data_bmse000549 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000549 _Entry.Title estrone _Entry.Version_type update _Entry.Submission_date 2008-12-11 _Entry.Accession_date 2008-12-11 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-12-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name estrone 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 ? ? bmse000549 2 Marine Ellin ? ? bmse000549 3 Mark Anderson E. ? bmse000549 4 John Markley L. ? bmse000549 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "Madison Metabolomics Consortium" MMC bmse000549 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000549 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 18 bmse000549 "1H chemical shifts" 22 bmse000549 "1H chemical shifts" 21 bmse000549 "1H chemical shifts" 21 bmse000549 "1H chemical shifts" 22 bmse000549 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2008-12-11 2008-12-11 original BMRB "Original spectra from MMC" bmse000549 2 2009-02-24 2009-02-24 update Author "Assignments provided by students of Professor Catherine Bougault" bmse000549 3 2009-06-16 2009-06-16 update BMRB "Added chem shift refernce to sample loop" bmse000549 4 2009-06-16 2009-06-16 update BMRB "Corrected indirect ratio for TMS" bmse000549 5 2009-06-16 2009-06-16 update BMRB "Changed Entity label" bmse000549 6 2009-06-16 2009-06-16 update BMRB "Added assembly saveframe" bmse000549 7 2009-06-18 2009-06-18 update Author "removed previous assignments," bmse000549 8 2009-06-18 2009-06-18 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000549 9 2009-07-17 2009-07-17 update Author "removed previous assignments, previous spectral peaks" bmse000549 10 2009-07-17 2009-07-17 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000549 11 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000549 12 2009-08-25 2009-08-25 update Author "removed previous assignments, previous spectral peaks" bmse000549 13 2009-08-25 2009-08-25 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000549 14 2010-02-12 2010-02-12 update Author "updated peak lists and data because of new referencing" bmse000549 15 2010-11-11 2010-11-11 update BMRB "Reset sweep widths to those found in parameter files" bmse000549 16 2010-11-11 2010-11-11 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000549 17 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000549 18 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000549 19 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000549 20 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000549 21 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000549 22 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000549 23 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000549 24 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165329 to database loop" bmse000549 25 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000549 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000549 _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. ? bmse000549 1 2 T. Barrett T. ? ? bmse000549 1 3 D. Benson D. A. ? bmse000549 1 4 S. Bryant S. H. ? bmse000549 1 5 K. Canese K. ? ? bmse000549 1 6 V. Chetvenin V. ? ? bmse000549 1 7 D. Church D. M. ? bmse000549 1 8 M. DiCuccio M. ? ? bmse000549 1 9 R. Edgar R. ? ? bmse000549 1 10 S. Federhen S. ? ? bmse000549 1 11 L. Geer L. Y. ? bmse000549 1 12 W. Helmberg W. ? ? bmse000549 1 13 Y. Kapustin Y. ? ? bmse000549 1 14 D. Kenton D. L. ? bmse000549 1 15 O. Khovayko O. ? ? bmse000549 1 16 D. Lipman