data_bmse001009 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001009 _Entry.Title fludrocortisone _Entry.Version_type update _Entry.Submission_date 2012-09-21 _Entry.Accession_date 2012-09-25 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-09-25 _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 F. ? ? bmse001009 2 Mark Anderson M. E. ? bmse001009 3 John Markley J. L. ? bmse001009 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 bmse001009 2 metabolomics "Biological Magnetic Resonance Bank" BMRB bmse001009 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2012-09-25 2012-09-21 original BMRB "Original spectra from BMRB" bmse001009 2 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse001009 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse001009 _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. ? bmse001009 1 2 T. Barrett T. ? ? bmse001009 1 3 D. Benson D. A. ? bmse001009 1 4 S. Bryant S. H. ? bmse001009 1 5 K. Canese K. ? ? bmse001009 1 6 V. Chetvenin V. ? ? bmse001009 1 7 D. Church D. M. ? bmse001009 1 8 M. DiCuccio M. ? ? bmse001009 1 9 R. Edgar R. ? ? bmse001009 1 10 S. Federhen S. ? ? bmse001009 1 11 L. Geer L. Y. ? bmse001009 1 12 W. Helmberg W. ? ? bmse001009 1 13 Y. Kapustin Y. ? ? bmse001009 1 14 D. Kenton D. L. ? bmse001009 1 15 O. Khovayko O. ? ? bmse001009 1 16 D. Lipman D. J. ? bmse001009 1 17 T. Madden T. L. ? bmse001009 1 18 D. Maglott D. R. ? bmse001009 1 19 J. Ostell J. ? ? bmse001009 1 20 K. Pruitt K. D. ? bmse001009 1 21 G. Schuler G. D. ? bmse001009 1 22 L. Schriml L. M. ? bmse001009 1 23 E. Sequeira E. ? ? bmse001009 1 24 S. Sherry S. T. ? bmse001009 1 25 K. Sirotkin K. ? ? bmse001009 1 26 A. Souvorov A. ? ? bmse001009 1 27 G. Starchenko G. ? ? bmse001009 1 28 T. Suzek T. O. ? bmse001009 1 29 R. Tatusov R. ? ? bmse001009 1 30 T. Tatusova T. A. ? bmse001009 1 31 L. Bagner L. ? ? bmse001009 1 32 E. Yaschenko E. ? ? bmse001009 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse001009 _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 ? ? ? bmse001009 1 stop_ save_ save_Fludrocortisone _Entity.Sf_category entity _Entity.Sf_framecode Fludrocortisone _Entity.Entry_ID bmse001009 _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 bmse001009 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 bmse001009 _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" . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse001009 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 bmse001009 _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" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse001009 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse001009 _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 bmse001009 1 Fluohydrisone synonym bmse001009 1 Fluorocortisol synonym bmse001009 1 Fluorocortisol synonym bmse001009 1 Fluorocortisone synonym bmse001009 1 Fluorocortisol synonym bmse001009 1 9alpha-fluoro-11beta,17alpha,21-trihydroxy-pregn-4-ene-3,20-dione synonym bmse001009 1 LMST02030103 synonym bmse001009 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 bmse001009 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 bmse001009 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 bmse001009 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 bmse001009 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 bmse001009 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 bmse001009 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 bmse001009 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 bmse001009 1 O2 O ? ? ? ? 