data_bmse000476 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000476 _Entry.Title 5-pregnen-3-beta-ol-20-one _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 5_pregnen_3_beta_ol_20_one 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 ? ? bmse000476 2 Mark Anderson E. ? bmse000476 3 John Markley L. ? bmse000476 stop_ loop_ _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID metabolomics "Madison Metabolomics Consortium" MMC bmse000476 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID ? ? bmse000476 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID ? ? bmse000476 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" bmse000476 stop_ save_ save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID bmse000476 _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. ? bmse000476 1 2 T. Barrett T. ? ? bmse000476 1 3 D. Benson D. A. ? bmse000476 1 4 S. Bryant S. H. ? bmse000476 1 5 K. Canese K. ? ? bmse000476 1 6 V. Chetvenin V. ? ? bmse000476 1 7 D. Church D. M. ? bmse000476 1 8 M. DiCuccio M. ? ? bmse000476 1 9 R. Edgar R. ? ? bmse000476 1 10 S. Federhen S. ? ? bmse000476 1 11 L. Geer L. Y. ? bmse000476 1 12 W. Helmberg W. ? ? bmse000476 1 13 Y. Kapustin Y. ? ? bmse000476 1 14 D. Kenton D. L. ? bmse000476 1 15 O. Khovayko O. ? ? bmse000476 1 16 D. Lipman D. J. ? bmse000476 1 17 T. Madden T. L. ? bmse000476 1 18 D. Maglott D. R. ? bmse000476 1 19 J. Ostell J. ? ? bmse000476 1 20 K. Pruitt K. D. ? bmse000476 1 21 G. Schuler G. D. ? bmse000476 1 22 L. Schriml L. M. ? bmse000476 1 23 E. Sequeira E. ? ? bmse000476 1 24 S. Sherry S. T. ? bmse000476 1 25 K. Sirotkin K. ? ? bmse000476 1 26 A. Souvorov A. ? ? bmse000476 1 27 G. Starchenko G. ? ? bmse000476 1 28 T. Suzek T. O. ? bmse000476 1 29 R. Tatusov R. ? ? bmse000476 1 30 T. Tatusova T. A. ? bmse000476 1 31 L. Bagner L. ? ? bmse000476 1 32 E. Yaschenko E. ? ? bmse000476 1 stop_ save_ save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID bmse000476 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 5-pregnen-3-beta-ol-20-one _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 bmse000476 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000476 _Chem_comp.ID 1 _Chem_comp.Name 5-pregnen-3-beta-ol-20-one _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000476 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/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 H32 O2' _Chem_comp.Formula_weight 316.47758 _Chem_comp.Formula_mono_iso_wt_nat 316.2402302714 _Chem_comp.Formula_mono_iso_wt_13C 337.3106818652 _Chem_comp.Formula_mono_iso_wt_15N 316.2402302714 _Chem_comp.Formula_mono_iso_wt_13C_15N 337.3106818652 _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 (3BETA)-3-HYDROXYPREGN-5-EN-20-ONE synonym bmse000476 1 Pregnenolone synonym bmse000476 1 Prestwick_859 synonym bmse000476 1 3beta-Hydroxypregn-5-en-20-one synonym bmse000476 1 Prestwick3_000546 synonym bmse000476 1 5-Pregnen-3beta-ol-20-one synonym bmse000476 1 pregnenolone synonym bmse000476 1 LMST02030088 synonym bmse000476 1 "Pregnenolone (JAN/INN)" synonym bmse000476 1 ZINC03861150 synonym bmse000476 1 P9129_SIGMA synonym bmse000476 1 3beta-hydroxypregn-5-ene-20-one synonym bmse000476 1 3beta-Hydroxy-5-pregnen-20-one synonym bmse000476 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 5-pregnen-3-beta-ol-20-one PUBCHEM_IUPAC_NAME bmse000476 1 5-pregnen-3-beta-ol-20-one PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000476 1 5-pregnen-3-beta-ol-20-one PUBCHEM_IUPAC_OPENEYE_NAME bmse000476 1 5-pregnen-3-beta-ol-20-one PUBCHEM_IUPAC_CAS_NAME bmse000476 1 