D. J. ? bmse000549 1 17 T. Madden T. L. ? bmse000549 1 18 D. Maglott D. R. ? bmse000549 1 19 J. Ostell J. ? ? bmse000549 1 20 K. Pruitt K. D. ? bmse000549 1 21 G. Schuler G. D. ? bmse000549 1 22 L. Schriml L. M. ? bmse000549 1 23 E. Sequeira E. ? ? bmse000549 1 24 S. Sherry S. T. ? bmse000549 1 25 K. Sirotkin K. ? ? bmse000549 1 26 A. Souvorov A. ? ? bmse000549 1 27 G. Starchenko G. ? ? bmse000549 1 28 T. Suzek T. O. ? bmse000549 1 29 R. Tatusov R. ? ? bmse000549 1 30 T. Tatusova T. A. ? bmse000549 1 31 L. Bagner L. ? ? bmse000549 1 32 E. Yaschenko E. ? ? bmse000549 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000549 _Assembly.ID 1 _Assembly.Name estrone _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 estrone 1 $estrone yes native no no ? ? ? bmse000549 1 stop_ save_ save_estrone _Entity.Sf_category entity _Entity.Sf_framecode estrone _Entity.Entry_ID bmse000549 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name estrone _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 bmse000549 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 bmse000549 _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 $estrone . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000549 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 bmse000549 _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 $estrone . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000549 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000549 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name estrone _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000549 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/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 'C18 H22 O2' _Chem_comp.Formula_weight 270.36608 _Chem_comp.Formula_mono_iso_wt_nat 270.1619799504 _Chem_comp.Formula_mono_iso_wt_13C 288.2223670308 _Chem_comp.Formula_mono_iso_wt_15N 270.1619799504 _Chem_comp.Formula_mono_iso_wt_13C_15N 288.2223670308 _Chem_comp.Image_file_name standards/estrone/lit/5870.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/estrone/lit/5870.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 3-Hydroxy-oestra-1,3,5(10)-trien-17-one synonym bmse000549 1 Ketohydroxyestrin synonym bmse000549 1 3-Hydroxy-1,3,5(10)-estratrien-17-one synonym bmse000549 1 3-hydroxyestra-1,3,5(10)-trien-17-one synonym bmse000549 1 Hiestrone synonym bmse000549 1 "Estra-1,3,5(10)-trien-17-one, 3-hydroxy-" synonym bmse000549 1 3-Hydroxyestra-1,3,5(10)-trien-17-one synonym bmse000549 1 delta-1,3,5-Oestratrien-3beta-ol-17-one synonym bmse000549 1 Estrugenone synonym bmse000549 1 1,3,5(10)-Estratrien-3-ol-17-one synonym bmse000549 1 Estrone synonym bmse000549 1 delta-1,3,5-Estratrien-3beta-ol-17-one synonym bmse000549 1 3-Hydroxy-17-keto-estra-1,3,5-triene synonym bmse000549 1 Estrone-A synonym bmse000549 1 (13S)-3-hydroxy-13-methyl-7,8,9,11,12,13,15,16-octahydro-6H-cyclopenta[a]phenanthren-17(14H)-one synonym bmse000549 1 Ketohydroxyoestrin synonym bmse000549 1 Hormestrin synonym bmse000549 1 Oestroperos synonym bmse000549 1 Oestroform synonym bmse000549 1 Folliculine synonym bmse000549 1 Ketohydroxy-estratriene synonym bmse000549 1 Oestrone synonym bmse000549 1 3-hydroxy-estra-1,3,5(10)-trien-17-one synonym bmse000549 1 delta-1,3,5-estratrien-3-beta-ol-17-one synonym bmse000549 1 3-Hydroxy-17-keto-oestra-1,3,5-triene synonym bmse000549 1 Oestronum synonym bmse000549 1 Thelykinin synonym bmse000549 1 folliculin synonym bmse000549 1 3-Hydroxyestra-1,3,5(10)-triene-17-one synonym bmse000549 1 