data_bmse001021 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001021 _Entry.Title 11_ketoetiocholanolone _Entry.Version_type original _Entry.Submission_date 2013-01-14 _Entry.Accession_date 2013-01-14 _Entry.Last_release_date 2013-01-14 _Entry.Original_release_date 2013-01-14 _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.Details ? _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.Family_title _Entry_author.Entry_ID 1 Francisca Jofre ? ? ? bmse001021 2 Mark Anderson ? E. ? bmse001021 3 John Markley ? L. ? bmse001021 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 bmse001021 2 metabolomics "Biological Magnetic Resonance Bank" BMRB bmse001021 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2013-01-14 2013-01-14 original BMRB "Original spectra from BMRB" bmse001021 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse001021 _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 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. ? bmse001021 1 2 T. Barrett T. ? ? bmse001021 1 3 D. Benson D. A. ? bmse001021 1 4 S. Bryant S. H. ? bmse001021 1 5 K. Canese K. ? ? bmse001021 1 6 V. Chetvenin V. ? ? bmse001021 1 7 D. Church D. M. ? bmse001021 1 8 M. DiCuccio M. ? ? bmse001021 1 9 R. Edgar R. ? ? bmse001021 1 10 S. Federhen S. ? ? bmse001021 1 11 L. Geer L. Y. ? bmse001021 1 12 W. Helmberg W. ? ? bmse001021 1 13 Y. Kapustin Y. ? ? bmse001021 1 14 D. Kenton D. L. ? bmse001021 1 15 O. Khovayko O. ? ? bmse001021 1 16 D. Lipman D. J. ? bmse001021 1 17 T. Madden T. L. ? bmse001021 1 18 D. Maglott D. R. ? bmse001021 1 19 J. Ostell J. ? ? bmse001021 1 20 K. Pruitt K. D. ? bmse001021 1 21 G. Schuler G. D. ? bmse001021 1 22 L. Schriml L. M. ? bmse001021 1 23 E. Sequeira E. ? ? bmse001021 1 24 S. Sherry S. T. ? bmse001021 1 25 K. Sirotkin K. ? ? bmse001021 1 26 A. Souvorov A. ? ? bmse001021 1 27 G. Starchenko G. ? ? bmse001021 1 28 T. Suzek T. O. ? bmse001021 1 29 R. Tatusov R. ? ? bmse001021 1 30 T. Tatusova T. A. ? bmse001021 1 31 L. Bagner L. ? ? bmse001021 1 32 E. Yaschenko E. ? ? bmse001021 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse001021 _Assembly.ID 1 _Assembly.Name 11-Ketoetiocholanolone _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _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.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 11-Ketoetiocholanolone 1 $11-Ketoetiocholanolone yes native no no ? ? ? bmse001021 1 stop_ save_ save_11-Ketoetiocholanolone _Entity.Sf_category entity _Entity.Sf_framecode 11-Ketoetiocholanolone _Entity.Entry_ID bmse001021 _Entity.ID 1 _Entity.BMRB_code ? _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 bmse001021 1 stop_ save_ 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 bmse001021 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _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.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $11-Ketoetiocholanolone . . . . "not applicable" . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse001021 1 stop_ save_ 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 bmse001021 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $11-Ketoetiocholanolone . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse001021 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse001021 _Chem_comp.ID 1 _Chem_comp.Name 11-Ketoetiocholanolone _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse001021 _Chem_comp.PDB_code ? _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.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _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 standards/11_ketoetiocholanolone/lit/101850.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/11_ketoetiocholanolone/lit/101850.mol _Chem_comp.Struct_file_format MDL _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? 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 bmse001021 1 "5beta-Androstane-11,17-dione, 3alpha-hydroxy- (8CI)" synonym bmse001021 1 3alpha-Hydroxy-5beta-androstane-11,17-dione synonym bmse001021 1 "Androstane-11,17-dione, 3-hydroxy-, (3alpha,5beta)- (9CI)" synonym bmse001021 1 "Ba 2684" synonym bmse001021 1 3alpha-Hydroxy-11,17-dioxo-5beta-androstane synonym bmse001021 1 11-Oxoaetiocholanolone synonym bmse001021 1 11-Oxoetiocholanolone synonym bmse001021 1 5beta-Androstan-3alpha-ol-11,17-dione synonym bmse001021 1 11-Ketoetiocholanolone synonym bmse001021 1 Etiocholanol-11-one synonym bmse001021 1 ZINC06067790 synonym bmse001021 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 bmse001021 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 bmse001021 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 bmse001021 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 bmse001021 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 bmse001021 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 bmse001021 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 bmse001021 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O1 O ? ? ? ? 5.3307 1.4215 bmse001021 1 O2 O ? ? ? ? 2.5357 -2.1309 bmse001021 1 O3 O ? ? ? ? 9.1857 2.1767 bmse001021 1 C4 C ? ? ? ? 5.2868 -0.5854 bmse001021 1 C5 C ? ? ? ? 7.0628 -0.5785 bmse001021 1 C6 C ? ? ? ? 6.1968 -0.0785 bmse001021 1 C7 C ? ? ? ? 7.9288 -0.0785 bmse001021 1 C8 C ? ? ? ? 5.2787 -1.6270 bmse001021 1 C9 C ? ? ? ? 7.9288 0.9215 bmse001021 1 C10 C ? ? ? ? 7.0789 -1.6200 bmse001021 1 C11 C ? ? ? ? 6.1808 -2.1478 bmse001021 1 C12 C ? ? ? ? 4.3599 -0.0213 bmse001021 1 C13 C ? ? ? ? 7.0628 1.4215 bmse001021 1 C14 C ? ? ? ? 6.1968 0.9215 bmse001021 1 C15 C ? ? ? ? 8.8750 -0.3833 bmse001021 1 C16 C ? ? ? ? 4.3433 -2.1767 bmse001021 1 C17 C ? ? ? ? 5.2945 0.4146 bmse001021 1 C18 C ? ? ? ? 3.4120 -0.5493 bmse001021 1 C19 C ? ? ? ? 8.8750 1.2262 bmse001021 1 C20 C ? ? ? ? 3.4037 -1.6342 bmse001021 1 C21 C ? ? ? ? 9.4586 0.4215 bmse001021 1 C22 C ? ? ? ? 7.9288 1.9215 bmse001021 1 H23 H ? ? ? ? 7.8022 -0.9979 bmse001021 1 H24 H ? ? ? ? 6.9329 0.3465 bmse001021 1 H25 H ? ? ? ? 8.0188 -0.9238 bmse001021 1 H26 H ? ? ? ? 5.2820 -2.4770 bmse001021 1 H27 H ? ? ? ? 7.2969 -2.2004 bmse001021 1 H28 H ? ? ? ? 7.6880 -1.5046 bmse001021 1 H29 H ? ? ? ? 5.7835 -2.6238 bmse001021 1 H30 H ? ? ? ? 6.5818 -2.6207 bmse001021 1 H31 H ? ? ? ? 4.7681 0.4454 bmse001021 1 H32 H ? ? ? ? 3.9700 0.4607 bmse001021 1 H33 H ? ? ? ? 7.4613 1.8964 bmse001021 1 H34 H ? ? ? ? 6.6643 1.8964 bmse001021 1 H35 H ? ? ? ? 8.6240 -0.9502 bmse001021 1 H36 H ? ? ? ? 9.4124 -0.6925 bmse001021 1 H37 H ? ? ? ? 3.9460 -2.6527 bmse001021 1 H38 H ? ? ? ? 4.7443 -2.6496 bmse001021 1 H39 H ? ? ? ? 5.9145 0.4098 bmse001021 1 H40 H ? ? ? ? 