data_bmse000472 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000472 _Entry.Title 17-alpha-hydroxyprogesterone _Entry.Version_type original _Entry.Submission_date 2008-04-18 _Entry.Accession_date 2008-04-18 _Entry.Last_release_date 2008-04-18 _Entry.Original_release_date 2008-04-18 _Entry.Origination author _Entry.NMR_STAR_version 'NMR STAR v3.1' _Entry.Original_NMR_STAR_version 'NMR STAR v3.1' _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name 17_alpha_hydroxyprogesterone loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre ? ? bmse000472 2 Mark Anderson E. ? bmse000472 3 John Markley L. ? bmse000472 stop_ loop_ _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID metabolomics "Madison Metabolomics Consortium" MMC bmse000472 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID ? ? bmse000472 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID ? ? bmse000472 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2008-04-18 2008-04-18 original BMRB "Original spectra from MMC" bmse000472 stop_ save_ save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID bmse000472 _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. ? bmse000472 1 2 T. Barrett T. ? ? bmse000472 1 3 D. Benson D. A. ? bmse000472 1 4 S. Bryant S. H. ? bmse000472 1 5 K. Canese K. ? ? bmse000472 1 6 V. Chetvenin V. ? ? bmse000472 1 7 D. Church D. M. ? bmse000472 1 8 M. DiCuccio M. ? ? bmse000472 1 9 R. Edgar R. ? ? bmse000472 1 10 S. Federhen S. ? ? bmse000472 1 11 L. Geer L. Y. ? bmse000472 1 12 W. Helmberg W. ? ? bmse000472 1 13 Y. Kapustin Y. ? ? bmse000472 1 14 D. Kenton D. L. ? bmse000472 1 15 O. Khovayko O. ? ? bmse000472 1 16 D. Lipman D. J. ? bmse000472 1 17 T. Madden T. L. ? bmse000472 1 18 D. Maglott D. R. ? bmse000472 1 19 J. Ostell J. ? ? bmse000472 1 20 K. Pruitt K. D. ? bmse000472 1 21 G. Schuler G. D. ? bmse000472 1 22 L. Schriml L. M. ? bmse000472 1 23 E. Sequeira E. ? ? bmse000472 1 24 S. Sherry S. T. ? bmse000472 1 25 K. Sirotkin K. ? ? bmse000472 1 26 A. Souvorov A. ? ? bmse000472 1 27 G. Starchenko G. ? ? bmse000472 1 28 T. Suzek T. O. ? bmse000472 1 29 R. Tatusov R. ? ? bmse000472 1 30 T. Tatusova T. A. ? bmse000472 1 31 L. Bagner L. ? ? bmse000472 1 32 E. Yaschenko E. ? ? bmse000472 1 stop_ save_ save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID bmse000472 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 17-alpha-hydroxyprogesterone _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 bmse000472 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000472 _Chem_comp.ID 1 _Chem_comp.Name 17-alpha-hydroxyprogesterone _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000472 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 ; _Chem_comp.PDB_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 ? _Chem_comp.Aromatic ? _Chem_comp.Empirical_formula 'C21 H30 O3' _Chem_comp.Formula_weight 330.4611 _Chem_comp.Formula_mono_iso_wt_nat 330.2194948293 _Chem_comp.Formula_mono_iso_wt_13C 351.2899464231 _Chem_comp.Formula_mono_iso_wt_15N 330.2194948293 _Chem_comp.Formula_mono_iso_wt_13C_15N 351.2899464231 _Chem_comp.Image_file_name ? _Chem_comp.Image_file_format ? _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name ? _Chem_comp.Struct_file_format ? _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 Pregn-4-ene-3,20-dione-17-ol synonym bmse000472 1 17alpha-Hydroxyprogesterone synonym bmse000472 1 delta(4)-Pregnene-17alpha-ol-3,20-dione synonym bmse000472 1 Hydroxyprogesterone synonym bmse000472 1 17-Hydroxyprogesterone synonym bmse000472 1 "Idrossiprogesterone [DCIT]" synonym bmse000472 1 17alpha-Hydroxy-progesterone synonym bmse000472 1 Delta4-Pregnen-17alpha-ol-3,20-dione synonym bmse000472 1 "Pregn-4-ene-3,20-dione, 17-hydroxy-" synonym bmse000472 1 Proluton synonym bmse000472 1 Gestageno synonym bmse000472 1 Prodix synonym bmse000472 1 "Gestageno gador" synonym bmse000472 1 17-hydroxypregn-4-ene-3,20-dione synonym bmse000472 1 Setaderm synonym bmse000472 1 4-Pregnen-17a-ol-3,20-dione synonym bmse000472 1 alpha-17Hydroxypregn-4-ene-3,20-dione synonym bmse000472 1 