Follicunodis synonym bmse000549 1 Glandubolin synonym bmse000549 1 Theelin synonym bmse000549 1 1,3,5(10)-Oestratrien-3-ol-17-one synonym bmse000549 1 Disynformon synonym bmse000549 1 delta-1,3,5-oestratrien-3-beta-ol-17-one synonym bmse000549 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 ; (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one ; PUBCHEM_IUPAC_NAME bmse000549 1 ; (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000549 1 ; (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000549 1 ; (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one ; PUBCHEM_IUPAC_CAS_NAME bmse000549 1 ; (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000549 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O bmse000549 1 isomeric C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O bmse000549 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 O1 O ? ? ? ? 9.1857 2.1767 bmse000549 1 O2 O ? ? ? ? 2.5357 -2.1309 bmse000549 1 C3 C ? ? ? ? 7.9288 -0.0785 bmse000549 1 C4 C ? ? ? ? 7.9288 0.9215 bmse000549 1 C5 C ? ? ? ? 7.0628 -0.5785 bmse000549 1 C6 C ? ? ? ? 6.1968 -0.0785 bmse000549 1 C7 C ? ? ? ? 7.0628 1.4215 bmse000549 1 C8 C ? ? ? ? 8.8750 -0.3833 bmse000549 1 C9 C ? ? ? ? 6.1968 0.9215 bmse000549 1 C10 C ? ? ? ? 7.0789 -1.6200 bmse000549 1 C11 C ? ? ? ? 8.8750 1.2262 bmse000549 1 C12 C ? ? ? ? 9.4586 0.4215 bmse000549 1 C13 C ? ? ? ? 7.9288 1.9215 bmse000549 1 C14 C ? ? ? ? 5.2868 -0.5854 bmse000549 1 C15 C ? ? ? ? 6.1808 -2.1478 bmse000549 1 C16 C ? ? ? ? 5.2787 -1.6270 bmse000549 1 C17 C ? ? ? ? 4.3599 -0.0213 bmse000549 1 C18 C ? ? ? ? 4.3433 -2.1767 bmse000549 1 C19 C ? ? ? ? 3.4120 -0.5493 bmse000549 1 C20 C ? ? ? ? 3.4037 -1.6342 bmse000549 1 H21 H ? ? ? ? 8.0135 -0.8740 bmse000549 1 H22 H ? ? ? ? 7.7587 -0.9732 bmse000549 1 H23 H ? ? ? ? 6.8896 0.3215 bmse000549 1 H24 H ? ? ? ? 7.4613 1.8964 bmse000549 1 H25 H ? ? ? ? 6.6643 1.8964 bmse000549 1 H26 H ? ? ? ? 8.6240 -0.9502 bmse000549 1 H27 H ? ? ? ? 9.4124 -0.6925 bmse000549 1 H28 H ? ? ? ? 5.9847 1.5041 bmse000549 1 H29 H ? ? ? ? 5.5862 0.8138 bmse000549 1 H30 H ? ? ? ? 7.2969 -2.2004 bmse000549 1 H31 H ? ? ? ? 7.6880 -1.5046 bmse000549 1 H32 H ? ? ? ? 9.9195 0.0067 bmse000549 1 H33 H ? ? ? ? 9.9195 0.8362 bmse000549 1 H34 H ? ? ? ? 8.5488 1.9215 bmse000549 1 H35 H ? ? ? ? 7.9288 2.5415 bmse000549 1 H36 H ? ? ? ? 7.3088 1.9215 bmse000549 1 H37 H ? ? ? ? 5.7835 -2.6238 bmse000549 1 H38 H ? ? ? ? 6.5818 -2.6207 bmse000549 1 H39 H ? ? ? ? 4.3719 0.5986 bmse000549 1 H40 H ? ? ? ? 4.3457 -2.7967 bmse000549 1 H41 H ? ? ? ? 2.8787 -0.2331 bmse000549 1 H42 H ? ? ? ? 2.0000 -1.8188 bmse000549 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 ? bmse000549 1 O2 O2 ? bmse000549 1 C3 C3 ? bmse000549 1 C4 C4 ? bmse000549 1 C5 C5 ? bmse000549 1 C6 C6 ? bmse000549 1 C7 C7 ? bmse000549 1 C8 C8 ? bmse000549 1 C9 C9 ? bmse000549 1 C10 C10 ? bmse000549 1 C11 C11 ? bmse000549 1 C12 C12 ? bmse000549 1 C13 C13 ? bmse000549 1 C14 C14 ? bmse000549 1 C15 C15 ? bmse000549 1 C16 C16 ? bmse000549 1 C17 C17 ? bmse000549 1 C18 C18 ? bmse000549 1 C19 C19 ? bmse000549 1 C20 C20 ? bmse000549 1 H21 H21 ? bmse000549 1 H22 H22 ? bmse000549 1 H23 H23 ? bmse000549 1 H24 H24 ? bmse000549 1 H25 H25 ? bmse000549 1 H26 H26 ? bmse000549 1 H27 H27 ? bmse000549 1 H28 H28 ? bmse000549 1 H29 H29 ? bmse000549 1 H30 H30 ? bmse000549 1 H31 H31 ? bmse000549 1 H32 H32 ? bmse000549 1 H33 H33 ? bmse000549 1 H34 H34 ? bmse000549 1 H35 H35 ? bmse000549 1 H36 H36 ? bmse000549 1 H37 H37 ? bmse000549 1 H38 H38 ? bmse000549 1 H39 