data_bmse000987 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000987 _Entry.Title fludrocortisone _Entry.Version_type update _Entry.Submission_date 2012-08-27 _Entry.Accession_date 2012-08-27 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-08-28 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.21 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name fludrocortisone 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 ? ? ? bmse000987 2 Mark Anderson ? E. ? bmse000987 3 John Markley ? L. ? bmse000987 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 bmse000987 2 metabolomics "Biological Magnetic Resonance Bank" BMRB bmse000987 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2012-08-28 2012-08-28 original BMRB "Original spectra from MMC" bmse000987 2 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 144080988 to database loop" bmse000987 3 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000987 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000987 _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. ? bmse000987 1 2 T. Barrett T. ? ? bmse000987 1 3 D. Benson D. A. ? bmse000987 1 4 S. Bryant S. H. ? bmse000987 1 5 K. Canese K. ? ? bmse000987 1 6 V. Chetvenin V. ? ? bmse000987 1 7 D. Church D. M. ? bmse000987 1 8 M. DiCuccio M. ? ? bmse000987 1 9 R. Edgar R. ? ? bmse000987 1 10 S. Federhen S. ? ? bmse000987 1 11 L. Geer L. Y. ? bmse000987 1 12 W. Helmberg W. ? ? bmse000987 1 13 Y. Kapustin Y. ? ? bmse000987 1 14 D. Kenton D. L. ? bmse000987 1 15 O. Khovayko O. ? ? bmse000987 1 16 D. Lipman D. J. ? bmse000987 1 17 T. Madden T. L. ? bmse000987 1 18 D. Maglott D. R. ? bmse000987 1 19 J. Ostell J. ? ? bmse000987 1 20 K. Pruitt K. D. ? bmse000987 1 21 G. Schuler G. D. ? bmse000987 1 22 L. Schriml L. M. ? bmse000987 1 23 E. Sequeira E. ? ? bmse000987 1 24 S. Sherry S. T. ? bmse000987 1 25 K. Sirotkin K. ? ? bmse000987 1 26 A. Souvorov A. ? ? bmse000987 1 27 G. Starchenko G. ? ? bmse000987 1 28 T. Suzek T. O. ? bmse000987 1 29 R. Tatusov R. ? ? bmse000987 1 30 T. Tatusova T. A. ? bmse000987 1 31 L. Bagner L. ? ? bmse000987 1 32 E. Yaschenko E. ? ? bmse000987 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000987 _Assembly.ID 1 _Assembly.Name Fludrocortisone _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 Fludrocortisone 1 $Fludrocortisone yes native no no ? ? ? bmse000987 1 stop_ save_ save_Fludrocortisone _Entity.Sf_category entity _Entity.Sf_framecode Fludrocortisone _Entity.Entry_ID bmse000987 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name Fludrocortisone _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 bmse000987 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 bmse000987 _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 $Fludrocortisone . . . . "not applicable" . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000987 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 bmse000987 _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 $Fludrocortisone . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000987 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000987 _Chem_comp.ID 1 _Chem_comp.Name Fludrocortisone _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000987 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/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 'C21 H29 O5 F' _Chem_comp.Formula_weight 380.4503632 _Chem_comp.Formula_mono_iso_wt_nat 380.1999022414 _Chem_comp.Formula_mono_iso_wt_13C 401.2703538352 _Chem_comp.Formula_mono_iso_wt_15N 380.1999022414 _Chem_comp.Formula_mono_iso_wt_13C_15N 401.2703538352 _Chem_comp.Image_file_name standards/fludrocortisone/lit/31378.