data_bmse001009 ####################### # Entry information # ####################### 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 2013-03-06 _Entry.Original_release_date 2012-09-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1.1.21 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE001009 _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.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 2012-09-21 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse001009 3 2013-03-06 2012-09-21 update BMRB 'Added PubChem SID 160963328 to database loop' bmse001009 4 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001009 5 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001009 stop_ save_ ############### # Citations # ############### 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 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. 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_ ############################################# # Molecular system (assembly) description # ############################################# 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.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Fludrocortisone 1 $Fludrocortisone yes native no no bmse001009 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Fludrocortisone _Entity.Sf_category entity _Entity.Sf_framecode Fludrocortisone _Entity.Entry_ID bmse001009 _Entity.ID 1 _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_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 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.Organism_name_scientific _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Fludrocortisone 'not applicable' bmse001009 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 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.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Fludrocortisone 'chemical synthesis' bmse001009 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse001009 _Chem_comp.ID 1 _Chem_comp.Name Fludrocortisone _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000987 _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.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 bmse001009.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001009.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 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_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/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 ; INCHI na na bmse001009 1 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 INCHI ALATIS 3.003 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.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID F22 F 5.0182 0.3722 1 bmse001009 1 O27 O 8.0319 1.8625 2 bmse001009 1 O25 O 4.7950 1.1062 3 bmse001009 1 O26 O 9.0465 2.4920 4 bmse001009 1 O23 O 10.8722 1.6754 5 bmse001009 1 O24 O 2.0000 -2.4462 6 bmse001009 1 C19 C 7.3931 0.6062 7 bmse001009 1 C14 C 7.3931 -0.3938 8 bmse001009 1 C15 C 6.5271 -0.8938 9 bmse001009 1 C21 C 5.6610 -0.3938 10 bmse001009 1 C20 C 8.3393 0.9109 11 bmse001009 1 C10 C 6.5271 1.1062 12 bmse001009 1 C18 C 4.7510 -0.9007 13 bmse001009 1 C16 C 5.6610 0.6062 14 bmse001009 1 C6 C 8.3393 -0.6986 15 bmse001009 1 C8 C 8.9229 0.1062 16 bmse001009 1 C4 C 6.5431 -1.9353 17 bmse001009 1 C2 C 7.3931 1.6062 18 bmse001009 1 C12 C 4.7430 -1.9423 19 bmse001009 1 C3 C 5.6451 -2.4631 20 bmse001009 1 C7 C 3.8242 -0.3366 21 bmse001009 1 C1 C 4.4163 0.0416 22 bmse001009 1 C17 C 9.1493 1.4973 23 bmse001009 1 C5 C 2.8763 -0.8645 24 bmse001009 1 C9 C 3.8076 -2.4920 25 bmse001009 1 C13 C 2.8680 -1.9495 26 bmse001009 1 C11 C 10.0622 1.0890 27 bmse001009 1 H51 H 7.4830 -1.2390 28 bmse001009 1 H52 H 7.2664 -1.3131 29 bmse001009 1 H47 H 6.9256 1.5811 30 bmse001009 1 H48 H 6.1285 1.5811 31 bmse001009 1 H53 H 5.6610 1.2262 32 bmse001009 1 H40 H 8.0883 -1.2655 33 bmse001009 1 H41 H 8.8767 -1.0078 34 bmse001009 1 H44 H 9.3838 -0.3086 35 bmse001009 1 H45 H 9.3838 0.5209 36 bmse001009 1 H36 H 6.7612 -2.5157 37 bmse001009 1 H37 H 7.1523 -1.8198 38 bmse001009 1 H31 H 8.0131 1.6062 39 bmse001009 1 H33 H 7.3931 2.2262 40 bmse001009 1 H32 H 6.7731 1.6062 41 bmse001009 1 H34 H 5.2478 -2.9390 42 bmse001009 1 H35 H 6.0460 -2.9360 43 bmse001009 1 H42 H 4.2324 0.1301 44 bmse001009 1 H43 H 3.4343 0.1455 45 bmse001009 1 H28 H 5.0005 0.2492 46 bmse001009 1 H30 H 4.2087 0.6259 47 bmse001009 1 H29 H 3.8320 -0.1659 48 bmse001009 1 H56 H 8.4476 2.3225 49 bmse001009 1 H38 H 2.6718 -0.2792 50 bmse001009 1 H39 H 2.2647 -0.9659 51 bmse001009 1 H55 H 4.7950 1.7262 52 bmse001009 1 H46 H 3.8100 -3.1120 53 bmse001009 1 H49 H 9.7146 0.5756 54 bmse001009 1 H50 H 10.5074 0.6575 55 bmse001009 1 H54 H 11.4382 1.4222 56 bmse001009 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID F22 F1 BMRB bmse001009 1 O27 O2 BMRB bmse001009 1 O25 O3 BMRB bmse001009 1 O26 O4 BMRB bmse001009 1 O23 O5 BMRB bmse001009 1 O24 O6 BMRB bmse001009 1 C19 C7 BMRB bmse001009 1 C14 C8 BMRB bmse001009 1 C15 C9 BMRB bmse001009 1 C21 C10 BMRB bmse001009 1 C20 C11 BMRB bmse001009 1 C10 C12 BMRB bmse001009 1 C18 C13 BMRB bmse001009 1 C16 C14 BMRB bmse001009 1 C6 C15 BMRB bmse001009 1 C8 C16 BMRB bmse001009 1 C4 C17 BMRB bmse001009 1 C2 C18 BMRB bmse001009 1 C12 C19 BMRB bmse001009 1 C3 C20 BMRB bmse001009 1 C7 C21 BMRB bmse001009 1 C1 C22 BMRB bmse001009 1 C17 C23 BMRB bmse001009 1 C5 C24 BMRB bmse001009 1 C9 C25 BMRB bmse001009 1 C13 C26 BMRB bmse001009 1 C11 C27 BMRB bmse001009 1 H51 H28 BMRB bmse001009 1 H52 H29 BMRB bmse001009 1 H47 H30 BMRB bmse001009 1 H48 H31 BMRB bmse001009 1 H53 H32 BMRB bmse001009 1 H40 H33 BMRB bmse001009 1 H41 H34 BMRB bmse001009 1 H44 H35 BMRB bmse001009 1 H45 H36 BMRB bmse001009 1 H36 H37 BMRB bmse001009 1 H37 H38 BMRB bmse001009 1 H31 H39 BMRB bmse001009 1 H33 H40 BMRB bmse001009 1 H32 H41 BMRB bmse001009 1 H34 H42 BMRB bmse001009 1 H35 H43 BMRB bmse001009 1 H42 H44 BMRB bmse001009 1 H43 H45 BMRB bmse001009 1 H28 H46 BMRB bmse001009 1 H30 H47 BMRB bmse001009 1 H29 H48 BMRB bmse001009 1 H56 H49 BMRB bmse001009 1 H38 H50 BMRB bmse001009 1 H39 H51 BMRB bmse001009 1 H55 H52 BMRB bmse001009 1 H46 H53 BMRB bmse001009 1 H49 H54 BMRB bmse001009 1 H50 H55 BMRB bmse001009 1 H54 H56 BMRB bmse001009 1 F22 F22 ALATIS bmse001009 1 O27 O27 ALATIS bmse001009 1 O25 O25 ALATIS bmse001009 1 O26 O26 ALATIS bmse001009 1 O23 O23 ALATIS bmse001009 1 O24 O24 ALATIS bmse001009 1 C19 C19 ALATIS bmse001009 1 C14 C14 ALATIS bmse001009 1 C15 C15 ALATIS bmse001009 1 C21 C21 ALATIS bmse001009 1 C20 C20 ALATIS bmse001009 1 C10 C10 ALATIS bmse001009 1 C18 C18 ALATIS bmse001009 1 C16 C16 ALATIS bmse001009 1 C6 C6 ALATIS bmse001009 1 C8 C8 ALATIS bmse001009 1 C4 C4 ALATIS bmse001009 1 C2 C2 ALATIS bmse001009 1 C12 C12 ALATIS bmse001009 1 C3 C3 ALATIS bmse001009 1 C7 C7 ALATIS bmse001009 1 C1 C1 ALATIS bmse001009 1 C17 C17 ALATIS bmse001009 1 C5 C5 ALATIS bmse001009 1 C9 C9 ALATIS bmse001009 1 C13 C13 ALATIS bmse001009 1 C11 C11 ALATIS bmse001009 1 H51 H51 ALATIS bmse001009 1 H52 H52 ALATIS bmse001009 1 H47 H47 ALATIS bmse001009 1 H48 H48 ALATIS bmse001009 1 H53 H53 ALATIS bmse001009 1 H40 H40 ALATIS bmse001009 1 H41 H41 ALATIS bmse001009 1 H44 H44 ALATIS bmse001009 1 H45 H45 ALATIS bmse001009 1 H36 H36 ALATIS bmse001009 1 H37 H37 ALATIS bmse001009 1 H31 H31 ALATIS bmse001009 1 H33 H33 ALATIS bmse001009 1 H32 H32 ALATIS bmse001009 1 H34 H34 ALATIS bmse001009 1 H35 H35 ALATIS bmse001009 1 H42 H42 ALATIS bmse001009 1 H43 H43 ALATIS bmse001009 1 H28 H28 ALATIS bmse001009 1 H30 H30 ALATIS bmse001009 1 H29 H29 ALATIS bmse001009 1 H56 H56 ALATIS bmse001009 1 H38 H38 ALATIS bmse001009 1 H39 H39 ALATIS bmse001009 1 H55 H55 ALATIS bmse001009 1 H46 H46 ALATIS bmse001009 1 H49 H49 ALATIS bmse001009 1 H50 H50 ALATIS bmse001009 1 H54 H54 ALATIS 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C21 F22 bmse001009 1 2 covalent SING C20 O27 bmse001009 1 3 covalent SING O27 H56 bmse001009 1 4 covalent SING C16 O25 bmse001009 1 5 covalent SING O25 H55 bmse001009 1 6 covalent DOUB O26 C17 bmse001009 1 7 covalent SING O23 C11 bmse001009 1 8 covalent SING O23 H54 bmse001009 1 9 covalent DOUB O24 C13 bmse001009 1 10 covalent SING C19 C14 bmse001009 1 11 covalent SING C19 C20 bmse001009 1 12 covalent SING C19 C10 bmse001009 1 13 covalent SING C19 C2 bmse001009 1 14 covalent SING C14 C15 bmse001009 1 15 covalent SING C14 C6 bmse001009 1 16 covalent SING C14 H51 bmse001009 1 17 covalent SING C15 C21 bmse001009 1 18 covalent SING C15 C4 bmse001009 1 19 covalent SING C15 H52 bmse001009 1 20 covalent SING C21 C18 bmse001009 1 21 covalent SING C21 C16 bmse001009 1 22 covalent SING C20 C8 bmse001009 1 23 covalent SING C20 C17 bmse001009 1 24 covalent SING C10 C16 bmse001009 1 25 covalent SING C10 H47 bmse001009 1 26 covalent SING C10 H48 bmse001009 1 27 covalent SING C18 C12 bmse001009 1 28 covalent SING C18 C7 bmse001009 1 29 covalent SING C18 C1 bmse001009 1 30 covalent SING C16 H53 bmse001009 1 31 covalent SING C6 C8 bmse001009 