 C15 BMRB bmse001032 1 C9 C16 BMRB bmse001032 1 C1 C17 BMRB bmse001032 1 C7 C18 BMRB bmse001032 1 C16 C19 BMRB bmse001032 1 C12 C20 BMRB bmse001032 1 C6 C21 BMRB bmse001032 1 C2 C22 BMRB bmse001032 1 H47 H23 BMRB bmse001032 1 H49 H24 BMRB bmse001032 1 H48 H25 BMRB bmse001032 1 H45 H26 BMRB bmse001032 1 H31 H27 BMRB bmse001032 1 H32 H28 BMRB bmse001032 1 H29 H29 BMRB bmse001032 1 H30 H30 BMRB bmse001032 1 H39 H31 BMRB bmse001032 1 H40 H32 BMRB bmse001032 1 H43 H33 BMRB bmse001032 1 H44 H34 BMRB bmse001032 1 H33 H35 BMRB bmse001032 1 H34 H36 BMRB bmse001032 1 H41 H37 BMRB bmse001032 1 H42 H38 BMRB bmse001032 1 H25 H39 BMRB bmse001032 1 H23 H40 BMRB bmse001032 1 H24 H41 BMRB bmse001032 1 H37 H42 BMRB bmse001032 1 H38 H43 BMRB bmse001032 1 H46 H44 BMRB bmse001032 1 H35 H45 BMRB bmse001032 1 H36 H46 BMRB bmse001032 1 H26 H47 BMRB bmse001032 1 H27 H48 BMRB bmse001032 1 H28 H49 BMRB bmse001032 1 H50 H50 BMRB bmse001032 1 O21 O21 ALATIS bmse001032 1 O20 O20 ALATIS bmse001032 1 O22 O22 ALATIS bmse001032 1 C18 C18 ALATIS bmse001032 1 C13 C13 ALATIS bmse001032 1 C17 C17 ALATIS bmse001032 1 C14 C14 ALATIS bmse001032 1 C11 C11 ALATIS bmse001032 1 C19 C19 ALATIS bmse001032 1 C4 C4 ALATIS bmse001032 1 C3 C3 ALATIS bmse001032 1 C8 C8 ALATIS bmse001032 1 C10 C10 ALATIS bmse001032 1 C15 C15 ALATIS bmse001032 1 C5 C5 ALATIS bmse001032 1 C9 C9 ALATIS bmse001032 1 C1 C1 ALATIS bmse001032 1 C7 C7 ALATIS bmse001032 1 C16 C16 ALATIS bmse001032 1 C12 C12 ALATIS bmse001032 1 C6 C6 ALATIS bmse001032 1 C2 C2 ALATIS bmse001032 1 H47 H47 ALATIS bmse001032 1 H49 H49 ALATIS bmse001032 1 H48 H48 ALATIS bmse001032 1 H45 H45 ALATIS bmse001032 1 H31 H31 ALATIS bmse001032 1 H32 H32 ALATIS bmse001032 1 H29 H29 ALATIS bmse001032 1 H30 H30 ALATIS bmse001032 1 H39 H39 ALATIS bmse001032 1 H40 H40 ALATIS bmse001032 1 H43 H43 ALATIS bmse001032 1 H44 H44 ALATIS bmse001032 1 H33 H33 ALATIS bmse001032 1 H34 H34 ALATIS bmse001032 1 H41 H41 ALATIS bmse001032 1 H42 H42 ALATIS bmse001032 1 H25 H25 ALATIS bmse001032 1 H23 H23 ALATIS bmse001032 1 H24 H24 ALATIS bmse001032 1 H37 H37 ALATIS bmse001032 1 H38 H38 ALATIS bmse001032 1 H46 H46 ALATIS bmse001032 1 H35 H35 ALATIS bmse001032 1 H36 H36 ALATIS bmse001032 1 H26 H26 ALATIS bmse001032 1 H27 H27 ALATIS bmse001032 1 H28 H28 ALATIS bmse001032 1 H50 H50 ALATIS bmse001032 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 DOUB O21 C15 bmse001032 1 2 covalent SING C12 O20 bmse001032 1 3 covalent SING O20 H50 bmse001032 1 4 covalent DOUB O22 C16 bmse001032 1 5 covalent SING C18 C17 bmse001032 1 6 covalent SING C18 C11 bmse001032 1 7 covalent SING C18 C8 bmse001032 1 8 covalent SING C18 C1 bmse001032 1 9 covalent SING C13 C17 bmse001032 1 10 covalent SING C13 C14 bmse001032 1 11 covalent SING C13 C4 bmse001032 1 12 covalent SING C13 H47 bmse001032 1 13 covalent SING C17 C15 bmse001032 1 14 covalent SING C17 H49 bmse001032 1 15 covalent SING C14 C19 bmse001032 1 16 covalent SING C14 C5 bmse001032 1 17 covalent SING C14 H48 bmse001032 1 18 covalent SING C11 C3 bmse001032 1 19 covalent SING C11 C9 bmse001032 1 20 covalent SING C11 H45 bmse001032 1 21 covalent SING C19 C10 bmse001032 1 22 covalent SING C19 C16 bmse001032 1 23 covalent SING C19 C2 bmse001032 1 24 