H39 ? bmse000549 1 H40 H40 ? bmse000549 1 H41 H41 ? bmse000549 1 H42 H42 ? bmse000549 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 DOUB O1 C11 ? bmse000549 1 2 covalent SING O2 C20 ? bmse000549 1 3 covalent SING O2 H42 ? bmse000549 1 4 covalent SING C3 C4 ? bmse000549 1 5 covalent SING C3 C5 ? bmse000549 1 6 covalent SING C3 C8 ? bmse000549 1 7 covalent SING C3 H21 ? bmse000549 1 8 covalent SING C4 C7 ? bmse000549 1 9 covalent SING C4 C11 ? bmse000549 1 10 covalent SING C4 C13 ? bmse000549 1 11 covalent SING C5 C6 ? bmse000549 1 12 covalent SING C5 C10 ? bmse000549 1 13 covalent SING C5 H22 ? bmse000549 1 14 covalent SING C6 C9 ? bmse000549 1 15 covalent SING C6 C14 ? bmse000549 1 16 covalent SING C6 H23 ? bmse000549 1 17 covalent SING C7 C9 ? bmse000549 1 18 covalent SING C7 H24 ? bmse000549 1 19 covalent SING C7 H25 ? bmse000549 1 20 covalent SING C8 C12 ? bmse000549 1 21 covalent SING C8 H26 ? bmse000549 1 22 covalent SING C8 H27 ? bmse000549 1 23 covalent SING C9 H28 ? bmse000549 1 24 covalent SING C9 H29 ? bmse000549 1 25 covalent SING C10 C15 ? bmse000549 1 26 covalent SING C10 H30 ? bmse000549 1 27 covalent SING C10 H31 ? bmse000549 1 28 covalent SING C11 C12 ? bmse000549 1 29 covalent SING C12 H32 ? bmse000549 1 30 covalent SING C12 H33 ? bmse000549 1 31 covalent SING C13 H34 ? bmse000549 1 32 covalent SING C13 H35 ? bmse000549 1 33 covalent SING C13 H36 ? bmse000549 1 34 covalent DOUB C14 C16 ? bmse000549 1 35 covalent SING C14 C17 ? bmse000549 1 36 covalent SING C15 C16 ? bmse000549 1 37 covalent SING C15 H37 ? bmse000549 1 38 covalent SING C15 H38 ? bmse000549 1 39 covalent SING C16 C18 ? bmse000549 1 40 covalent DOUB C17 C19 ? bmse000549 1 41 covalent SING C17 H39 ? bmse000549 1 42 covalent DOUB C18 C20 ? bmse000549 1 43 covalent SING C18 H40 ? bmse000549 1 44 covalent SING C19 C20 ? bmse000549 1 45 covalent SING C19 H41 ? bmse000549 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 85165329 sid ? estrone ? "matching entry" ? bmse000549 1 no PubChem 5870 cid ? estrone ? "matching entry" ? bmse000549 1 no PubChem 12146108 sid ? estrone ? "matching entry" ? bmse000549 1 no PubChem 47213246 sid ? estrone ? "matching entry" ? bmse000549 1 no PubChem 26512283 sid ? estrone ? "matching entry" ? bmse000549 1 no PubChem 14714953 sid ? estrone ? "matching entry" ? bmse000549 1 no PubChem 11486713 sid ? estrone ? "matching entry" ? bmse000549 1 no PubChem 613807 sid ? estrone ? "matching entry" ? bmse000549 1 no PubChem 29224898 sid ? estrone ? "matching entry" ? bmse000549 1 no PubChem 46517467 sid ? estrone ? "matching entry" ? bmse000549 1 no PubChem 48318399 sid ? estrone ? "matching entry" ? bmse000549 1 no PubChem 48421873 sid ? estrone ? "matching entry" ? bmse000549 1 no PubChem 8144215 sid ? estrone ? "matching entry" ? bmse000549 1 no PubChem 24278427 sid ? estrone ? "matching entry" ? bmse000549 1 no PubChem 7847135 sid ? estrone ? "matching entry" ? bmse000549 1 no PubChem 3751 sid ? estrone ? "matching entry" ? bmse000549 1 no PubChem 50124148 sid ? estrone ? "matching entry" ? bmse000549 1 no PubChem 148674 sid ? estrone ? "matching entry" ? bmse000549 1 no "CAS Registry" 37242-41-4 "registry number" ? estrone ? "matching entry" ? bmse000549 1 no "CAS Registry" 53-16-7 "registry number" ? estrone ? "matching entry" ? bmse000549 1 no Sigma-Aldrich E9750_SIGMA ? ? estrone ? "matching entry" ? bmse000549 1 no ChEBI CHEBI:17263 ? ? estrone ? "matching entry" ? bmse000549 1 no HSDB 3324 ? ? estrone ? "matching entry" ? bmse000549 1 no