5-pregnen-3-beta-ol-20-one PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000476 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C bmse000476 1 Isomeric CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C bmse000476 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 2.5357 -2.5030 ? ? ? ? bmse000476 1 O2 O 8.5179 2.5489 ? ? ? ? bmse000476 1 C3 C 7.9288 0.5493 ? ? ? ? bmse000476 1 C4 C 7.9288 -0.4507 ? ? ? ? bmse000476 1 C5 C 7.0628 -0.9507 ? ? ? ? bmse000476 1 C6 C 6.1968 -0.4507 ? ? ? ? bmse000476 1 C7 C 5.2868 -0.9575 ? ? ? ? bmse000476 1 C8 C 7.0628 1.0493 ? ? ? ? bmse000476 1 C9 C 8.8750 0.8540 ? ? ? ? bmse000476 1 C10 C 6.1968 0.5493 ? ? ? ? bmse000476 1 C11 C 8.8750 -0.7554 ? ? ? ? bmse000476 1 C12 C 9.4587 0.0493 ? ? ? ? bmse000476 1 C13 C 7.0789 -1.9922 ? ? ? ? bmse000476 1 C14 C 5.2787 -1.9991 ? ? ? ? bmse000476 1 C15 C 7.9288 1.5493 ? ? ? ? bmse000476 1 C16 C 4.3599 -0.3935 ? ? ? ? bmse000476 1 C17 C 6.1808 -2.5200 ? ? ? ? bmse000476 1 C18 C 5.2945 0.0424 ? ? ? ? bmse000476 1 C19 C 4.3433 -2.5489 ? ? ? ? bmse000476 1 C20 C 3.4121 -0.9214 ? ? ? ? bmse000476 1 C21 C 9.1857 1.8046 ? ? ? ? bmse000476 1 C22 C 3.4037 -2.0064 ? ? ? ? bmse000476 1 C23 C 10.1642 2.0108 ? ? ? ? bmse000476 1 H24 H 8.0188 -1.2959 ? ? ? ? bmse000476 1 H25 H 7.8022 -1.3700 ? ? ? ? bmse000476 1 H26 H 6.9329 -0.0257 ? ? ? ? bmse000476 1 H27 H 7.4613 1.5243 ? ? ? ? bmse000476 1 H28 H 6.6643 1.5243 ? ? ? ? bmse000476 1 H29 H 9.4875 0.9502 ? ? ? ? bmse000476 1 H30 H 5.9847 1.1319 ? ? ? ? bmse000476 1 H31 H 5.5862 0.4416 ? ? ? ? bmse000476 1 H32 H 8.6240 -1.3223 ? ? ? ? bmse000476 1 H33 H 9.4124 -1.0647 ? ? ? ? bmse000476 1 H34 H 9.9195 -0.3654 ? ? ? ? bmse000476 1 H35 H 9.9195 0.4640 ? ? ? ? bmse000476 1 H36 H 7.2969 -2.5726 ? ? ? ? bmse000476 1 H37 H 7.6880 -1.8767 ? ? ? ? bmse000476 1 H38 H 8.5488 1.5493 ? ? ? ? bmse000476 1 H39 H 7.9288 2.1693 ? ? ? ? bmse000476 1 H40 H 7.3088 1.5493 ? ? ? ? bmse000476 1 H41 H 4.7681 0.0732 ? ? ? ? bmse000476 1 H42 H 3.9700 0.0886 ? ? ? ? bmse000476 1 H43 H 6.1832 -3.1399 ? ? ? ? bmse000476 1 H44 H 5.9145 0.0377 ? ? ? ? bmse000476 1 H45 H 5.2993 0.6624 ? ? ? ? bmse000476 1 H46 H 4.6745 0.0472 ? ? ? ? bmse000476 1 H47 H 3.9460 -3.0248 ? ? ? ? bmse000476 1 H48 H 4.7443 -3.0218 ? ? ? ? bmse000476 1 H49 H 3.2075 -0.3361 ? ? ? ? bmse000476 1 H50 H 2.8004 -1.0228 ? ? ? ? bmse000476 1 H51 H 3.4025 -2.6264 ? ? ? ? bmse000476 1 H52 H 10.2921 1.4041 ? ? ? ? bmse000476 1 H53 H 10.7709 2.1386 ? ? ? ? bmse000476 1 H54 H 10.0364 2.6175 ? ? ? ? bmse000476 1 H55 H 2.0000 -2.1910 ? ? ? ? bmse000476 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 ? bmse000476 1 O2 O2 ? bmse000476 1 C3 C3 ? bmse000476 1 C4 C4 ? bmse000476 1 C5 C5 ? bmse000476 1 C6 C6 ? bmse000476 1 C7 C7 ? bmse000476 1 C8 C8 ? bmse000476 1 C9 C9 ? bmse000476 1 C10 C10 ? bmse000476 1 C11 C11 ? bmse000476 1 C12 C12 ? bmse000476 1 C13 C13 ? bmse000476 1 C14 C14 ? bmse000476 1 C15 C15 ? bmse000476 1 C16 C16 ? bmse000476 1 C17 C17 ? bmse000476 1 C18 C18 ? bmse000476 1 C19 C19 ? bmse000476 1 C20 C20 ? bmse000476 1 C21 C21 ? bmse000476 1 C22 C22 ? bmse000476 1 C23 C23 ? bmse000476 1 H24 H24 ? bmse000476 1 H25 H25 ? bmse000476 1 H26 H26 ? bmse000476 1 H27 H27 ? bmse000476 1 H28 H28 ? bmse000476 1 H29 H29 ? bmse000476 1 H30 H30 ? bmse000476 1 H31 H31 ? bmse000476 1 H32 H32 ? bmse000476 1 H33 H33 ? bmse000476 1 H34 H34 ? bmse000476 1 H35 H35 ? bmse000476 1 H36 H36 ? bmse000476 1 H37 H37 ? bmse000476 1 H38 H38 ? bmse000476 1 H39 H39 ? bmse000476 1 H40 H40 ? bmse000476 1 H41 H41 ? bmse000476 1 H42 H42 ? bmse000476 1 H43 H43 ? bmse000476 1 H44 H44 ? bmse000476 