covalent SING C4 C3 bmse001032 1 25 covalent SING C4 H31 bmse001032 1 26 covalent SING C4 H32 bmse001032 1 27 covalent SING C3 H29 bmse001032 1 28 covalent SING C3 H30 bmse001032 1 29 covalent SING C8 C7 bmse001032 1 30 covalent SING C8 H39 bmse001032 1 31 covalent SING C8 H40 bmse001032 1 32 covalent SING C10 C15 bmse001032 1 33 covalent SING C10 H43 bmse001032 1 34 covalent SING C10 H44 bmse001032 1 35 covalent SING C5 C6 bmse001032 1 36 covalent SING C5 H33 bmse001032 1 37 covalent SING C5 H34 bmse001032 1 38 covalent SING C9 C12 bmse001032 1 39 covalent SING C9 H41 bmse001032 1 40 covalent SING C9 H42 bmse001032 1 41 covalent SING C1 H25 bmse001032 1 42 covalent SING C1 H23 bmse001032 1 43 covalent SING C1 H24 bmse001032 1 44 covalent SING C7 C12 bmse001032 1 45 covalent SING C7 H37 bmse001032 1 46 covalent SING C7 H38 bmse001032 1 47 covalent SING C16 C6 bmse001032 1 48 covalent SING C12 H46 bmse001032 1 49 covalent SING C6 H35 bmse001032 1 50 covalent SING C6 H36 bmse001032 1 51 covalent SING C2 H26 bmse001032 1 52 covalent SING C2 H27 bmse001032 1 53 covalent SING C2 H28 bmse001032 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 160963351 sid 11-Ketoetiocholanolone 'matching entry' bmse001032 1 yes PubChem 101850 cid 11-Ketoetiocholanolone 'matching entry' bmse001032 1 yes CAS 739-27-5 ? 11-Ketoetiocholanolone 'matching entry' bmse001032 1 yes MMCD cq_16222 ? 11-Ketoetiocholanolone 'matching entry' bmse001032 1 yes 'MDL number' MFCD00067593 ? 11-Ketoetiocholanolone 'matching entry' bmse001032 1 yes KEGG C14552 ? 11-Ketoetiocholanolone 'matching entry' bmse001032 1 no PubChem 121391131 sid 11-Ketoetiocholanolone 'matching entry' bmse001032 1 no PubChem 44431828 sid 11-Ketoetiocholanolone 'matching entry' bmse001032 1 no PubChem 135059150 sid 11-Ketoetiocholanolone 'matching entry' bmse001032 1 no 'CAS Registry' 739-27-5 'registry number' 11-Ketoetiocholanolone 'matching entry' bmse001032 1 no ChemSpider 92021 ? 11-Ketoetiocholanolone 'matching entry' bmse001032 1 no ZINC ZINC06067790 ? 11-Ketoetiocholanolone 'matching entry' bmse001032 1 no ChemIDplus 0000739275 ? 11-Ketoetiocholanolone 'matching entry' bmse001032 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 bmse001032 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001032 _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.Entry_ID _Sample_component.Sample_ID 1 11-Ketoetiocholanolone 'natural abundance' 1 $11-Ketoetiocholanolone Solute 100 mM sigma 11-Ketoetiocholanolone bmse001032 1 2 DMSO ? ? ? Solvent 100 % ? ? bmse001032 1 3 TMS ? ? ? Reference 0.05 mM ? ? bmse001032 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 bmse001032 _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 bmse001032 1 temperature 298 K bmse001032 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse001032 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse001032 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse001032 1 Processing bmse001032 1 'Data analysis' bmse001032 1 'Peak picking' bmse001032 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_600 _NMR_spectrometer.Entry_ID bmse001032 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse001032 _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_600 