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/fludrocortisone/lit/31378.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 Fludrocortisone synonym bmse000987 1 Fluohydrisone synonym bmse000987 1 Fluorocortisol synonym bmse000987 1 Fluorocortisol synonym bmse000987 1 Fluorocortisone synonym bmse000987 1 Fluorocortisol synonym bmse000987 1 9alpha-fluoro-11beta,17alpha,21-trihydroxy-pregn-4-ene-3,20-dione synonym bmse000987 1 LMST02030103 synonym bmse000987 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 ; (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_NAME bmse000987 1 ; (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-17-glycoloyl-11,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000987 1 ; (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000987 1 ; (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_CAS_NAME bmse000987 1 ; (8S,9R,10S,11S,13S,14S,17R)-9-fluoranyl-10,13-dimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000987 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C(=O)CO)O)C)O)F bmse000987 1 isomeric C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)F bmse000987 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 F1 F ? ? ? ? 5.0182 0.3722 bmse000987 1 O2 O ? ? ? ? 8.0319 1.8625 bmse000987 1 O3 O ? ? ? ? 4.7950 1.1062 bmse000987 1 O4 O ? ? ? ? 9.0465 2.4920 bmse000987 1 O5 O ? ? ? ? 10.8722 1.6754 bmse000987 1 O6 O ? ? ? ? 2.0000 -2.4462 bmse000987 1 C7 C ? ? ? ? 7.3931 0.6062 bmse000987 1 C8 C ? ? ? ? 7.3931 -0.3938 bmse000987 1 C9 C ? ? ? ? 6.5271 -0.8938 bmse000987 1 C10 C ? ? ? ? 5.6610 -0.3938 bmse000987 1 C11 C ? ? ? ? 8.3393 0.9109 bmse000987 1 C12 C ? ? ? ? 6.5271 1.1062 bmse000987 1 C13 C ? ? ? ? 4.7510 -0.9007 bmse000987 1 C14 C ? ? ? ? 5.6610 0.6062 bmse000987 1 C15 C ? ? ? ? 8.3393 -0.6986 bmse000987 1 C16 C ? ? ? ? 8.9229 0.1062 bmse000987 1 C17 C ? ? ? ? 6.5431 -1.9353 bmse000987 1 C18 C ? ? ? ? 7.3931 1.6062 bmse000987 1 C19 C ? ? ? ? 4.7430 -1.9423 bmse000987 1 C20 C ? ? ? ? 5.6451 -2.4631 bmse000987 1 C21 C ? ? ? ? 3.8242 -0.3366 bmse000987 1 C22 C ? ? ? ? 4.4163 0.0416 bmse000987 1 C23 C ? ? ? ? 9.1493 1.4973 bmse000987 1 C24 C ? ? ? ? 2.8763 -0.8645 bmse000987 1 C25 C ? ? ? ? 3.8076 -2.4920 bmse000987 1 C26 C ? ? ? ? 2.8680 -1.9495 bmse000987 1 C27 C ? ? ? ? 10.0622 1.0890 bmse000987 1 H28 H ? ? ? ? 7.4830 -1.2390 bmse000987 1 H29 H ? ? ? ? 7.2664 -1.3131 bmse000987 1 H30 H ? ? ? ? 6.9256 1.5811 bmse000987 1 H31 H ? ? ? ? 6.1285 1.5811 bmse000987 1 H32 H ? ? ? ? 5.6610 1.2262 bmse000987 1 H33 H ? ? ? ? 8.0883 -1.2655 bmse000987 1 H34 H ? ? ? ? 8.8767 -1.0078 bmse000987 1 H35 H ? ? ? ? 9.3838 -0.3086 bmse000987 1 H36 H ? ? ? ? 9.3838 0.5209 bmse000987 1 H37 H ? ? ? ? 6.7612 -2.5157 bmse000987 1 H38 H ? ? ? ? 7.1523 -1.8198 bmse000987 1 H39 H ? ? ? ? 8.0131 1.6062 bmse000987 1 H40 H ? ? ? ? 7.3931 2.2262 bmse000987 1 H41 H ? ? ? ? 6.7731 1.6062 bmse000987 1 H42 H ? ? ? ? 5.2478 -2.9390 bmse000987 1 H43 H ? ? ? ? 6.0460 -2.9360 bmse000987 1 H44 H ? ? ? ? 4.2324 0.1301 bmse000987 1 H45 H ? ? ? ? 3.4343 0.1455 bmse000987 1 H46 H ? ? ? ? 5.0005 0.2492 bmse000987 1 H47 H ? ? ? ? 4.2087 0.6259 bmse000987 1 H48 H ? ? ? ? 3.8320 -0.1659 bmse000987 1 H49 H ? ? ? ? 8.4476 2.3225 bmse000987 1 H50 H ? ? ? ? 