H5752_SIGMA synonym bmse000472 1 "pregn-4-ene-3,20-dione, 17-hydroxy-" synonym bmse000472 1 17-hydroxyprogesterone synonym bmse000472 1 17-Hydroxypregn-4-ene-3,20-dione synonym bmse000472 1 "U 3096" synonym bmse000472 1 ZINC03875457 synonym bmse000472 1 hydroxyprogesterone synonym bmse000472 1 "Hydroxyprogesteronum [INN-Latin]" synonym bmse000472 1 Oxiprogesteronum synonym bmse000472 1 4-Pregnen-17alpha-ol-3,20-dione synonym bmse000472 1 17ALPHA-HYDROXYPROGESTERONE synonym bmse000472 1 Prodox synonym bmse000472 1 EU-0100565 synonym bmse000472 1 17alpha-Hydroxy-4-pregnene-3,20-dione synonym bmse000472 1 Lopac0_000565 synonym bmse000472 1 "Hidroxiprogesterona [INN-Spanish]" synonym bmse000472 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 17-alpha-hydroxyprogesterone PUBCHEM_IUPAC_NAME bmse000472 1 17-alpha-hydroxyprogesterone PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000472 1 17-alpha-hydroxyprogesterone PUBCHEM_IUPAC_OPENEYE_NAME bmse000472 1 17-alpha-hydroxyprogesterone PUBCHEM_IUPAC_CAS_NAME bmse000472 1 17-alpha-hydroxyprogesterone PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000472 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O bmse000472 1 Isomeric CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O bmse000472 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Chirality _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O1 O 8.0319 1.8625 ? ? ? ? bmse000472 1 O2 O 9.0465 2.4920 ? ? ? ? bmse000472 1 O3 O 2.0000 -2.4462 ? ? ? ? bmse000472 1 C4 C 7.3931 0.6062 ? ? ? ? bmse000472 1 C5 C 7.3931 -0.3938 ? ? ? ? bmse000472 1 C6 C 6.5271 -0.8938 ? ? ? ? bmse000472 1 C7 C 5.6610 -0.3938 ? ? ? ? bmse000472 1 C8 C 8.3393 0.9109 ? ? ? ? bmse000472 1 C9 C 4.7510 -0.9007 ? ? ? ? bmse000472 1 C10 C 6.5271 1.1062 ? ? ? ? bmse000472 1 C11 C 5.6610 0.6062 ? ? ? ? bmse000472 1 C12 C 8.3393 -0.6986 ? ? ? ? bmse000472 1 C13 C 8.9229 0.1062 ? ? ? ? bmse000472 1 C14 C 6.5431 -1.9353 ? ? ? ? bmse000472 1 C15 C 7.3931 1.6062 ? ? ? ? bmse000472 1 C16 C 4.7430 -1.9423 ? ? ? ? bmse000472 1 C17 C 5.6451 -2.4631 ? ? ? ? bmse000472 1 C18 C 3.8242 -0.3366 ? ? ? ? bmse000472 1 C19 C 4.7587 0.0993 ? ? ? ? bmse000472 1 C20 C 9.1493 1.4973 ? ? ? ? bmse000472 1 C21 C 2.8763 -0.8645 ? ? ? ? bmse000472 1 C22 C 3.8076 -2.4920 ? ? ? ? bmse000472 1 C23 C 2.8679 -1.9495 ? ? ? ? bmse000472 1 C24 C 10.0622 1.0890 ? ? ? ? bmse000472 1 H25 H 7.4777 -1.1893 ? ? ? ? bmse000472 1 H26 H 7.2229 -1.2885 ? ? ? ? bmse000472 1 H27 H 6.3539 0.0062 ? ? ? ? bmse000472 1 H28 H 6.1285 1.5811 ? ? ? ? bmse000472 1 H29 H 6.9256 1.5811 ? ? ? ? bmse000472 1 H30 H 5.0505 0.4985 ? ? ? ? bmse000472 1 H31 H 5.4490 1.1888 ? ? ? ? bmse000472 1 H32 H 8.0883 -1.2655 ? ? ? ? bmse000472 1 H33 H 8.8767 -1.0078 ? ? ? ? bmse000472 1 H34 H 9.3838 -0.3086 ? ? ? ? bmse000472 1 H35 H 9.3838 0.5209 ? ? ? ? bmse000472 1 H36 H 7.1523 -1.8198 ? ? ? ? bmse000472 1 H37 H 6.7611 -2.5157 ? ? ? ? bmse000472 1 H38 H 6.7731 1.6062 ? ? ? ? bmse000472 1 H39 H 7.3931 2.2262 ? ? ? ? bmse000472 1 H40 H 8.0131 1.6062 ? ? ? ? bmse000472 1 H41 H 6.0460 -2.9360 ? ? ? ? bmse000472 1 H42 H 5.2478 -2.9391 ? ? ? ? bmse000472 1 H43 H 3.4343 0.1455 ? ? ? ? bmse000472 1 H44 H 4.2324 0.1301 ? ? ? ? bmse000472 1 H45 H 4.1388 0.1041 ? ? ? ? bmse000472 1 H46 H 4.7635 0.7193 ? ? ? ? bmse000472 1 H47 H 5.3787 0.0945 ? ? ? ? bmse000472 1 H48 H 8.4476 2.3225 ? ? ? ? bmse000472 1 H49 H 2.6718 -0.2792 ? ? ? ? bmse000472 1 H50 H 2.2647 -0.9659 ? ? ? ? bmse000472 1 H51 H 3.8100 -3.1120 ? ? ? ? bmse000472 1 H52 H 10.3153 1.6549 ? ? ? ? bmse000472 1 H53 H 10.6281 0.8358 ? ? ? ? bmse000472 1 H54 H 9.8090 0.5230 ? ? ? ? bmse000472 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O1 O1 ? bmse000472 1 O2 O2 ? bmse000472 1 O3 O3 ? bmse000472 1 C4 C4 ? bmse000472 1 C5 C5 ? bmse000472 1 C6 C6 ? bmse000472 1 C7 C7 ? bmse000472 1 C8 C8 ? bmse000472 1 C9 C9 ? bmse000472 1 C10 C10 ? bmse000472 1 C11 C11 ? bmse000472 1 C12 C12 ? bmse000472 1 C13 C13 ? bmse000472 1 C14 C14 ? bmse000472 1 C15 C15 ? bmse000472 1 C16 C16 ? bmse000472 1 C17 C17 ? bmse000472 1 C18 C18 ? bmse000472 1 C19 