bmse001032 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse001032 1 3 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse001032 1 4 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse001032 1 5 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse001032 1 6 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse001032 1 7 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse001032 1 8 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse001032 1 9 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse001032 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' bmse001032 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse001032 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse001032 1 1 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse001032 1 1 03.png image/png nmr/set01/spectra/1H 'Spectral image' bmse001032 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse001032 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse001032 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse001032 1 3 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse001032 1 3 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse001032 1 3 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse001032 1 4 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse001032 1 4 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse001032 1 4 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse001032 1 5 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse001032 1 5 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse001032 1 5 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse001032 1 6 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse001032 1 6 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse001032 1 6 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse001032 1 7 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse001032 1 7 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse001032 1 7 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse001032 1 8 1H_13C_HMQC text/directory nmr/set01/ 'NMR experiment directory' bmse001032 1 8 00.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse001032 1 8 01.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse001032 1 9 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse001032 1 9 00.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse001032 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 bmse001032 _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 bmse001032 1 C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse001032 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 bmse001032 _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' 9615.38461538462 bmse001032 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 bmse001032 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001032 1 2 bmse001032 1 3 bmse001032 1 4 bmse001032 1 5 bmse001032 1 6 bmse001032 1 7 bmse001032 1 8 bmse001032 1 9 bmse001032 1 10 bmse001032 1 11 bmse001032 1 12 bmse001032 1 13 bmse001032 1 14 bmse001032 1 15 bmse001032 1 16 bmse001032 1 17 bmse001032 1 18 bmse001032 1 19 bmse001032 1 20 bmse001032 1 21 bmse001032 1 22 bmse001032 1 23 