2.6718 -0.2792 bmse000987 1 H51 H ? ? ? ? 2.2647 -0.9659 bmse000987 1 H52 H ? ? ? ? 4.7950 1.7262 bmse000987 1 H53 H ? ? ? ? 3.8100 -3.1120 bmse000987 1 H54 H ? ? ? ? 9.7146 0.5756 bmse000987 1 H55 H ? ? ? ? 10.5074 0.6575 bmse000987 1 H56 H ? ? ? ? 11.4382 1.4222 bmse000987 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID F1 F1 ? bmse000987 1 O2 O2 ? bmse000987 1 O3 O3 ? bmse000987 1 O4 O4 ? bmse000987 1 O5 O5 ? bmse000987 1 O6 O6 ? bmse000987 1 C7 C7 ? bmse000987 1 C8 C8 ? bmse000987 1 C9 C9 ? bmse000987 1 C10 C10 ? bmse000987 1 C11 C11 ? bmse000987 1 C12 C12 ? bmse000987 1 C13 C13 ? bmse000987 1 C14 C14 ? bmse000987 1 C15 C15 ? bmse000987 1 C16 C16 ? bmse000987 1 C17 C17 ? bmse000987 1 C18 C18 ? bmse000987 1 C19 C19 ? bmse000987 1 C20 C20 ? bmse000987 1 C21 C21 ? bmse000987 1 C22 C22 ? bmse000987 1 C23 C23 ? bmse000987 1 C24 C24 ? bmse000987 1 C25 C25 ? bmse000987 1 C26 C26 ? bmse000987 1 C27 C27 ? bmse000987 1 H28 H28 ? bmse000987 1 H29 H29 ? bmse000987 1 H30 H30 ? bmse000987 1 H31 H31 ? bmse000987 1 H32 H32 ? bmse000987 1 H33 H33 ? bmse000987 1 H34 H34 ? bmse000987 1 H35 H35 ? bmse000987 1 H36 H36 ? bmse000987 1 H37 H37 ? bmse000987 1 H38 H38 ? bmse000987 1 H39 H39 ? bmse000987 1 H40 H40 ? bmse000987 1 H41 H41 ? bmse000987 1 H42 H42 ? bmse000987 1 H43 H43 ? bmse000987 1 H44 H44 ? bmse000987 1 H45 H45 ? bmse000987 1 H46 H46 ? bmse000987 1 H47 H47 ? bmse000987 1 H48 H48 ? bmse000987 1 H49 H49 ? bmse000987 1 H50 H50 ? bmse000987 1 H51 H51 ? bmse000987 1 H52 H52 ? bmse000987 1 H53 H53 ? bmse000987 1 H54 H54 ? bmse000987 1 H55 H55 ? bmse000987 1 H56 H56 ? bmse000987 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 SING C10 F1 ? bmse000987 1 2 covalent SING C11 O2 ? bmse000987 1 3 covalent SING O2 H49 ? bmse000987 1 4 covalent SING C14 O3 ? bmse000987 1 5 covalent SING O3 H52 ? bmse000987 1 6 covalent DOUB O4 C23 ? bmse000987 1 7 covalent SING O5 C27 ? bmse000987 1 8 covalent SING O5 H56 ? bmse000987 1 9 covalent DOUB O6 C26 ? bmse000987 1 10 covalent SING C7 C8 ? bmse000987 1 11 covalent SING C7 C11 ? bmse000987 1 12 covalent SING C7 C12 ? bmse000987 1 13 covalent SING C7 C18 ? bmse000987 1 14 covalent SING C8 C9 ? bmse000987 1 15 covalent SING C8 C15 ? bmse000987 1 16 covalent SING C8 H28 ? bmse000987 1 17 covalent SING C9 C10 ? bmse000987 1 18 covalent SING C9 C17 ? bmse000987 1 19 covalent SING C9 H29 ? bmse000987 1 20 covalent SING C10 C13 ? bmse000987 1 21 covalent SING C10 C14 ? bmse000987 1 22 covalent SING C11 C16 ? bmse000987 1 23 covalent SING C11 C23 ? bmse000987 1 24 covalent SING C12 C14 ? bmse000987 1 25 covalent SING C12 H30 ? bmse000987 1 26 covalent SING C12 H31 ? bmse000987 1 27 covalent SING C13 C19 ? bmse000987 1 28 covalent SING C13 C21 ? bmse000987 1 29 covalent SING C13 C22 ? bmse000987 1 30 covalent SING C14 H32 ? bmse000987 1 31 covalent SING C15 C16 ? bmse000987 1 32 covalent SING C15 H33 ? bmse000987 1 33 covalent SING C15 H34 ? bmse000987 1 34 covalent SING C16 H35 ? bmse000987 1 35 covalent SING C16 H36 ? bmse000987 1 36 covalent SING C17 C20 ? bmse000987 1 37 covalent SING C17 H37 ? bmse000987 1 38 covalent SING C17 H38 ? bmse000987 1 39 covalent SING C18 H39 ? bmse000987 1 40 covalent SING C18 H40 ? bmse000987 1 41 covalent SING C18 H41 ? bmse000987 1 42 covalent SING C19 C20 ? bmse000987 1 43 covalent DOUB C19 C25 ? bmse000987 1 44 covalent SING C20 H42 ? bmse000987 1 45 covalent SING C20 H43 ? bmse000987 1 46 covalent SING C21 C24 ? bmse000987 1 47 covalent SING C21 H44 ? bmse000987 1 48 covalent SING C21 H45 ? bmse000987 1 49 covalent SING C22 H46 ? bmse000987 1 50 covalent SING C22 H47 ? bmse000987 1 51 covalent SING C22 H48 ? bmse000987 1 52 covalent SING C23 C27 ? bmse000987 1 53 covalent SING C24 C26 ? bmse000987 1 54 covalent SING C24 H50 ? bmse000987 1 55 covalent SING C24 H51 ? bmse000987 1 56 covalent SING C25 C26 ? bmse000987 1 57 covalent SING C25 H53 ? bmse000987 1 58 covalent SING C27 H54 ? bmse000987 1 59 covalent SING C27 H55 ? bmse000987 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 no PubChem 144080988 sid ? Fludrocortisone ? "matching entry" ? bmse000987 1 yes PubChem 31378 cid ? Fludrocortisone ? "matching entry" ? bmse000987 1 yes CAS 127-31-1 ? ? Fludrocortisone ? "matching entry" ? bmse000987 1 yes MMCD cq_04114 ? ? Fludrocortisone ? "matching entry" ? bmse000987 1 yes "EC Number" 204-833-2 ? ? Fludrocortisone ? "matching entry" ? bmse000987 1 no PubChem 9217 sid ? Fludrocortisone ? "matching entry" ? bmse000987 1 no PubChem 56352851 sid ? Fludrocortisone ? "matching entry" ? bmse000987 1 no PubChem 24702328 sid ? Fludrocortisone ? "matching entry" ? bmse000987 1 no "CAS Registry" 127-31-1 "registry number" ? Fludrocortisone ? "matching entry" ? bmse000987 1 no ChEBI CHEBI:50885 ? ? Fludrocortisone ? "matching entry" ? bmse000987 1 no KEGG C07004 "compound ID" ? Fludrocortisone ? "matching entry" ? bmse000987 1 no LipidMAPS LMST02030103 ? ? Fludrocortisone ? "matching entry" ? bmse000987 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 bmse000987 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000987 _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 Fludrocortisone "natural abundance" 1 $Fludrocortisone ? Solute 100 ? ? mM ? sigma Fludrocortisone ? bmse000987 1 2 DMSO ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000987 1 3 TMS ? ? ? ? Reference 0.05 ? ? mM ? ? ? ? bmse000987 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 bmse000987 _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 bmse000987 1 temperature 298 ? K bmse000987 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000987 _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" ? ? bmse000987 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000987 1 Processing bmse000987 1 "Data analysis" bmse000987 1 "Peak picking" bmse000987 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000987 _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 bmse000987 _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 ? ? bmse000987 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000987 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000987 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000987 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000987 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000987 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000987 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000987 1 9 "2D [1H,13C]-HMQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000987 1 10 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000987 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/fludrocortisone/nmr/bmse000987/1H/ "Time-domain (raw spectral data)" ? bmse000987 1 1 standards/fludrocortisone/nmr/bmse000987/spectra_png/1H/00.png "Spectral image" ? bmse000987 1 1 standards/fludrocortisone/nmr/bmse000987/spectra_png/1H/01.png "Spectral