5.2993 1.0346 bmse001021 1 H41 H ? ? ? ? 4.6745 0.4194 bmse001021 1 H42 H ? ? ? ? 3.2075 0.0360 bmse001021 1 H43 H ? ? ? ? 2.8004 -0.6506 bmse001021 1 H44 H ? ? ? ? 2.8686 -1.3211 bmse001021 1 H45 H ? ? ? ? 9.9195 0.0067 bmse001021 1 H46 H ? ? ? ? 9.9195 0.8362 bmse001021 1 H47 H ? ? ? ? 8.5488 1.9215 bmse001021 1 H48 H ? ? ? ? 7.9288 2.5415 bmse001021 1 H49 H ? ? ? ? 7.3088 1.9215 bmse001021 1 H50 H ? ? ? ? 2.0000 -1.8188 bmse001021 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O1 O1 ? bmse001021 1 O2 O2 ? bmse001021 1 O3 O3 ? bmse001021 1 C4 C4 ? bmse001021 1 C5 C5 ? bmse001021 1 C6 C6 ? bmse001021 1 C7 C7 ? bmse001021 1 C8 C8 ? bmse001021 1 C9 C9 ? bmse001021 1 C10 C10 ? bmse001021 1 C11 C11 ? bmse001021 1 C12 C12 ? bmse001021 1 C13 C13 ? bmse001021 1 C14 C14 ? bmse001021 1 C15 C15 ? bmse001021 1 C16 C16 ? bmse001021 1 C17 C17 ? bmse001021 1 C18 C18 ? bmse001021 1 C19 C19 ? bmse001021 1 C20 C20 ? bmse001021 1 C21 C21 ? bmse001021 1 C22 C22 ? bmse001021 1 H23 H23 ? bmse001021 1 H24 H24 ? bmse001021 1 H25 H25 ? bmse001021 1 H26 H26 ? bmse001021 1 H27 H27 ? bmse001021 1 H28 H28 ? bmse001021 1 H29 H29 ? bmse001021 1 H30 H30 ? bmse001021 1 H31 H31 ? bmse001021 1 H32 H32 ? bmse001021 1 H33 H33 ? bmse001021 1 H34 H34 ? bmse001021 1 H35 H35 ? bmse001021 1 H36 H36 ? bmse001021 1 H37 H37 ? bmse001021 1 H38 H38 ? bmse001021 1 H39 H39 ? bmse001021 1 H40 H40 ? bmse001021 1 H41 H41 ? bmse001021 1 H42 H42 ? bmse001021 1 H43 H43 ? bmse001021 1 H44 H44 ? bmse001021 1 H45 H45 ? bmse001021 1 H46 H46 ? bmse001021 1 H47 H47 ? bmse001021 1 H48 H48 ? bmse001021 1 H49 H49 ? bmse001021 1 H50 H50 ? bmse001021 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent DOUB O1 C14 ? bmse001021 1 2 covalent SING C20 O2 ? bmse001021 1 3 covalent SING O2 H50 ? bmse001021 1 4 covalent DOUB O3 C19 ? bmse001021 1 5 covalent SING C4 C6 ? bmse001021 1 6 covalent SING C4 C8 ? bmse001021 1 7 covalent SING C4 C12 ? bmse001021 1 8 covalent SING C4 C17 ? bmse001021 1 9 covalent SING C5 C6 ? bmse001021 1 10 covalent SING C5 C7 ? bmse001021 1 11 covalent SING C5 C10 ? bmse001021 1 12 covalent SING C5 H23 ? bmse001021 1 13 covalent SING C6 C14 ? bmse001021 1 14 covalent SING C6 H24 ? bmse001021 1 15 covalent SING C7 C9 ? bmse001021 1 16 covalent SING C7 C15 ? bmse001021 1 17 covalent SING C7 H25 ? bmse001021 1 18 covalent SING C8 C11 ? bmse001021 1 19 covalent SING C8 C16 ? bmse001021 1 20 covalent SING C8 H26 ? bmse001021 1 21 covalent SING C9 C13 ? bmse001021 1 22 covalent SING C9 C19 ? bmse001021 1 23 covalent SING C9 C22 ? bmse001021 1 24 covalent SING C10 C11 ? bmse001021 1 25 covalent SING C10 H27 ? bmse001021 1 26 covalent SING C10 H28 ? bmse001021 1 27 covalent SING C11 H29 ? bmse001021 1 28 covalent SING C11 H30 ? bmse001021 1 29 covalent SING C12 C18 ? bmse001021 1 30 covalent SING C12 H31 ? bmse001021 1 31 covalent SING C12 H32 ? bmse001021 1 32 covalent SING C13 C14 ? bmse001021 1 33 covalent SING C13 H33 ? bmse001021 1 34 covalent SING C13 H34 ? bmse001021 1 35 covalent SING C15 C21 ? bmse001021 1 36 covalent SING C15 H35 ? bmse001021 1 37 covalent SING C15 H36 ? bmse001021 1 38 covalent SING C16 C20 ? bmse001021 1 39 covalent SING C16 H37 ? bmse001021 1 40 covalent SING C16 H38 ? bmse001021 1 41 covalent SING C17 H39 ? bmse001021 1 42 covalent SING C17 H40 ? bmse001021 1 43 covalent