8.0319 1.8625 bmse001009 1 O3 O ? ? ? ? 4.7950 1.1062 bmse001009 1 O4 O ? ? ? ? 9.0465 2.4920 bmse001009 1 O5 O ? ? ? ? 10.8722 1.6754 bmse001009 1 O6 O ? ? ? ? 2.0000 -2.4462 bmse001009 1 C7 C ? ? ? ? 7.3931 0.6062 bmse001009 1 C8 C ? ? ? ? 7.3931 -0.3938 bmse001009 1 C9 C ? ? ? ? 6.5271 -0.8938 bmse001009 1 C10 C ? ? ? ? 5.6610 -0.3938 bmse001009 1 C11 C ? ? ? ? 8.3393 0.9109 bmse001009 1 C12 C ? ? ? ? 6.5271 1.1062 bmse001009 1 C13 C ? ? ? ? 4.7510 -0.9007 bmse001009 1 C14 C ? ? ? ? 5.6610 0.6062 bmse001009 1 C15 C ? ? ? ? 8.3393 -0.6986 bmse001009 1 C16 C ? ? ? ? 8.9229 0.1062 bmse001009 1 C17 C ? ? ? ? 6.5431 -1.9353 bmse001009 1 C18 C ? ? ? ? 7.3931 1.6062 bmse001009 1 C19 C ? ? ? ? 4.7430 -1.9423 bmse001009 1 C20 C ? ? ? ? 5.6451 -2.4631 bmse001009 1 C21 C ? ? ? ? 3.8242 -0.3366 bmse001009 1 C22 C ? ? ? ? 4.4163 0.0416 bmse001009 1 C23 C ? ? ? ? 9.1493 1.4973 bmse001009 1 C24 C ? ? ? ? 2.8763 -0.8645 bmse001009 1 C25 C ? ? ? ? 3.8076 -2.4920 bmse001009 1 C26 C ? ? ? ? 2.8680 -1.9495 bmse001009 1 C27 C ? ? ? ? 10.0622 1.0890 bmse001009 1 H28 H ? ? ? ? 7.4830 -1.2390 bmse001009 1 H29 H ? ? ? ? 7.2664 -1.3131 bmse001009 1 H30 H ? ? ? ? 6.9256 1.5811 bmse001009 1 H31 H ? ? ? ? 6.1285 1.5811 bmse001009 1 H32 H ? ? ? ? 5.6610 1.2262 bmse001009 1 H33 H ? ? ? ? 8.0883 -1.2655 bmse001009 1 H34 H ? ? ? ? 8.8767 -1.0078 bmse001009 1 H35 H ? ? ? ? 9.3838 -0.3086 bmse001009 1 H36 H ? ? ? ? 9.3838 0.5209 bmse001009 1 H37 H ? ? ? ? 6.7612 -2.5157 bmse001009 1 H38 H ? ? ? ? 7.1523 -1.8198 bmse001009 1 H39 H ? ? ? ? 8.0131 1.6062 bmse001009 1 H40 H ? ? ? ? 7.3931 2.2262 bmse001009 1 H41 H ? ? ? ? 6.7731 1.6062 bmse001009 1 H42 H ? ? ? ? 5.2478 -2.9390 bmse001009 1 H43 H ? ? ? ? 6.0460 -2.9360 bmse001009 1 H44 H ? ? ? ? 4.2324 0.1301 bmse001009 1 H45 H ? ? ? ? 3.4343 0.1455 bmse001009 1 H46 H ? ? ? ? 5.0005 0.2492 bmse001009 1 H47 H ? ? ? ? 4.2087 0.6259 bmse001009 1 H48 H ? ? ? ? 3.8320 -0.1659 bmse001009 1 H49 H ? ? ? ? 8.4476 2.3225 bmse001009 1 H50 H ? ? ? ? 2.6718 -0.2792 bmse001009 1 H51 H ? ? ? ? 2.2647 -0.9659 bmse001009 1 H52 H ? ? ? ? 4.7950 1.7262 bmse001009 1 H53 H ? ? ? ? 3.8100 -3.1120 bmse001009 1 H54 H ? ? ? ? 9.7146 0.5756 bmse001009 1 H55 H ? ? ? ? 10.5074 0.6575 bmse001009 1 H56 H ? ? ? ? 11.4382 1.4222 bmse001009 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 ? bmse001009 1 O2 O2 ? bmse001009 1 O3 O3 ? bmse001009 1 O4 O4 ? bmse001009 1 O5 O5 ? bmse001009 1 O6 O6 ? bmse001009 1 C7 C7 ? bmse001009 1 C8 C8 ? bmse001009 1 C9 C9 ? bmse001009 1 C10 C10 ? bmse001009 1 C11 C11 ? bmse001009 1 C12 C12 ? bmse001009 1 C13 C13 ? bmse001009 1 C14 C14 ? bmse001009 1 C15 C15 ? bmse001009 1 C16 C16 ? bmse001009 1 C17 C17 ? bmse001009 1 C18 C18 ? bmse001009 1 C19 C19 ? bmse001009 1 C20 C20 ? bmse001009 1 C21 C21 ? bmse001009 1 C22 C22 ? bmse001009 1 C23 C23 ? bmse001009 1 C24 C24 ? bmse001009 1 C25 C25 ? bmse001009 1 C26 C26 ? bmse001009 1 C27 C27 ? bmse001009 1 H28 H28 ? bmse001009 1 H29 H29 ? bmse001009 1 H30 H30 ? bmse001009 