bmse001032 1 24 bmse001032 1 25 bmse001032 1 26 bmse001032 1 27 bmse001032 1 28 bmse001032 1 29 bmse001032 1 30 bmse001032 1 31 bmse001032 1 32 bmse001032 1 33 bmse001032 1 34 bmse001032 1 35 bmse001032 1 36 bmse001032 1 37 bmse001032 1 38 bmse001032 1 39 bmse001032 1 40 bmse001032 1 41 bmse001032 1 42 bmse001032 1 43 bmse001032 1 44 bmse001032 1 45 bmse001032 1 46 bmse001032 1 47 bmse001032 1 48 bmse001032 1 49 bmse001032 1 50 bmse001032 1 51 bmse001032 1 52 bmse001032 1 53 bmse001032 1 54 bmse001032 1 55 bmse001032 1 56 bmse001032 1 57 bmse001032 1 58 bmse001032 1 59 bmse001032 1 60 bmse001032 1 61 bmse001032 1 62 bmse001032 1 63 bmse001032 1 64 bmse001032 1 65 bmse001032 1 66 bmse001032 1 67 bmse001032 1 68 bmse001032 1 69 bmse001032 1 70 bmse001032 1 71 bmse001032 1 72 bmse001032 1 73 bmse001032 1 74 bmse001032 1 75 bmse001032 1 76 bmse001032 1 77 bmse001032 1 78 bmse001032 1 79 bmse001032 1 80 bmse001032 1 81 bmse001032 1 82 bmse001032 1 83 bmse001032 1 84 bmse001032 1 85 bmse001032 1 86 bmse001032 1 87 bmse001032 1 88 bmse001032 1 89 bmse001032 1 90 bmse001032 1 91 bmse001032 1 92 bmse001032 1 93 bmse001032 1 94 bmse001032 1 95 bmse001032 1 96 bmse001032 1 97 bmse001032 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 1.16 Height bmse001032 1 2 1.12 Height bmse001032 1 3 1.27 Height bmse001032 1 4 2.44 Height bmse001032 1 5 1.23 Height bmse001032 1 6 0.50 Height bmse001032 1 7 0.65 Height bmse001032 1 8 1.47 Height bmse001032 1 9 1.54 Height bmse001032 1 10 1.59 Height bmse001032 1 11 1.44 Height bmse001032 1 12 0.66 Height bmse001032 1 13 0.50 Height bmse001032 1 14 1.18 Height bmse001032 1 15 1.30 Height bmse001032 1 16 1.18 Height bmse001032 1 17 1.22 Height bmse001032 1 18 0.63 Height bmse001032 1 19 0.83 Height bmse001032 1 20 0.79 Height bmse001032 1 21 0.81 Height bmse001032 1 22 0.56 Height bmse001032 1 23 0.68 Height bmse001032 1 24 0.66 Height bmse001032 1 25 0.73 Height bmse001032 1 26 0.42 Height bmse001032 1 27 0.44 Height bmse001032 1 28 0.74 Height bmse001032 1 29 0.40 Height bmse001032 1 30 0.35 Height bmse001032 1 31 0.85 Height bmse001032 1 32 0.65 Height bmse001032 1 33 0.70 Height bmse001032 1 34 0.36 Height bmse001032 1 35 0.28 Height bmse001032 1 36 0.37 Height bmse001032 1 37 0.50 Height bmse001032 1 38 0.58 Height bmse001032 1 39 0.41 Height bmse001032 1 40 0.41 Height bmse001032 1 41 1.82 Height bmse001032 1 42 1.70 Height bmse001032 1 43 0.33 Height bmse001032 1 44 0.36 Height bmse001032 1 45 0.39 Height bmse001032 1 46 0.48 Height bmse001032 1 47 0.41 Height bmse001032 1 48 0.40 Height bmse001032 1 49 0.27 Height bmse001032 1 50 0.18 Height bmse001032 1 51 0.21 Height bmse001032 1 52 0.60 Height bmse001032 1 53 0.77 Height bmse001032 1 54 0.37 Height bmse001032 1 55 0.78 Height bmse001032 1 56 0.85 Height bmse001032 1 57 0.52 Height bmse001032 1 58 0.42 Height bmse001032 1 59 0.34 Height bmse001032 1 60 0.18 Height bmse001032 1 61 0.43 Height bmse001032 1 62 0.44 Height bmse001032 1 63 0.75 Height bmse001032 1 64 0.43 Height bmse001032 1 65 0.78 Height bmse001032 1 66 0.52 Height bmse001032 1 67 0.98 Height bmse001032 1 68 1.04 Height bmse001032 1 69 0.73 Height bmse001032 1 70 0.46 Height bmse001032 1 71 0.16 Height