SING C17 H41 ? bmse001021 1 44 covalent SING C18 C20 ? bmse001021 1 45 covalent SING C18 H42 ? bmse001021 1 46 covalent SING C18 H43 ? bmse001021 1 47 covalent SING C19 C21 ? bmse001021 1 48 covalent SING C20 H44 ? bmse001021 1 49 covalent SING C21 H45 ? bmse001021 1 50 covalent SING C21 H46 ? bmse001021 1 51 covalent SING C22 H47 ? bmse001021 1 52 covalent SING C22 H48 ? bmse001021 1 53 covalent SING C22 H49 ? bmse001021 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_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID yes PubChem 101850 cid ? 11-Ketoetiocholanolone ? "matching entry" ? bmse001021 1 yes CAS 739-27-5 ? ? 11-Ketoetiocholanolone ? "matching entry" ? bmse001021 1 yes MMCD cq_16222 ? ? 11-Ketoetiocholanolone ? "matching entry" ? bmse001021 1 yes "MDL number" MFCD00067593 ? ? 11-Ketoetiocholanolone ? "matching entry" ? bmse001021 1 yes KEGG C14552 ? ? 11-Ketoetiocholanolone ? "matching entry" ? bmse001021 1 no PubChem 121391131 sid ? 11-Ketoetiocholanolone ? "matching entry" ? bmse001021 1 no PubChem 44431828 sid ? 11-Ketoetiocholanolone ? "matching entry" ? bmse001021 1 no PubChem 135059150 sid ? 11-Ketoetiocholanolone ? "matching entry" ? bmse001021 1 no "CAS Registry" 739-27-5 "registry number" ? 11-Ketoetiocholanolone ? "matching entry" ? bmse001021 1 no ChemSpider 92021 ? ? 11-Ketoetiocholanolone ? "matching entry" ? bmse001021 1 no ZINC ZINC06067790 ? ? 11-Ketoetiocholanolone ? "matching entry" ? bmse001021 1 no ChemIDplus 0000739275 ? ? 11-Ketoetiocholanolone ? "matching entry" ? bmse001021 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 bmse001021 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001021 _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.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 11-Ketoetiocholanolone "natural abundance" 1 $11-Ketoetiocholanolone ? Solute 100 ? ? mM ? sigma 11-Ketoetiocholanolone ? bmse001021 1 2 DMSO ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse001021 1 3 TMS ? ? ? ? Reference 0.05 ? ? mM ? ? ? ? bmse001021 1 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse001021 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a ? pH bmse001021 1 temperature 298 ? K bmse001021 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse001021 _Software.ID 1 _Software.Name TopSpin _Software.Version 3.0 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse001021 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse001021 1 Processing bmse001021 1 "Data analysis" bmse001021 1 "Peak picking" bmse001021 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse001021 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse001021 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _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.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse001021 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse001021 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse001021 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse001021 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse001021 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse001021 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse001021 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse001021 1 9 "2D [1H,13C]-HMQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse001021 1 10 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse001021 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/11_ketoetiocholanolone/nmr/bmse001021/1H/ "Time-domain (raw spectral data)" ? bmse001021 1 1 standards/11_ketoetiocholanolone/nmr/bmse001021/spectra_png/1H/00.png "Spectral image" ? bmse001021 1 1 standards/11_ketoetiocholanolone/nmr/bmse001021/spectra_png/1H/01.png "Spectral image" ? bmse001021 1 1 standards/11_ketoetiocholanolone/nmr/bmse001021/spectra_png/1H/02.png "Spectral image" ? bmse001021 1 1 standards/11_ketoetiocholanolone/nmr/bmse001021/spectra_png/1H/03.png "Spectral image" ? bmse001021 1 1 standards/11_ketoetiocholanolone/nmr/bmse001021/spectra_png/1H/04.png "Spectral image" ? bmse001021 1 1 standards/11_ketoetiocholanolone/nmr/bmse001021/spectra_png/1H/05.png "Spectral image" ? bmse001021 1 2 standards/11_ketoetiocholanolone/nmr/bmse001021/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse001021 1 2 standards/11_ketoetiocholanolone/nmr/bmse001021/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse001021 1 2 standards/11_ketoetiocholanolone/nmr/bmse001021/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse001021 1 3 standards/11_ketoetiocholanolone/nmr/bmse001021/13C/ "Time-domain (raw spectral data)" ? bmse001021 1 3 standards/11_ketoetiocholanolone/nmr/bmse001021/spectra_png/13C/00.png "Spectral image" ? bmse001021 1 3 standards/11_ketoetiocholanolone/nmr/bmse001021/spectra_png/13C/01.png "Spectral image" ? bmse001021 1 4 standards/11_ketoetiocholanolone/nmr/bmse001021/DEPT_90/ "Time-domain (raw spectral data)" ? bmse001021 1 4 standards/11_ketoetiocholanolone/nmr/bmse001021/spectra_png/DEPT_90/00.png "Spectral image" ? bmse001021 1 4 standards/11_ketoetiocholanolone/nmr/bmse001021/spectra_png/DEPT_90/01.png "Spectral image" ? bmse001021 1 5 standards/11_ketoetiocholanolone/nmr/bmse001021/DEPT_135/ "Time-domain (raw spectral data)" ? bmse001021 1 5 standards/11_ketoetiocholanolone/nmr/bmse001021/spectra_png/DEPT_135/00.png "Spectral image" ? bmse001021 1 5 standards/11_ketoetiocholanolone/nmr/bmse001021/spectra_png/DEPT_135/01.png "Spectral image" ? bmse001021 1 6 standards/11_ketoetiocholanolone/nmr/bmse001021/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse001021 1 6 standards/11_ketoetiocholanolone/nmr/bmse001021/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse001021 1 6 standards/11_ketoetiocholanolone/nmr/bmse001021/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse001021 1 7 standards/11_ketoetiocholanolone/nmr/bmse001021/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse001021 1 7 standards/11_ketoetiocholanolone/nmr/bmse001021/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse001021 1 7 standards/11_ketoetiocholanolone/nmr/bmse001021/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse001021 1 8 standards/11_ketoetiocholanolone/nmr/bmse001021/HH_COSY/ "Time-domain (raw spectral data)" ? bmse001021 1 8 standards/11_ketoetiocholanolone/nmr/bmse001021/spectra_png/HH_COSY/00.png "Spectral image" ? bmse001021 1 8 standards/11_ketoetiocholanolone/nmr/bmse001021/spectra_png/HH_COSY/01.png "Spectral image" ? bmse001021 1 9 standards/11_ketoetiocholanolone/nmr/bmse001021/1H_13C_HMQC/ "Time-domain (raw spectral data)" ? bmse001021 