1 H31 H31 ? bmse001009 1 H32 H32 ? bmse001009 1 H33 H33 ? bmse001009 1 H34 H34 ? bmse001009 1 H35 H35 ? bmse001009 1 H36 H36 ? bmse001009 1 H37 H37 ? bmse001009 1 H38 H38 ? bmse001009 1 H39 H39 ? bmse001009 1 H40 H40 ? bmse001009 1 H41 H41 ? bmse001009 1 H42 H42 ? bmse001009 1 H43 H43 ? bmse001009 1 H44 H44 ? bmse001009 1 H45 H45 ? bmse001009 1 H46 H46 ? bmse001009 1 H47 H47 ? bmse001009 1 H48 H48 ? bmse001009 1 H49 H49 ? bmse001009 1 H50 H50 ? bmse001009 1 H51 H51 ? bmse001009 1 H52 H52 ? bmse001009 1 H53 H53 ? bmse001009 1 H54 H54 ? bmse001009 1 H55 H55 ? bmse001009 1 H56 H56 ? bmse001009 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 ? bmse001009 1 2 covalent SING C11 O2 ? bmse001009 1 3 covalent SING O2 H49 ? bmse001009 1 4 covalent SING C14 O3 ? bmse001009 1 5 covalent SING O3 H52 ? bmse001009 1 6 covalent DOUB O4 C23 ? bmse001009 1 7 covalent SING O5 C27 ? bmse001009 1 8 covalent SING O5 H56 ? bmse001009 1 9 covalent DOUB O6 C26 ? bmse001009 1 10 covalent SING C7 C8 ? bmse001009 1 11 covalent SING C7 C11 ? bmse001009 1 12 covalent SING C7 C12 ? bmse001009 1 13 covalent SING C7 C18 ? bmse001009 1 14 covalent SING C8 C9 ? bmse001009 1 15 covalent SING C8 C15 ? bmse001009 1 16 covalent SING C8 H28 ? bmse001009 1 17 covalent SING C9 C10 ? bmse001009 1 18 covalent SING C9 C17 ? bmse001009 1 19 covalent SING C9 H29 ? bmse001009 1 20 covalent SING C10 C13 ? bmse001009 1 21 covalent SING C10 C14 ? bmse001009 1 22 covalent SING C11 C16 ? bmse001009 1 23 covalent SING C11 C23 ? bmse001009 1 24 covalent SING C12 C14 ? bmse001009 1 25 covalent SING C12 H30 ? bmse001009 1 26 covalent SING C12 H31 ? bmse001009 1 27 covalent SING C13 C19 ? bmse001009 1 28 covalent SING C13 C21 ? bmse001009 1 29 covalent SING C13 C22 ? bmse001009 1 30 covalent SING C14 H32 ? bmse001009 1 31 covalent SING C15 C16 ? bmse001009 1 32 covalent SING C15 H33 ? bmse001009 1 33 covalent SING C15 H34 ? bmse001009 1 34 covalent SING C16 H35 ? bmse001009 1 35 covalent SING C16 H36 ? bmse001009 1 36 covalent SING C17 C20 ? bmse001009 1 37 covalent SING C17 H37 ? bmse001009 1 38 covalent SING C17 H38 ? bmse001009 1 39 covalent SING C18 H39 ? bmse001009 1 40 covalent SING C18 H40 ? bmse001009 1 41 covalent SING C18 H41 ? bmse001009 1 42 covalent SING C19 C20 ? bmse001009 1 43 covalent DOUB C19 C25 ? bmse001009 1 44 covalent SING C20 H42 ? bmse001009 1 45 covalent SING C20 H43 ? bmse001009 1 46 covalent SING C21 C24 ? bmse001009 1 47 covalent SING C21 H44 ? bmse001009 1 48 covalent SING C21 H45 ? bmse001009 1 49 covalent SING C22 H46 ? bmse001009 1 50 covalent SING C22 H47 ? bmse001009 1 51 covalent SING C22 H48 ? bmse001009 1 52 covalent SING C23 C27 ? bmse001009 1 53 covalent SING C24 C26 ? bmse001009 1 54 covalent SING C24 H50 ? bmse001009 1 55 covalent SING C24 H51 ? bmse001009 1 56 covalent SING C25 C26 ? bmse001009 1 57 covalent SING C25 H53 ? bmse001009 1 58 covalent SING C27 H54 ? bmse001009 1 59 covalent SING C27 H55 ? bmse001009 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" ? bmse001009 1 yes PubChem 31378 cid ? Fludrocortisone ? "matching entry" ? bmse001009 1 yes CAS 127-31-1 ? ? Fludrocortisone ? "matching entry" ? bmse001009 1 yes MMCD cq_04114 ? ? Fludrocortisone ? "matching entry" ? bmse001009 1 yes "EC Number" 204-833-2 ? ? Fludrocortisone ? "matching entry" ? bmse001009 1 no PubChem 9217 sid ? Fludrocortisone ? "matching entry" ? bmse001009 1 no PubChem 56352851 sid ? Fludrocortisone ? "matching entry" ? bmse001009 1 no PubChem 24702328 sid ? Fludrocortisone ? "matching entry" ? bmse001009 1 no "CAS Registry" 127-31-1 "registry number" ? Fludrocortisone ? "matching entry" ? bmse001009 1 no ChEBI CHEBI:50885 ? ? Fludrocortisone ? "matching entry" ? bmse001009 1 no KEGG C07004 "compound ID" ? Fludrocortisone ? "matching entry" ? bmse001009 1 no LipidMAPS LMST02030103 ? ? Fludrocortisone ? "matching entry" ? bmse001009 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 bmse001009 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001009 _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 ? bmse001009 1 2 DMSO ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse001009 1 3 TMS ? ? ? ? Reference 0.05 ? ? mM ? ? ? ? bmse001009 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 bmse001009 _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 bmse001009 1 temperature 298 ? K bmse001009 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse001009 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse001009 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse001009 1 Processing bmse001009 1 "Data analysis" bmse001009 1 "Peak picking" bmse001009 1 stop_ save_ save_Bruker_DMX_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_600 _NMR_spectrometer.Entry_ID bmse001009 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 600 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse001009 _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_600 ? ? bmse001009 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse001009 1 3 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse001009 1 4 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse001009 1 5 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse001009 1 6 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse001009 1 7 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse001009 1 8 "2D [1H,13C]-HMQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse001009 1 9 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse001009 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/bmse001009/1H/* "Time-domain (raw spectral data)" ? bmse001009 1 1 standards/fludrocortisone/nmr/bmse001009/spectra_png/1H/00.png "Spectral image" ? bmse001009 1 1 standards/fludrocortisone/nmr/bmse001009/spectra_png/1H/01.png "Spectral image" ? bmse001009 1 1 standards/fludrocortisone/nmr/bmse001009/spectra_png/1H/02.png "Spectral image" ? bmse001009 1 1 standards/fludrocortisone/nmr/bmse001009/spectra_png/1H/03.png "Spectral image" ? bmse001009 1 2 standards/fludrocortisone/nmr/bmse001009/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse001009 1 2 standards/fludrocortisone/nmr/bmse001009/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse001009 1 2 standards/fludrocortisone/nmr/bmse001009/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse001009 1 3 standards/fludrocortisone/nmr/bmse001009/DEPT_90/* "Time-domain (raw spectral data)" ? bmse001009 1 3 standards/fludrocortisone/nmr/bmse001009/spectra_png/DEPT_90/00.png "Spectral image" ? bmse001009 1 3 