ChemIDplus 000053167 ? ? estrone ? "matching entry" ? bmse000549 1 no ChemSpider 5660 ? ? estrone ? "matching entry" ? bmse000549 1 no EINECS 200-164-5 ? ? estrone ? "matching entry" ? bmse000549 1 no CCRIS 285 ? ? estrone ? "matching entry" ? bmse000549 1 no NIAID 031083 ? ? estrone ? "matching entry" ? bmse000549 1 no "EPA DSSTox" 22367 ? ? estrone ? "matching entry" ? bmse000549 1 no BindingDB 17289 ? ? estrone ? "matching entry" ? bmse000549 1 no LipidMAPS LMST02010004 ? ? estrone ? "matching entry" ? bmse000549 1 no ZINC ZINC03815416 ? ? estrone ? "matching entry" ? bmse000549 1 no "Structural Genomics Consortium" to_000049 ? ? estrone ? "matching entry" ? bmse000549 1 no KEGG D00067 "compound ID" ? estrone ? "matching entry" ? bmse000549 1 no "Beilstein Handbook Reference" 3-08-00-01171 ? ? estrone ? "matching entry" ? bmse000549 1 no NCGC NCGC00179433-03 ? ? estrone ? "matching entry" ? bmse000549 1 yes MMCD cq_00328 ? ? estrone ? "matching entry" ? bmse000549 1 yes MDL MFCD00003620 ? ? estrone ? "matching entry" ? bmse000549 1 no PDB J3Z "Chemical Component" ? estrone ? "matching entry" ? bmse000549 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 bmse000549 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000549 _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 estrone "natural abundance" 1 $estrone ? Solute Saturated ? ? 1 ? Sigma estrone n/a bmse000549 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000549 1 3 TMS ? 1 ? ? Reference 0.5 ? ? % ? ? ? ? bmse000549 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 bmse000549 _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 bmse000549 1 temperature 298 ? K bmse000549 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000549 _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" ? ? bmse000549 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000549 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000549 _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" ? ? bmse000549 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000549 2 Processing bmse000549 2 "Data analysis" bmse000549 2 "Peak picking" bmse000549 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000549 _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" ? ? bmse000549 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000549 3 "Peak picking" bmse000549 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000549 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Acorn NMR Inc." ? ? bmse000549 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000549 4 "Peak picking" bmse000549 4 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000549 _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 bmse000549 _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 ? ? bmse000549 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000549 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000549 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000549 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000549 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000549 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000549 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000549 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/estrone/nmr/bmse000549/1H/* "Time-domain (raw spectral data)" ? bmse000549 1 1 standards/estrone/nmr/bmse000549/spectra_png/1H.png "Spectral image" ? bmse000549 1 2 standards/estrone/nmr/bmse000549/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000549 