1 9 standards/11_ketoetiocholanolone/nmr/bmse001021/spectra_png/1H_13C_HMQC/00.png "Spectral image" ? bmse001021 1 9 standards/11_ketoetiocholanolone/nmr/bmse001021/spectra_png/1H_13C_HMQC/01.png "Spectral image" ? bmse001021 1 10 standards/11_ketoetiocholanolone/nmr/bmse001021/1H_13C_HSQC_SW_small/ "Time-domain (raw spectral data)" ? bmse001021 1 10 standards/11_ketoetiocholanolone/nmr/bmse001021/spectra_png/1H_13C_HSQC_SW_small/00.png "Spectral image" ? bmse001021 1 10 standards/11_ketoetiocholanolone/nmr/bmse001021/spectra_png/1H_13C_HSQC_SW_small/01.png "Spectral image" ? bmse001021 1 stop_ save_ 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 bmse001021 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? 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.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse001021 1 C 13 TMS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse001021 1 stop_ save_ 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 bmse001021 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 8012.82051282051 ? ? bmse001021 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse001021 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse001021 1 2 ? ? bmse001021 1 3 ? ? bmse001021 1 4 ? ? bmse001021 1 5 ? ? bmse001021 1 6 ? ? bmse001021 1 7 ? ? bmse001021 1 8 ? ? bmse001021 1 9 ? ? bmse001021 1 10 ? ? bmse001021 1 11 ? ? bmse001021 1 12 ? ? bmse001021 1 13 ? ? bmse001021 1 14 ? ? bmse001021 1 15 ? ? bmse001021 1 16 ? ? bmse001021 1 17 ? ? bmse001021 1 18 ? ? bmse001021 1 19 ? ? bmse001021 1 20 ? ? bmse001021 1 21 ? ? bmse001021 1 22 ? ? bmse001021 1 23 ? ? bmse001021 1 24 ? ? bmse001021 1 25 ? ? bmse001021 1 26 ? ? bmse001021 1 27 ? ? bmse001021 1 28 ? ? bmse001021 1 29 ? ? bmse001021 1 30 ? ? bmse001021 1 31 ? ? bmse001021 1 32 ? ? bmse001021 1 33 ? ? bmse001021 1 34 ? ? bmse001021 1 35 ? ? bmse001021 1 36 ? ? bmse001021 1 37 ? ? bmse001021 1 38 ? ? bmse001021 1 39 ? ? bmse001021 1 40 ? ? bmse001021 1 41 ? ? bmse001021 1 42 ? ? bmse001021 1 43 ? ? bmse001021 1 44 ? ? bmse001021 1 45 ? ? bmse001021 1 46 ? ? bmse001021 1 47 ? ? bmse001021 1 48 ? ? bmse001021 1 49 ? ? bmse001021 1 50 ? ? bmse001021 1 51 ? ? bmse001021 1 52 ? ? bmse001021 1 53 ? ? bmse001021 1 54 ? ? bmse001021 1 55 ? ? bmse001021 1 56 ? ? bmse001021 1 57 ? ? bmse001021 1 58 ? ? bmse001021 1 59 ? ? bmse001021 1 60 ? ? bmse001021 1 61 ? ? bmse001021 1 62 ? ? bmse001021 1 63 ? ? bmse001021 1 64 ? ? bmse001021 1 65 ? ? bmse001021 1 66 ? ? bmse001021 1 67 ? ? bmse001021 1 68 ? ? bmse001021 1 69 ? ? bmse001021 1 70 ? ? bmse001021 1 71 ? ? bmse001021 1 72 ? ? bmse001021 1 73 ? ? bmse001021 1 74 ? ? bmse001021 1 75 ? ? bmse001021 1 76 ? ? bmse001021 1 77 ? ? bmse001021 1 78 ? ? bmse001021 1 79 ? ? bmse001021 1 80 ? ? bmse001021 1 81 ? ? bmse001021 1 82 ? ? bmse001021 1 83 ? ? bmse001021 1 84 ? ? bmse001021 1 85 ? ? bmse001021 1 86 ? ? bmse001021 1 87 ? ? bmse001021 1 88 ? ? bmse001021 1 89 ? ? bmse001021 1 90 ? ? bmse001021 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 1.60 ? Height bmse001021 1 2 1.58 ? Height bmse001021 1 3 0.25 ? Height bmse001021 1 4 0.29 ? Height bmse001021 1 5 0.30 ? Height bmse001021 1 6 0.56 ? Height bmse001021 1 7 0.56 ? Height bmse001021 1 8 0.30 ? Height bmse001021 1 9 0.31 ? Height bmse001021 1 10 0.30 ? Height bmse001021 1 11 2.10 ? Height bmse001021 1 12 1.39 ? Height bmse001021 1 13 1.81 ? Height bmse001021 1 14 1.45 ? Height bmse001021 1 15 0.64 ? Height bmse001021 1 16 0.80 ? Height bmse001021 1 17 0.77 ? Height bmse001021 1 18 0.38 ? Height bmse001021 1 19 0.83 ? Height bmse001021 1 20 0.44 ? Height bmse001021 1 21 0.45 ? Height bmse001021 1 22 0.86 ? Height bmse001021 1 23 0.41 ? Height bmse001021 1 24 0.43 ? Height bmse001021 1 25 1.14 ? Height bmse001021 1 26 0.76 ? Height bmse001021 1 27 0.90 ? Height bmse001021 1 28 0.45 ? Height bmse001021 1 29 0.32 ? Height bmse001021 1 30 0.42 ? Height bmse001021 1 31 0.52 ? Height bmse001021 1 32 0.64 ? Height bmse001021 1 33 0.47 ? Height bmse001021 1 34 0.52 ? Height bmse001021 1 35 2.58 ? Height bmse001021 1 36 2.39 ? Height bmse001021 1 37 0.35 ? Height bmse001021 1 38 0.34 ? Height bmse001021 1 39 0.37 ? Height bmse001021 1 40 0.48 ? Height bmse001021 1 41 0.41 ? Height bmse001021 1 42 0.40 ? Height bmse001021 1 43 0.28 ? Height bmse001021 1 44 0.19 ? Height bmse001021 1 45 0.22 ? Height bmse001021 1 46 0.68 ? Height bmse001021 1 47 0.69 ? Height bmse001021 1 48 0.84 ? Height bmse001021 1 49 1.14 ? Height bmse001021 1 50 0.43 ? Height bmse001021 1 51 0.34 ? Height bmse001021 1 52 0.36 ? Height bmse001021 1 53 0.17 ? Height bmse001021 1 54 0.42 ? Height bmse001021 1 55 0.43 ? Height bmse001021 1 56 0.61 ? Height bmse001021 1 57 0.77 ? Height bmse001021 1 58 1.13 ? Height bmse001021 1 59 0.55 ? Height bmse001021 1 60 0.98 ? Height bmse001021 1 61 1.50 ? Height bmse001021 1 62 0.35 ? Height bmse001021 1 63 0.61 ? Height bmse001021 1 64 0.58 ? Height bmse001021 1 65 0.18 ? Height bmse001021 1 66 0.40 ? Height bmse001021 1 67 0.48 ? Height bmse001021 1 68 0.19 ? Height bmse001021 1 69 0.27 ? Height bmse001021 1 70 0.90 ? Height bmse001021 1 71 0.73 ? Height bmse001021 1 72 0.63 ? Height bmse001021 1 73 0.13 ? Height bmse001021 1 74 0.14 ? Height bmse001021 1 75 1.26 ? Height bmse001021 1 76 1.12 ? Height bmse001021 1 77 0.18 ? Height bmse001021 1 78 0.21 ? Height bmse001021 1 79 0.55 ? Height bmse001021 1 80 0.54 ? Height bmse001021 1 81 0.26 ? Height bmse001021 1 82 0.23 ? Height bmse001021 1 83 15.00 ? Height bmse001021 1 84 0.44 ? Height bmse001021 1 85 0.52 ? Height bmse001021 1 86 0.84 ? Height bmse001021 1 87 0.83 ? Height bmse001021 1 88 0.41 ? Height bmse001021 1 89 0.33 ? Height bmse001021 1 90 11.55 ? Height bmse001021 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 4.5173 ? bmse001021 1 2 1 4.5098 ? bmse001021 1 3 1 3.4055 ? bmse001021 1 4 1 3.3970 ? bmse001021 1 5 1 3.3926 ? bmse001021 1 6 1 3.3839 ? bmse001021 1 7 1 3.3758 ? bmse001021 1 8 1 3.3672 ? bmse001021 1 9 1 3.3626 ? bmse001021 1 10 1 3.3539 ? bmse001021 1 11 1 3.3462 ? bmse001021 1 12 1 2.5837 ? bmse001021 1 13 1 2.5603 ? bmse001021 1 14 1 2.5323 ? bmse001021 1 15 1 2.4873 ? bmse001021 1 16 1 2.4653 ? bmse001021 1 17 1 2.4484 ? bmse001021 1 18 1 2.3962 ? bmse001021 1 19 1 2.3897 ? bmse001021 1 20 1 2.3829 ? bmse001021 1 21 1 2.3682 ? bmse001021 1 22 1 2.3616 ? bmse001021 1 23 1 2.3550 ? bmse001021 1 24 1 2.2273 ? bmse001021 1 25 1 2.2091 ? bmse001021 1 26 1 2.1904 ? bmse001021 1 27 1 2.1704 ? bmse001021 1 28 1 2.1522 ? bmse001021 1 29 1 2.1325 ? bmse001021 1 30 1 2.1205 ? bmse001021 1 31 1 2.1076 ? bmse001021 1 32 1 