standards/fludrocortisone/nmr/bmse001009/spectra_png/DEPT_90/01.png "Spectral image" ? bmse001009 1 3 standards/fludrocortisone/nmr/bmse001009/spectra_png/DEPT_90/02.png "Spectral image" ? bmse001009 1 4 standards/fludrocortisone/nmr/bmse001009/DEPT_135/* "Time-domain (raw spectral data)" ? bmse001009 1 4 standards/fludrocortisone/nmr/bmse001009/spectra_png/DEPT_135/00.png "Spectral image" ? bmse001009 1 4 standards/fludrocortisone/nmr/bmse001009/spectra_png/DEPT_135/01.png "Spectral image" ? bmse001009 1 5 standards/fludrocortisone/nmr/bmse001009/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse001009 1 5 standards/fludrocortisone/nmr/bmse001009/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse001009 1 5 standards/fludrocortisone/nmr/bmse001009/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse001009 1 6 standards/fludrocortisone/nmr/bmse001009/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse001009 1 6 standards/fludrocortisone/nmr/bmse001009/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse001009 1 6 standards/fludrocortisone/nmr/bmse001009/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse001009 1 7 standards/fludrocortisone/nmr/bmse001009/HH_COSY/* "Time-domain (raw spectral data)" ? bmse001009 1 7 standards/fludrocortisone/nmr/bmse001009/spectra_png/HH_COSY/00.png "Spectral image" ? bmse001009 1 7 standards/fludrocortisone/nmr/bmse001009/spectra_png/HH_COSY/01.png "Spectral image" ? bmse001009 1 8 standards/fludrocortisone/nmr/bmse001009/1H_13C_HMQC/* "Time-domain (raw spectral data)" ? bmse001009 1 8 standards/fludrocortisone/nmr/bmse001009/spectra_png/1H_13C_HMQC/00.png "Spectral image" ? bmse001009 1 8 standards/fludrocortisone/nmr/bmse001009/spectra_png/1H_13C_HMQC/01.png "Spectral image" ? bmse001009 1 9 standards/fludrocortisone/nmr/bmse001009/1H_13C_HSQC_SW_small/* "Time-domain (raw spectral data)" ? bmse001009 1 9 standards/fludrocortisone/nmr/bmse001009/spectra_png/1H_13C_HSQC_SW_small/00.png "Spectral image" ? bmse001009 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 bmse001009 _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 ? ? ? bmse001009 1 C 13 TMS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse001009 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 bmse001009 _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" ? 9615.38461538462 ? ? bmse001009 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 ? ? bmse001009 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 ? ? bmse001009 1 2 ? ? bmse001009 1 3 ? ? bmse001009 1 4 ? ? bmse001009 1 5 ? ? bmse001009 1 6 ? ? bmse001009 1 7 ? ? bmse001009 1 8 ? ? bmse001009 1 9 ? ? bmse001009 1 10 ? ? bmse001009 1 11 ? ? bmse001009 1 12 ? ? bmse001009 1 13 ? ? bmse001009 1 14 ? ? bmse001009 1 15 ? ? bmse001009 1 16 ? ? bmse001009 1 17 ? ? bmse001009 1 18 ? ? bmse001009 1 19 ? ? bmse001009 1 20 ? ? bmse001009 1 21 ? ? bmse001009 1 22 ? ? bmse001009 1 23 ? ? bmse001009 1 24 ? ? bmse001009 1 25 ? ? bmse001009 1 26 ? ? bmse001009 1 27 ? ? bmse001009 1 28 ? ? bmse001009 1 29 ? ? bmse001009 1 30 ? ? bmse001009 1 31 ? ? bmse001009 1 32 ? ? bmse001009 1 33 ? ? bmse001009 1 34 ? ? bmse001009 1 35 ? ? bmse001009 1 36 ? ? bmse001009 1 37 ? ? bmse001009 1 38 ? ? bmse001009 1 39 ? ? bmse001009 1 40 ? ? bmse001009 1 41 ? ? bmse001009 1 