1 H45 H45 ? bmse000476 1 H46 H46 ? bmse000476 1 H47 H47 ? bmse000476 1 H48 H48 ? bmse000476 1 H49 H49 ? bmse000476 1 H50 H50 ? bmse000476 1 H51 H51 ? bmse000476 1 H52 H52 ? bmse000476 1 H53 H53 ? bmse000476 1 H54 H54 ? bmse000476 1 H55 H55 ? bmse000476 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 C22 O1 ? bmse000476 1 2 covalent SING O1 H55 ? bmse000476 1 3 covalent DOUB O2 C21 ? bmse000476 1 4 covalent SING C3 C4 ? bmse000476 1 5 covalent SING C3 C8 ? bmse000476 1 6 covalent SING C3 C9 ? bmse000476 1 7 covalent SING C3 C15 ? bmse000476 1 8 covalent SING C4 C5 ? bmse000476 1 9 covalent SING C4 C11 ? bmse000476 1 10 covalent SING C4 H24 ? bmse000476 1 11 covalent SING C5 C6 ? bmse000476 1 12 covalent SING C5 C13 ? bmse000476 1 13 covalent SING C5 H25 ? bmse000476 1 14 covalent SING C6 C7 ? bmse000476 1 15 covalent SING C6 C10 ? bmse000476 1 16 covalent SING C6 H26 ? bmse000476 1 17 covalent SING C7 C14 ? bmse000476 1 18 covalent SING C7 C16 ? bmse000476 1 19 covalent SING C7 C18 ? bmse000476 1 20 covalent SING C8 C10 ? bmse000476 1 21 covalent SING C8 H27 ? bmse000476 1 22 covalent SING C8 H28 ? bmse000476 1 23 covalent SING C9 C12 ? bmse000476 1 24 covalent SING C9 C21 ? bmse000476 1 25 covalent SING C9 H29 ? bmse000476 1 26 covalent SING C10 H30 ? bmse000476 1 27 covalent SING C10 H31 ? bmse000476 1 28 covalent SING C11 C12 ? bmse000476 1 29 covalent SING C11 H32 ? bmse000476 1 30 covalent SING C11 H33 ? bmse000476 1 31 covalent SING C12 H34 ? bmse000476 1 32 covalent SING C12 H35 ? bmse000476 1 33 covalent SING C13 C17 ? bmse000476 1 34 covalent SING C13 H36 ? bmse000476 1 35 covalent SING C13 H37 ? bmse000476 1 36 covalent DOUB C14 C17 ? bmse000476 1 37 covalent SING C14 C19 ? bmse000476 1 38 covalent SING C15 H38 ? bmse000476 1 39 covalent SING C15 H39 ? bmse000476 1 40 covalent SING C15 H40 ? bmse000476 1 41 covalent SING C16 C20 ? bmse000476 1 42 covalent SING C16 H41 ? bmse000476 1 43 covalent SING C16 H42 ? bmse000476 1 44 covalent SING C17 H43 ? bmse000476 1 45 covalent SING C18 H44 ? bmse000476 1 46 covalent SING C18 H45 ? bmse000476 1 47 covalent SING C18 H46 ? bmse000476 1 48 covalent SING C19 C22 ? bmse000476 1 49 covalent SING C19 H47 ? bmse000476 1 50 covalent SING C19 H48 ? bmse000476 1 51 covalent SING C20 C22 ? bmse000476 1 52 covalent SING C20 H49 ? bmse000476 1 53 covalent SING C20 H50 ? bmse000476 1 54 covalent SING C21 C23 ? bmse000476 1 55 covalent SING C22 H51 ? bmse000476 1 56 covalent SING C23 H52 ? bmse000476 1 57 covalent SING C23 H53 ? bmse000476 1 58 covalent SING C23 H54 ? bmse000476 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 8955 cid ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 no PubChem 5056 sid ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 no PubChem 8143499 sid ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 no PubChem 24702313 sid ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 no PubChem 10321800 sid ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 no PubChem 7847211 sid ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 no PubChem 48394039 sid ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 no PubChem 48318548 sid ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 no PubChem 24899008 sid ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 no PubChem 12157331 sid ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 no PubChem 11486248 sid ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 no "CAS Registry" 145-13-1 "registry number" ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 no Sigma-Aldrich P9129_SIGMA ? ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 no ChEBI CHEBI:16581 ? ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 no LipidMAPS LMST02030088 ? ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 no ZINC ZINC03861150 ? ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 no PDSP Prestwick_859 ? ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 no KEGG D00143 "compound ID" ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 yes MMCD cq_01250 ? ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 1 yes MDL MFCD00003628 ? ? 5-pregnen-3-beta-ol-20-one ? "matching entry" ? bmse000476 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 bmse000476 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000476 _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 5-pregnen-3-beta-ol-20-one "natural abundance" 1 $entity ? Solute Saturated ? ? 1 ? Sigma 5-pregnen-3-beta-ol-20-one n/a bmse000476 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000476 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 bmse000476 _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 bmse000476 1 temperature 298 ? K bmse000476 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000476 _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" ? ? bmse000476 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000476 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000476 _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" ? ? bmse000476 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000476 2 Processing bmse000476 2 "Data analysis" bmse000476 2 "Peak picking" bmse000476 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000476 _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" ? ? bmse000476 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000476 3 "Peak picking" bmse000476 3 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000476 _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 bmse000476 _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 ? ? bmse000476 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000476 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000476 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000476 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000476 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000476 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000476 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000476 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)" ? ? bmse000476 1 1 1H.png "Spectral image" spectra_png ? bmse000476 1 2 ? "Time-domain (raw spectral data)" ? ? bmse000476 1 2 HH_TOCSY.png "Spectral image" spectra_png ? bmse000476 1 3 ? "Time-domain (raw spectral data)" ? ? bmse000476 1 3 13C.png "Spectral image" spectra_png ? bmse000476 1 4 ? "Time-domain (raw spectral data)" ? ? bmse000476 1 4 DEPT_90.png "Spectral image" spectra_png ? bmse000476 1 5 ? "Time-domain (raw spectral data)" ? ? bmse000476 1 5 DEPT_135.png "Spectral image" spectra_png ? bmse000476 1 6 ? "Time-domain (raw spectral data)" ? ? bmse000476 1 6 1H_13C_HSQC.png "Spectral image" spectra_png ? bmse000476 1 7 ? "Time-domain (raw spectral data)" ? ? bmse000476 1 7 1H_13C_HMBC.png "Spectral image" spectra_png ? bmse000476 1 8 ? "Time-domain (raw spectral data)" ? ? bmse000476 1 8 HH_COSY.png "Spectral image" spectra_png ? bmse000476 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 bmse000476 _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 ? ? ? bmse000476 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000476 1 stop_ save_