image" ? bmse000987 1 1 standards/fludrocortisone/nmr/bmse000987/spectra_png/1H/02.png "Spectral image" ? bmse000987 1 1 standards/fludrocortisone/nmr/bmse000987/spectra_png/1H/03.png "Spectral image" ? bmse000987 1 1 standards/fludrocortisone/nmr/bmse000987/spectra_png/1H/04.png "Spectral image" ? bmse000987 1 2 standards/fludrocortisone/nmr/bmse000987/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000987 1 2 standards/fludrocortisone/nmr/bmse000987/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000987 1 2 standards/fludrocortisone/nmr/bmse000987/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000987 1 3 standards/fludrocortisone/nmr/bmse000987/13C/ "Time-domain (raw spectral data)" ? bmse000987 1 3 standards/fludrocortisone/nmr/bmse000987/spectra_png/13C/00.png "Spectral image" ? bmse000987 1 3 standards/fludrocortisone/nmr/bmse000987/spectra_png/13C/01.png "Spectral image" ? bmse000987 1 3 standards/fludrocortisone/nmr/bmse000987/spectra_png/13C/02.png "Spectral image" ? bmse000987 1 4 standards/fludrocortisone/nmr/bmse000987/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000987 1 4 standards/fludrocortisone/nmr/bmse000987/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000987 1 4 standards/fludrocortisone/nmr/bmse000987/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000987 1 5 standards/fludrocortisone/nmr/bmse000987/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000987 1 5 standards/fludrocortisone/nmr/bmse000987/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000987 1 5 standards/fludrocortisone/nmr/bmse000987/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000987 1 6 standards/fludrocortisone/nmr/bmse000987/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000987 1 6 standards/fludrocortisone/nmr/bmse000987/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000987 1 6 standards/fludrocortisone/nmr/bmse000987/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000987 1 7 standards/fludrocortisone/nmr/bmse000987/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000987 1 7 standards/fludrocortisone/nmr/bmse000987/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000987 1 7 standards/fludrocortisone/nmr/bmse000987/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000987 1 8 standards/fludrocortisone/nmr/bmse000987/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000987 1 8 standards/fludrocortisone/nmr/bmse000987/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000987 1 8 standards/fludrocortisone/nmr/bmse000987/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000987 1 9 standards/fludrocortisone/nmr/bmse000987/1H_13C_HMQC/ "Time-domain (raw spectral data)" ? bmse000987 1 9 standards/fludrocortisone/nmr/bmse000987/spectra_png/1H_13C_HMQC/00.png "Spectral image" ? bmse000987 1 9 standards/fludrocortisone/nmr/bmse000987/spectra_png/1H_13C_HMQC/01.png "Spectral image" ? bmse000987 1 10 standards/fludrocortisone/nmr/bmse000987/1H_13C_HSQC_SW_small/ "Time-domain (raw spectral data)" ? bmse000987 1 10 standards/fludrocortisone/nmr/bmse000987/spectra_png/1H_13C_HSQC_SW_small/00.png "Spectral image" ? bmse000987 1 10 standards/fludrocortisone/nmr/bmse000987/spectra_png/1H_13C_HSQC_SW_small/01.png "Spectral image" ? bmse000987 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 bmse000987 _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 ? ? ? bmse000987 1 C 13 TMS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000987 