42 ? ? bmse001009 1 43 ? ? bmse001009 1 44 ? ? bmse001009 1 45 ? ? bmse001009 1 46 ? ? bmse001009 1 47 ? ? bmse001009 1 48 ? ? bmse001009 1 49 ? ? bmse001009 1 50 ? ? bmse001009 1 51 ? ? bmse001009 1 52 ? ? bmse001009 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 0.75 ? Height bmse001009 1 2 0.74 ? Height bmse001009 1 3 1.08 ? Height bmse001009 1 4 0.32 ? Height bmse001009 1 5 0.31 ? Height bmse001009 1 6 0.23 ? Height bmse001009 1 7 0.24 ? Height bmse001009 1 8 0.29 ? Height bmse001009 1 9 0.26 ? Height bmse001009 1 10 0.19 ? Height bmse001009 1 11 0.45 ? Height bmse001009 1 12 0.34 ? Height bmse001009 1 13 0.31 ? Height bmse001009 1 14 0.29 ? Height bmse001009 1 15 0.13 ? Height bmse001009 1 16 0.14 ? Height bmse001009 1 17 0.23 ? Height bmse001009 1 18 0.37 ? Height bmse001009 1 19 0.27 ? Height bmse001009 1 20 0.28 ? Height bmse001009 1 21 0.28 ? Height bmse001009 1 22 0.11 ? Height bmse001009 1 23 0.10 ? Height bmse001009 1 24 0.20 ? Height bmse001009 1 25 0.26 ? Height bmse001009 1 26 0.19 ? Height bmse001009 1 27 0.07 ? Height bmse001009 1 28 0.06 ? Height bmse001009 1 29 0.18 ? Height bmse001009 1 30 0.18 ? Height bmse001009 1 31 0.15 ? Height bmse001009 1 32 0.17 ? Height bmse001009 1 33 0.17 ? Height bmse001009 1 34 0.06 ? Height bmse001009 1 35 0.17 ? Height bmse001009 1 36 0.18 ? Height bmse001009 1 37 0.09 ? Height bmse001009 1 38 3.80 ? Height bmse001009 1 39 0.44 ? Height bmse001009 1 40 0.44 ? Height bmse001009 1 41 0.24 ? Height bmse001009 1 42 0.15 ? Height bmse001009 1 43 0.14 ? Height bmse001009 1 44 0.06 ? Height bmse001009 1 45 0.05 ? Height bmse001009 1 46 0.05 ? Height bmse001009 1 47 0.15 ? Height bmse001009 1 48 0.14 ? Height bmse001009 1 49 0.15 ? Height bmse001009 1 50 0.13 ? Height bmse001009 1 51 0.04 ? Height bmse001009 1 52 3.46 ? Height bmse001009 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 5.6740 ? bmse001009 1 2 1 5.6721 ? bmse001009 1 3 1 5.3040 ? bmse001009 1 4 1 5.0015 ? bmse001009 1 5 1 4.9975 ? bmse001009 1 6 1 4.5344 ? bmse001009 1 7 1 4.5244 ? bmse001009 1 8 1 4.5023 ? bmse001009 1 9 1 4.4925 ? bmse001009 1 10 1 4.1353 ? bmse001009 1 11 1 4.1164 ? bmse001009 1 12 1 4.1067 ? bmse001009 1 13 1 4.0844 ? bmse001009 1 14 1 4.0748 ? bmse001009 1 15 1 2.6002 ? bmse001009 1 16 1 2.5959 ? bmse001009 1 17 1 2.5817 ? bmse001009 1 18 1 2.5762 ? bmse001009 1 19 1 2.5720 ? bmse001009 1 20 1 2.5575 ? bmse001009 1 21 1 2.5524 ? bmse001009 1 22 1 2.5381 ? bmse001009 1 23 1 2.5273 ? bmse001009 1 24 1 2.5143 ? bmse001009 1 25 1 2.5113 ? bmse001009 1 26 1 2.5083 ? bmse001009 1 27 1 2.4632 ? bmse001009 1 28 1 2.4505 ? bmse001009 1 29 1 2.4375 ? bmse001009 1 30 1 2.4287 ? bmse001009 1 31 1 1.7325 ? bmse001009 1 32 1 1.7212 ? bmse001009 1 33 1 1.7108 ? bmse001009 1 34 1 1.6380 ? bmse001009 1 35 1 1.6227 ? bmse001009 1 36 1 1.6095 ? bmse001009 1 37 1 1.5899 ? bmse001009 1 38 1 1.4838 ? bmse001009 1 39 1 1.4490 ? bmse001009 1 40 1 1.4307 ? bmse001009 1 41 1 1.4085 ? bmse001009 1 42 1 1.3898 ? bmse001009 1 43 1 1.3813 ? bmse001009 1 44 1 1.3687 ? bmse001009 1 45 1 1.3599 ? bmse001009 1 46 1 1.3040 ? bmse001009 1 47 1 1.2848 ? bmse001009 1 48 1 1.2745 ? bmse001009 1 49 1 1.2652 ? bmse001009 1 50 1 1.2547 ? bmse001009 1 51 1 1.2357 ? bmse001009 1 52 1 0.7442 ? bmse001009 1 stop_ save_