2.0985 ? bmse001021 1 33 1 2.0856 ? bmse001021 1 34 1 2.0737 ? bmse001021 1 35 1 2.0505 ? bmse001021 1 36 1 2.0262 ? bmse001021 1 37 1 1.9982 ? bmse001021 1 38 1 1.9857 ? bmse001021 1 39 1 1.9816 ? bmse001021 1 40 1 1.9732 ? bmse001021 1 41 1 1.9611 ? bmse001021 1 42 1 1.9571 ? bmse001021 1 43 1 1.9446 ? bmse001021 1 44 1 1.8670 ? bmse001021 1 45 1 1.8592 ? bmse001021 1 46 1 1.8435 ? bmse001021 1 47 1 1.8370 ? bmse001021 1 48 1 1.8219 ? bmse001021 1 49 1 1.8137 ? bmse001021 1 50 1 1.8040 ? bmse001021 1 51 1 1.7949 ? bmse001021 1 52 1 1.7859 ? bmse001021 1 53 1 1.7770 ? bmse001021 1 54 1 1.6285 ? bmse001021 1 55 1 1.6233 ? bmse001021 1 56 1 1.6067 ? bmse001021 1 57 1 1.5977 ? bmse001021 1 58 1 1.5804 ? bmse001021 1 59 1 1.5733 ? bmse001021 1 60 1 1.5593 ? bmse001021 1 61 1 1.5550 ? bmse001021 1 62 1 1.5486 ? bmse001021 1 63 1 1.5337 ? bmse001021 1 64 1 1.5302 ? bmse001021 1 65 1 1.5115 ? bmse001021 1 66 1 1.4679 ? bmse001021 1 67 1 1.4456 ? bmse001021 1 68 1 1.4050 ? bmse001021 1 69 1 1.3971 ? bmse001021 1 70 1 1.3788 ? bmse001021 1 71 1 1.3536 ? bmse001021 1 72 1 1.3463 ? bmse001021 1 73 1 1.3269 ? bmse001021 1 74 1 1.3193 ? bmse001021 1 75 1 1.2439 ? bmse001021 1 76 1 1.2188 ? bmse001021 1 77 1 1.1775 ? bmse001021 1 78 1 1.1714 ? bmse001021 1 79 1 1.1493 ? bmse001021 1 80 1 1.1236 ? bmse001021 1 81 1 1.1017 ? bmse001021 1 82 1 1.0956 ? bmse001021 1 83 1 1.0769 ? bmse001021 1 84 1 0.9319 ? bmse001021 1 85 1 0.9253 ? bmse001021 1 86 1 0.9037 ? bmse001021 1 87 1 0.8970 ? bmse001021 1 88 1 0.8754 ? bmse001021 1 89 1 0.8687 ? bmse001021 1 90 1 0.6731 ? bmse001021 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 bmse001021 _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse001021 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse001021 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse001021 2 2 ? ? bmse001021 2 3 ? ? bmse001021 2 4 ? ? bmse001021 2 5 ? ? bmse001021 2 6 ? ? bmse001021 2 7 ? ? bmse001021 2 8 ? ? bmse001021 2 9 ? ? bmse001021 2 10 ? ? bmse001021 2 11 ? ? bmse001021 2 12 ? ? bmse001021 2 13 ? ? bmse001021 2 14 ? ? bmse001021 2 15 ? ? bmse001021 2 16 ? ? bmse001021 2 17 ? ? bmse001021 2 18 ? ? bmse001021 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 1.04 ? Height bmse001021 2 2 1.87 ? Height bmse001021 2 3 1.91 ? Height bmse001021 2 4 1.96 ? Height bmse001021 2 5 1.62 ? Height bmse001021 2 6 1.80 ? Height bmse001021 2 7 1.92 ? Height bmse001021 2 8 1.58 ? Height bmse001021 2 9 1.88 ? Height bmse001021 2 10 1.44 ? Height bmse001021 2 11 1.49 ? Height bmse001021 2 12 1.89 ? Height bmse001021 2 13 1.56 ? Height bmse001021 2 14 1.56 ? Height bmse001021 2 15 1.43 ? Height bmse001021 2 16 2.27 ? Height bmse001021 2 17 1.55 ? Height bmse001021 2 18 2.05 ? Height bmse001021 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 209.6862 ? bmse001021 2 2 1 69.5903 ? bmse001021 2 3 1 51.1064 ? bmse001021 2 4 1 50.0061 ? bmse001021 2 5 1 49.9562 ? bmse001021 2 6 1 48.6393 ? bmse001021 2 7 1 42.4263 ? bmse001021 2 8 1 36.1889 ? bmse001021 2 9 1 35.7629 ? bmse001021 2 10 1 35.6364 ? bmse001021 2 11 1 34.3150 ? bmse001021 2 12 1 33.8384 ? bmse001021 2 13 1 30.6482 ? bmse001021 2 14 1 26.0800 ? bmse001021 2 15 1 25.2237 ? bmse001021 2 16 1 22.9370 ? bmse001021 2 17 1 20.9936 ? bmse001021 2 18 1 14.2092 ? bmse001021 2 stop_ save_