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 bmse000987 _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 ? ? bmse000987 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 ? ? bmse000987 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 ? ? bmse000987 1 2 ? ? bmse000987 1 3 ? ? bmse000987 1 4 ? ? bmse000987 1 5 ? ? bmse000987 1 6 ? ? bmse000987 1 7 ? ? bmse000987 1 8 ? ? bmse000987 1 9 ? ? bmse000987 1 10 ? ? bmse000987 1 11 ? ? bmse000987 1 12 ? ? bmse000987 1 13 ? ? bmse000987 1 14 ? ? bmse000987 1 15 ? ? bmse000987 1 16 ? ? bmse000987 1 17 ? ? bmse000987 1 18 ? ? bmse000987 1 19 ? ? bmse000987 1 20 ? ? bmse000987 1 21 ? ? bmse000987 1 22 ? ? bmse000987 1 23 ? ? bmse000987 1 24 ? ? bmse000987 1 25 ? ? bmse000987 1 26 ? ? bmse000987 1 27 ? ? bmse000987 1 28 ? ? bmse000987 1 29 ? ? bmse000987 1 30 ? ? bmse000987 1 31 ? ? bmse000987 1 32 ? ? bmse000987 1 33 ? ? bmse000987 1 34 ? ? bmse000987 1 35 ? ? bmse000987 1 36 ? ? bmse000987 1 37 ? ? bmse000987 1 38 ? ? bmse000987 1 39 ? ? bmse000987 1 40 ? ? bmse000987 1 41 ? ? bmse000987 1 42 ? ? bmse000987 1 43 ? ? bmse000987 1 44 ? ? bmse000987 1 45 ? ? bmse000987 1 46 ? ? bmse000987 1 47 ? ? bmse000987 1 48 ? ? bmse000987 1 49 ? ? bmse000987 1 50 ? ? bmse000987 1 51 ? ? bmse000987 1 52 ? ? bmse000987 1 53 ? ? bmse000987 1 54 ? ? bmse000987 1 55 ? ? bmse000987 1 56 ? ? bmse000987 1 57 ? ? bmse000987 1 58 ? ? bmse000987 1 59 ? ? bmse000987 1 60 ? ? bmse000987 1 61 ? ? bmse000987 1 62 ? ? bmse000987 1 63 ? ? bmse000987 1 64 ? ? bmse000987 1 65 ? ? bmse000987 1 66 ? ? bmse000987 1 67 ? ? bmse000987 1 68 ? ? bmse000987 1 69 ? ? bmse000987 1 70 ? ? bmse000987 1 71 ? ? bmse000987 1 72 ? ? bmse000987 1 73 ? ? bmse000987 1 74 ? ? bmse000987 1 75 ? ? bmse000987 1 76 ? ? bmse000987 1 77 ? ? bmse000987 1 78 ? ? bmse000987 1 79 ? ? bmse000987 1 80 ? ? bmse000987 1 81 ? ? bmse000987 1 82 ? ? bmse000987 1 83 ? ? bmse000987 1 84 ? ? bmse000987 1 85 ? ? bmse000987 1 86 ? ? bmse000987 1 87 ? ? bmse000987 1 88 ? ? bmse000987 1 89 ? ? bmse000987 1 90 ? ? bmse000987 1 91 ? ? bmse000987 1 92 ? ? bmse000987 1 93 ? ? bmse000987 1 94 ? ? bmse000987 1 95 ? ? bmse000987 1 96 ? ? bmse000987 1 97 ? ? bmse000987 1 98 ? ? bmse000987 1 99 ? ? bmse000987 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 3.18 ? Height bmse000987 1 2 3.15 ? Height bmse000987 1 3 6.77 ? Height bmse000987 1 4 1.27 ? Height bmse000987 1 5 1.44 ? Height bmse000987 1 6 1.46 ? Height bmse000987 1 7 1.27 ? Height bmse000987 1 8 1.05 ? Height bmse000987 1 9 1.12 ? Height bmse000987 1 10 1.41 ? Height bmse000987 1 11 1.23 ? Height bmse000987 1 12 0.71 ? Height bmse000987 1 13 0.73 ? Height bmse000987 1 14 0.71 ? Height bmse000987 1 15 2.11 ? Height bmse000987 1 16 1.66 ? Height bmse000987 1 17 1.43 ? Height bmse000987 1 18 1.33 ? Height bmse000987 1 19 2.96 ? Height bmse000987 1 20 0.50 ? Height bmse000987 1 21 0.55 ? Height bmse000987 1 22 0.82 ? Height bmse000987 1 23 1.40 ? Height bmse000987 1 24 0.86 ? Height bmse000987 1 25 0.75 ? Height bmse000987 1 26 1.15 ? Height bmse000987 1 27 0.42 ? Height bmse000987 1 28 0.40 ? Height bmse000987 1 29 0.37 ? Height bmse000987 1 30 0.24 ? Height bmse000987 1 31 0.23 ? Height bmse000987 1 32 0.25 ? Height bmse000987 1 33 0.66 ? Height bmse000987 1 34 0.57 ? Height bmse000987 1 35 0.69 ? Height bmse000987 1 36 0.58 ? Height bmse000987 1 37 0.21 ? Height bmse000987 1 38 0.23 ? Height bmse000987 1 39 0.48 ? Height bmse000987 