bmse001032 1 72 0.43 Height bmse001032 1 73 0.50 Height bmse001032 1 74 0.19 Height bmse001032 1 75 0.89 Height bmse001032 1 76 0.77 Height bmse001032 1 77 0.15 Height bmse001032 1 78 0.15 Height bmse001032 1 79 1.20 Height bmse001032 1 80 1.10 Height bmse001032 1 81 0.19 Height bmse001032 1 82 0.19 Height bmse001032 1 83 0.52 Height bmse001032 1 84 0.51 Height bmse001032 1 85 0.22 Height bmse001032 1 86 0.20 Height bmse001032 1 87 10.38 Height bmse001032 1 88 4.30 Height bmse001032 1 89 8.06 Height bmse001032 1 90 4.11 Height bmse001032 1 91 0.40 Height bmse001032 1 92 0.45 Height bmse001032 1 93 0.74 Height bmse001032 1 94 0.74 Height bmse001032 1 95 0.37 Height bmse001032 1 96 0.32 Height bmse001032 1 97 8.82 Height bmse001032 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 4.5312 bmse001032 1 2 1 4.5251 bmse001032 1 3 1 4.3938 bmse001032 1 4 1 4.3854 bmse001032 1 5 1 4.3770 bmse001032 1 6 1 3.4624 bmse001032 1 7 1 3.4539 bmse001032 1 8 1 3.4508 bmse001032 1 9 1 3.4424 bmse001032 1 10 1 3.4392 bmse001032 1 11 1 3.4308 bmse001032 1 12 1 3.4276 bmse001032 1 13 1 3.4192 bmse001032 1 14 1 2.5820 bmse001032 1 15 1 2.5633 bmse001032 1 16 1 2.5542 bmse001032 1 17 1 2.5338 bmse001032 1 18 1 2.5083 bmse001032 1 19 1 2.5055 bmse001032 1 20 1 2.5023 bmse001032 1 21 1 2.4997 bmse001032 1 22 1 2.4848 bmse001032 1 23 1 2.4671 bmse001032 1 24 1 2.4526 bmse001032 1 25 1 2.3880 bmse001032 1 26 1 2.3825 bmse001032 1 27 1 2.3700 bmse001032 1 28 1 2.3646 bmse001032 1 29 1 2.3594 bmse001032 1 30 1 2.2228 bmse001032 1 31 1 2.2076 bmse001032 1 32 1 2.1919 bmse001032 1 33 1 2.1754 bmse001032 1 34 1 2.1603 bmse001032 1 35 1 2.1278 bmse001032 1 36 1 2.1177 bmse001032 1 37 1 2.1073 bmse001032 1 38 1 2.0991 bmse001032 1 39 1 2.0887 bmse001032 1 40 1 2.0788 bmse001032 1 41 1 2.0503 bmse001032 1 42 1 2.0300 bmse001032 1 43 1 1.9953 bmse001032 1 44 1 1.9843 bmse001032 1 45 1 1.9808 bmse001032 1 46 1 1.9743 bmse001032 1 47 1 1.9638 bmse001032 1 48 1 1.9609 bmse001032 1 49 1 1.9503 bmse001032 1 50 1 1.8616 bmse001032 1 51 1 1.8550 bmse001032 1 52 1 1.8426 bmse001032 1 53 1 1.8366 bmse001032 1 54 1 1.8295 bmse001032 1 55 1 1.8230 bmse001032 1 56 1 1.8163 bmse001032 1 57 1 1.8058 bmse001032 1 58 1 1.7986 bmse001032 1 59 1 1.7910 bmse001032 1 60 1 1.7841 bmse001032 1 61 1 1.6263 bmse001032 1 62 1 1.6222 bmse001032 1 63 1 1.6017 bmse001032 1 64 1 1.5926 bmse001032 1 65 1 1.5802 bmse001032 1 66 1 1.5715 bmse001032 1 67 1 1.5615 bmse001032 1 68 1 1.5564 bmse001032 1 69 1 1.5405 bmse001032 1 70 1 1.5355 bmse001032 1 71 1 1.5200 bmse001032 1 72 1 1.4683 bmse001032 1 73 1 1.4483 bmse001032 1 74 1 1.3991 bmse001032 1 75 1 1.3775 bmse001032 1 76 1 1.3568 bmse001032 1 77 1 1.3340 bmse001032 1 78 1 1.3284 bmse001032 1 79 1 1.2426 bmse001032 1 80 1 1.2218 bmse001032 1 81 1 1.1710 bmse001032 1 82 1 1.1661 bmse001032 1 83 1 1.1476 bmse001032 1 84 1 1.1262 bmse001032 1 85 1 1.1077 bmse001032 1 86 1 1.1028 bmse001032 1 87 1 1.0776 bmse001032 1 88 1 1.0677 bmse001032 1 89 1 1.0560 bmse001032 1 90 1 1.0444 bmse001032 1 91 1 0.9277 bmse001032 1 92 1 0.9223 bmse001032 1 93 1 0.9043 bmse001032 1 94 1 0.8987 bmse001032 1 95 1 0.8807 bmse001032 1 96 1 0.8752 bmse001032 1 97 1 0.6739 bmse001032 1 stop_ save_