C19 ? bmse000472 1 C20 C20 ? bmse000472 1 C21 C21 ? bmse000472 1 C22 C22 ? bmse000472 1 C23 C23 ? bmse000472 1 C24 C24 ? bmse000472 1 H25 H25 ? bmse000472 1 H26 H26 ? bmse000472 1 H27 H27 ? bmse000472 1 H28 H28 ? bmse000472 1 H29 H29 ? bmse000472 1 H30 H30 ? bmse000472 1 H31 H31 ? bmse000472 1 H32 H32 ? bmse000472 1 H33 H33 ? bmse000472 1 H34 H34 ? bmse000472 1 H35 H35 ? bmse000472 1 H36 H36 ? bmse000472 1 H37 H37 ? bmse000472 1 H38 H38 ? bmse000472 1 H39 H39 ? bmse000472 1 H40 H40 ? bmse000472 1 H41 H41 ? bmse000472 1 H42 H42 ? bmse000472 1 H43 H43 ? bmse000472 1 H44 H44 ? bmse000472 1 H45 H45 ? bmse000472 1 H46 H46 ? bmse000472 1 H47 H47 ? bmse000472 1 H48 H48 ? bmse000472 1 H49 H49 ? bmse000472 1 H50 H50 ? bmse000472 1 H51 H51 ? bmse000472 1 H52 H52 ? bmse000472 1 H53 H53 ? bmse000472 1 H54 H54 ? bmse000472 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 C8 O1 ? bmse000472 1 2 covalent SING O1 H48 ? bmse000472 1 3 covalent DOUB O2 C20 ? bmse000472 1 4 covalent DOUB O3 C23 ? bmse000472 1 5 covalent SING C4 C5 ? bmse000472 1 6 covalent SING C4 C8 ? bmse000472 1 7 covalent SING C4 C10 ? bmse000472 1 8 covalent SING C4 C15 ? bmse000472 1 9 covalent SING C5 C6 ? bmse000472 1 10 covalent SING C5 C12 ? bmse000472 1 11 covalent SING C5 H25 ? bmse000472 1 12 covalent SING C6 C7 ? bmse000472 1 13 covalent SING C6 C14 ? bmse000472 1 14 covalent SING C6 H26 ? bmse000472 1 15 covalent SING C7 C9 ? bmse000472 1 16 covalent SING C7 C11 ? bmse000472 1 17 covalent SING C7 H27 ? bmse000472 1 18 covalent SING C8 C13 ? bmse000472 1 19 covalent SING C8 C20 ? bmse000472 1 20 covalent SING C9 C16 ? bmse000472 1 21 covalent SING C9 C18 ? bmse000472 1 22 covalent SING C9 C19 ? bmse000472 1 23 covalent SING C10 C11 ? bmse000472 1 24 covalent SING C10 H28 ? bmse000472 1 25 covalent SING C10 H29 ? bmse000472 1 26 covalent SING C11 H30 ? bmse000472 1 27 covalent SING C11 H31 ? bmse000472 1 28 covalent SING C12 C13 ? bmse000472 1 29 covalent SING C12 H32 ? bmse000472 1 30 covalent SING C12 H33 ? bmse000472 1 31 covalent SING C13 H34 ? bmse000472 1 32 covalent SING C13 H35 ? bmse000472 1 33 covalent SING C14 C17 ? bmse000472 1 34 covalent SING C14 H36 ? bmse000472 1 35 covalent SING C14 H37 ? bmse000472 1 36 covalent SING C15 H38 ? bmse000472 1 37 covalent SING C15 H39 ? bmse000472 1 38 covalent SING C15 H40 ? bmse000472 1 39 covalent SING C16 C17 ? bmse000472 1 40 covalent DOUB C16 C22 ? bmse000472 1 41 covalent SING C17 H41 ? bmse000472 1 42 covalent SING C17 H42 ? bmse000472 1 43 covalent SING C18 C21 ? bmse000472 1 44 covalent SING C18 H43 ? bmse000472 1 45 covalent SING C18 H44 ? bmse000472 1 46 covalent SING C19 H45 ? bmse000472 1 47 covalent SING C19 H46 ? bmse000472 1 48 covalent SING C19 H47 ? bmse000472 1 49 covalent SING C20 C24 ? bmse000472 1 50 covalent SING C21 C23 ? bmse000472 1 51 covalent SING C21 H49 ? bmse000472 1 52 covalent SING C21 H50 ? bmse000472 1 53 covalent SING C22 C23 ? bmse000472 1 54 covalent SING C22 H51 ? bmse000472 1 55 covalent SING C24 H52 ? bmse000472 1 56 covalent SING C24 H53 ? bmse000472 1 57 covalent SING C24 H54 ? bmse000472 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 6238 cid ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no PubChem 841444 sid ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no PubChem 47870805 sid ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no PubChem 17405127 sid ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no PubChem 12159203 sid ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no PubChem 4403 sid ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no PubChem 8145720 sid ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no PubChem 149160 sid ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no PubChem 24278469 sid ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no PubChem 29225234 sid ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no "CAS Registry" 68-96-2 "registry number" ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no Sigma-Aldrich H5752_SIGMA ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no