1 40 0.48 ? Height bmse000987 1 41 0.30 ? Height bmse000987 1 42 0.33 ? Height bmse000987 1 43 0.30 ? Height bmse000987 1 44 0.58 ? Height bmse000987 1 45 1.49 ? Height bmse000987 1 46 1.46 ? Height bmse000987 1 47 1.45 ? Height bmse000987 1 48 2.43 ? Height bmse000987 1 49 1.05 ? Height bmse000987 1 50 1.10 ? Height bmse000987 1 51 0.88 ? Height bmse000987 1 52 0.88 ? Height bmse000987 1 53 0.43 ? Height bmse000987 1 54 0.85 ? Height bmse000987 1 55 0.56 ? Height bmse000987 1 56 1.04 ? Height bmse000987 1 57 1.07 ? Height bmse000987 1 58 0.96 ? Height bmse000987 1 59 0.85 ? Height bmse000987 1 60 0.84 ? Height bmse000987 1 61 0.44 ? Height bmse000987 1 62 0.39 ? Height bmse000987 1 63 0.56 ? Height bmse000987 1 64 0.95 ? Height bmse000987 1 65 0.67 ? Height bmse000987 1 66 0.64 ? Height bmse000987 1 67 0.79 ? Height bmse000987 1 68 0.24 ? Height bmse000987 1 69 0.56 ? Height bmse000987 1 70 0.63 ? Height bmse000987 1 71 0.65 ? Height bmse000987 1 72 0.22 ? Height bmse000987 1 73 0.24 ? Height bmse000987 1 74 0.62 ? Height bmse000987 1 75 0.48 ? Height bmse000987 1 76 0.50 ? Height bmse000987 1 77 0.68 ? Height bmse000987 1 78 0.32 ? Height bmse000987 1 79 0.30 ? Height bmse000987 1 80 15.00 ? Height bmse000987 1 81 1.47 ? Height bmse000987 1 82 0.79 ? Height bmse000987 1 83 2.03 ? Height bmse000987 1 84 1.11 ? Height bmse000987 1 85 1.01 ? Height bmse000987 1 86 0.91 ? Height bmse000987 1 87 0.56 ? Height bmse000987 1 88 0.50 ? Height bmse000987 1 89 0.21 ? Height bmse000987 1 90 0.24 ? Height bmse000987 1 91 0.20 ? Height bmse000987 1 92 0.26 ? Height bmse000987 1 93 0.56 ? Height bmse000987 1 94 0.51 ? Height bmse000987 1 95 0.55 ? Height bmse000987 1 96 0.46 ? Height bmse000987 1 97 0.20 ? Height bmse000987 1 98 0.15 ? Height bmse000987 1 99 13.52 ? Height bmse000987 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 5.6703 ? bmse000987 1 2 1 5.6680 ? bmse000987 1 3 1 5.2722 ? bmse000987 1 4 1 4.9762 ? bmse000987 1 5 1 4.9728 ? bmse000987 1 6 1 4.9681 ? bmse000987 1 7 1 4.9647 ? bmse000987 1 8 1 4.5365 ? bmse000987 1 9 1 4.5244 ? bmse000987 1 10 1 4.4981 ? bmse000987 1 11 1 4.4861 ? bmse000987 1 12 1 4.1375 ? bmse000987 1 13 1 4.1331 ? bmse000987 1 14 1 4.1252 ? bmse000987 1 15 1 4.1139 ? bmse000987 1 16 1 4.1021 ? bmse000987 1 17 1 4.0755 ? bmse000987 1 18 1 4.0639 ? bmse000987 1 19 1 3.3600 ? bmse000987 1 20 1 2.6053 ? bmse000987 1 21 1 2.6004 ? bmse000987 1 22 1 2.5828 ? bmse000987 1 23 1 2.5769 ? bmse000987 1 24 1 2.5719 ? bmse000987 1 25 1 2.5603 ? bmse000987 1 26 1 2.5485 ? bmse000987 1 27 1 2.5338 ? bmse000987 1 28 1 2.5305 ? bmse000987 1 29 1 2.5209 ? bmse000987 1 30 1 2.4685 ? bmse000987 1 31 1 2.4564 ? bmse000987 1 32 1 2.4532 ? bmse000987 1 33 1 2.4372 ? bmse000987 1 34 1 2.4334 ? bmse000987 1 35 1 2.4269 ? bmse000987 1 36 1 2.4026 ? bmse000987 1 37 1 2.3461 ? bmse000987 1 38 1 2.3367 ? bmse000987 1 39 1 2.3226 ? bmse000987 1 40 1 2.3132 ? bmse000987 1 41 1 2.2990 ? bmse000987 1 42 1 2.2891 ? bmse000987 1 43 1 2.2852 ? bmse000987 1 44 1 2.2721 ? bmse000987 1 45 1 2.2612 ? bmse000987 1 46 1 2.2508 ? bmse000987 1 47 1 2.2469 ? bmse000987 1 48 1 2.2324 ? bmse000987 1 49 1 2.2205 ? bmse000987 1 50 1 2.2163 ? bmse000987 1 51 1 2.2074 ? bmse000987 1 52 1 2.2007 ? bmse000987 1 53 1 2.1931 ? bmse000987 1 54 1 2.1489 ? bmse000987 1 55 1 2.1424 ? bmse000987 1 56 1 2.1278 ? bmse000987 1 57 1 2.1219 ? bmse000987 1 58 1 2.1141 ? bmse000987 1 59 1 2.1036 ? bmse000987 1 60 1 