1 32 covalent SING C6 H40 bmse001009 1 33 covalent SING C6 H41 bmse001009 1 34 covalent SING C8 H44 bmse001009 1 35 covalent SING C8 H45 bmse001009 1 36 covalent SING C4 C3 bmse001009 1 37 covalent SING C4 H36 bmse001009 1 38 covalent SING C4 H37 bmse001009 1 39 covalent SING C2 H31 bmse001009 1 40 covalent SING C2 H33 bmse001009 1 41 covalent SING C2 H32 bmse001009 1 42 covalent SING C12 C3 bmse001009 1 43 covalent DOUB C12 C9 bmse001009 1 44 covalent SING C3 H34 bmse001009 1 45 covalent SING C3 H35 bmse001009 1 46 covalent SING C7 C5 bmse001009 1 47 covalent SING C7 H42 bmse001009 1 48 covalent SING C7 H43 bmse001009 1 49 covalent SING C1 H28 bmse001009 1 50 covalent SING C1 H30 bmse001009 1 51 covalent SING C1 H29 bmse001009 1 52 covalent SING C17 C11 bmse001009 1 53 covalent SING C5 C13 bmse001009 1 54 covalent SING C5 H38 bmse001009 1 55 covalent SING C5 H39 bmse001009 1 56 covalent SING C9 C13 bmse001009 1 57 covalent SING C9 H46 bmse001009 1 58 covalent SING C11 H49 bmse001009 1 59 covalent SING C11 H50 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_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 160963328 sid Fludrocortisone 'matching entry' bmse001009 1 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_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## 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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse001009 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a pH bmse001009 1 temperature 298 K bmse001009 1 stop_ save_ ############################ # Computer software used # ############################ 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 loop_ _Vendor.Name _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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_600 _NMR_spectrometer.Entry_ID bmse001009 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse001009 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 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.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse001009 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse001009 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse001009 1 1 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse001009 1 1 03.png image/png nmr/set01/spectra/1H 'Spectral image' bmse001009 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse001009 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse001009 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse001009 1 3 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse001009 1 3 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse001009 1 3 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse001009 1 3 02.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse001009 1 4 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse001009 1 4 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse001009 1 4 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse001009 1 5 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse001009 1 5 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse001009 1 5 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse001009 1 6 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse001009 1 6 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse001009 1 6 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse001009 1 7 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse001009 1 7 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse001009 1 7 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse001009 1 8 1H_13C_HMQC text/directory nmr/set01/ 'NMR experiment directory' bmse001009 1 8 00.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse001009 1 8 01.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse001009 1 9 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse001009 1 9 00.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse001009 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse001009 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse001009 1 C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse001009 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 9615.38461538462 bmse001009 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse001009 1 stop_ loop_ _Spectral_transition.ID _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.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.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_