ChEBI CHEBI:17252 ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no ChemBank Lopac0_000565 ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no "Emory University Molecular Libraries Screening Center" EU-0100565 ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no HSDB 3343 ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no ZINC ZINC03875457 ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no ChemIDplus 000068962 ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no ChemSpider 6002 ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no BIND 746 ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no EINECS 200-699-4 ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no KEGG C01176 "compound ID" ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 no "Beilstein Handbook Reference" 4-08-00-02189 ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 yes MMCD cq_00806 ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 yes MDL MFCD00003659 ? ? 17-alpha-hydroxyprogesterone ? "matching entry" ? bmse000472 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citations bmse000472 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000472 _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 17-alpha-hydroxyprogesterone "natural abundance" 1 $entity ? Solute Saturated ? ? 1 ? Sigma 17-alpha-hydroxyprogesterone n/a bmse000472 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000472 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 bmse000472 _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 bmse000472 1 temperature 298 ? K bmse000472 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000472 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000472 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000472 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000472 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000472 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000472 2 Processing bmse000472 2 "Data analysis" bmse000472 2 "Peak picking" bmse000472 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000472 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000472 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000472 3 "Peak picking" bmse000472 3 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000472 _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 bmse000472 _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 ? ? bmse000472 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000472 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000472 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000472 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000472 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000472 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000472 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000472 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 ? "Time-domain (raw spectral data)" ? ? bmse000472 1 1 1H.png "Spectral image" spectra_png ? bmse000472 1 2 ? "Time-domain (raw spectral data)" ? ? bmse000472 1 2 HH_TOCSY.png "Spectral image" spectra_png ? bmse000472 1 3 ? "Time-domain (raw spectral data)" ? ? bmse000472 1 3 13C.png "Spectral image" spectra_png ? bmse000472 1 4 ? "Time-domain (raw spectral data)" ? ? bmse000472 1 4 DEPT_90.png "Spectral image" spectra_png ? bmse000472 1 5 ? "Time-domain (raw spectral data)" ? ? bmse000472 1 5 DEPT_135.png "Spectral image" spectra_png ? bmse000472 1 6 ? "Time-domain (raw spectral data)" ? ? bmse000472 1 6 1H_13C_HSQC.png "Spectral image" spectra_png ? bmse000472 1 7 ? "Time-domain (raw spectral data)" ? ? bmse000472 1 7 1H_13C_HMBC.png "Spectral image" spectra_png ? bmse000472 1 8 ? "Time-domain (raw spectral data)" ? ? bmse000472 1 8 HH_COSY.png "Spectral image" spectra_png ? bmse000472 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 bmse000472 _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 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000472 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000472 1 stop_ save_