2.0890 ? bmse000987 1 61 1 2.0800 ? bmse000987 1 62 1 2.0651 ? bmse000987 1 63 1 1.9906 ? bmse000987 1 64 1 1.9849 ? bmse000987 1 65 1 1.9735 ? bmse000987 1 66 1 1.9649 ? bmse000987 1 67 1 1.9581 ? bmse000987 1 68 1 1.9438 ? bmse000987 1 69 1 1.7305 ? bmse000987 1 70 1 1.7167 ? bmse000987 1 71 1 1.7051 ? bmse000987 1 72 1 1.6453 ? bmse000987 1 73 1 1.6406 ? bmse000987 1 74 1 1.6221 ? bmse000987 1 75 1 1.6164 ? bmse000987 1 76 1 1.6124 ? bmse000987 1 77 1 1.6064 ? bmse000987 1 78 1 1.5886 ? bmse000987 1 79 1 1.5838 ? bmse000987 1 80 1 1.4830 ? bmse000987 1 81 1 1.4529 ? bmse000987 1 82 1 1.4430 ? bmse000987 1 83 1 1.4300 ? bmse000987 1 84 1 1.4202 ? bmse000987 1 85 1 1.4143 ? bmse000987 1 86 1 1.4022 ? bmse000987 1 87 1 1.3888 ? bmse000987 1 88 1 1.3787 ? bmse000987 1 89 1 1.3634 ? bmse000987 1 90 1 1.3526 ? bmse000987 1 91 1 1.3071 ? bmse000987 1 92 1 1.2955 ? bmse000987 1 93 1 1.2837 ? bmse000987 1 94 1 1.2712 ? bmse000987 1 95 1 1.2600 ? bmse000987 1 96 1 1.2478 ? bmse000987 1 97 1 1.2372 ? bmse000987 1 98 1 1.2245 ? bmse000987 1 99 1 0.7428 ? bmse000987 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 bmse000987 _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 ? ? bmse000987 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 ? ? bmse000987 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 ? ? bmse000987 2 2 ? ? bmse000987 2 3 ? ? bmse000987 2 4 ? ? bmse000987 2 5 ? ? bmse000987 2 6 ? ? bmse000987 2 7 ? ? bmse000987 2 8 ? ? bmse000987 2 9 ? ? bmse000987 2 10 ? ? bmse000987 2 11 ? ? bmse000987 2 12 ? ? bmse000987 2 13 ? ? bmse000987 2 14 ? ? bmse000987 2 15 ? ? bmse000987 2 16 ? ? bmse000987 2 17 ? ? bmse000987 2 18 ? ? bmse000987 2 19 ? ? bmse000987 2 20 ? ? bmse000987 2 21 ? ? bmse000987 2 22 ? ? bmse000987 2 23 ? ? bmse000987 2 24 ? ? bmse000987 2 25 ? ? bmse000987 2 26 ? ? bmse000987 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 1.03 ? Height bmse000987 2 2 1.07 ? Height bmse000987 2 3 0.70 ? Height bmse000987 2 4 1.13 ? Height bmse000987 2 5 0.51 ? Height bmse000987 2 6 0.46 ? Height bmse000987 2 7 1.96 ? Height bmse000987 2 8 0.63 ? Height bmse000987 2 9 0.63 ? Height bmse000987 2 10 1.22 ? Height bmse000987 2 11 1.89 ? Height bmse000987 2 12 1.11 ? Height bmse000987 2 13 0.84 ? Height bmse000987 2 14 0.84 ? Height bmse000987 2 15 0.90 ? Height bmse000987 2 16 0.65 ? Height bmse000987 2 17 0.66 ? Height bmse000987 2 18 1.10 ? Height bmse000987 2 19 1.04 ? Height bmse000987 2 20 1.04 ? Height bmse000987 2 21 0.59 ? Height bmse000987 2 22 0.63 ? Height bmse000987 2 23 1.04 ? Height bmse000987 2 24 0.96 ? Height bmse000987 2 25 0.99 ? Height bmse000987 2 26 1.84 ? Height bmse000987 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 1 211.3737 ? bmse000987 2 2 1 197.5872 ? bmse000987 2 3 1 169.3271 ? bmse000987 2 4 1 123.8238 ? bmse000987 2 5 1 100.7176 ? bmse000987 2 6 1 99.3497 ? bmse000987 2 7 1 88.2053 ? bmse000987 2 8 1 69.0768 ? bmse000987 2 9 1 68.7856 ? bmse000987 2 10 1 65.7516 ? bmse000987 2 11 1 45.6080 ? bmse000987 2 12 1 44.8641 ? bmse000987 2 13 1 43.3734 ? bmse000987 2 14 1 43.2136 ? bmse000987 2 15 1 35.2951 ? bmse000987 2 16 1 33.5697 ? bmse000987 2 17 1 33.4126 ? bmse000987 2 18 1 33.2989 ? bmse000987 2 19 1 32.8107 ? bmse000987 2 20 1 30.0076 ? bmse000987 2 21 1 27.5476 ? bmse000987 2 22 1 25.8464 ? bmse000987 2 23 1 23.0327 ? bmse000987 2 24 1 21.1818 ? bmse000987 2 25 1 21.1372 ? bmse000987 2 26 1 16.3455 ? bmse000987 2 stop_ save_