1 2 standards/estrone/nmr/bmse000549/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000549 1 3 standards/estrone/nmr/bmse000549/13C/* "Time-domain (raw spectral data)" ? bmse000549 1 3 standards/estrone/nmr/bmse000549/spectra_png/13C.png "Spectral image" ? bmse000549 1 4 standards/estrone/nmr/bmse000549/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000549 1 4 standards/estrone/nmr/bmse000549/spectra_png/DEPT_90.png "Spectral image" ? bmse000549 1 5 standards/estrone/nmr/bmse000549/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000549 1 5 standards/estrone/nmr/bmse000549/spectra_png/DEPT_135.png "Spectral image" ? bmse000549 1 6 standards/estrone/nmr/bmse000549/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000549 1 6 standards/estrone/nmr/bmse000549/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000549 1 7 standards/estrone/nmr/bmse000549/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000549 1 7 standards/estrone/nmr/bmse000549/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000549 1 8 standards/estrone/nmr/bmse000549/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000549 1 8 standards/estrone/nmr/bmse000549/spectra_png/HH_COSY.png "Spectral image" ? bmse000549 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 bmse000549 _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 ? ? ? bmse000549 1 C 13 TMS "methyl protons" ppm 0.00 ? indirect 1.000000000 ? ? ? bmse000549 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. Tyr HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons or Trp HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000549 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err ? _Assigned_chem_shift_list.Chem_shift_13C_err ? _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 "1D 1H" 1 $sample_1 bmse000549 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000549 1 3 "1D 13C" 1 $sample_1 bmse000549 1 4 "1D DEPT90" 1 $sample_1 bmse000549 1 5 "1D DEPT135" 1 $sample_1 bmse000549 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000549 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000549 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000549 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 ? ? bmse000549 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C3 C 13 51.148 ? ? 1 ? ? ? C3 ? bmse000549 1 2 1 1 1 C4 C 13 48.446 ? ? 1 ? ? ? C4 ? bmse000549 1 3 1 1 1 C5 C 13 39.416 ? ? 1 ? ? ? C5 ? bmse000549 1 4 1 1 1 C6 C 13 44.927 ? ? 1 ? ? ? C6 ? bmse000549 1 5 1 1 1 C7 C 13 32.654 ? ? 1 ? ? ? C7 ? bmse000549 1 6 1 1 1 C8 C 13 22.159 ? ? 1 ? ? ? C8 ? bmse000549 1 7 1 1 1 C9 C 13 26.773 ? ? 1 ? ? ? C9 ? bmse000549 1 8 1 1 1 C10 C 13 27.373 ? ? 1 ? ? ? C10 ? bmse000549 1 9 1 1 1 C11 C 13 219.517 ? ? 1 ? ? ? C11 ? bmse000549 1 10 1 1 1 C12 C 13 36.090 ? ? 1 ? ? ? C12 ? bmse000549 1 11 1 1 1 C13 C 13 14.152 ? ? 1 ? ? ? C13 ? bmse000549 1 12 1 1 1 C14 C 13 131.599 ? ? 1 ? ? ? C14 ? bmse000549 1 13 1 1 1 C15 C 13 30.223 ? ? 1 ? ? ? C15 ? bmse000549 1 14 1 1 1 C16 C 13 138.405 ? ? 1 ? ? ? C16 ? bmse000549 1 15 1 1 1 C17 C 13 127.102 ? ? 1 ? ? ? C17 ? bmse000549 1 16 1 1 1 C18 C 13 116.021 ? ? 1 ? ? ? C18 ? bmse000549 1 17 1 1 1 C19 C 13 113.703 ? ? 1 ? ? ? C19 ? bmse000549 1 18 1 1 1 C20 C 13 156.093 ? ? 1 ? ? ? C20 ? bmse000549 1 19 1 1 1 H21 H 1 1.507 ? ? 4 ? ? ? H21 ? bmse000549 1 20 1 1 1 H22 H 1 1.507 ? ? 4 ? ? ? H22 ? bmse000549 1 21 1 1 1 H23 H 1 2.211 ? ? 1 ? ? ? H23 ? bmse000549 1 22 1 1 1 H24 H 1 1.848 ? ? 4 ? ? ? H24 ? bmse000549 1 23 1 1 1 H25 H 1 1.507 ? ? 4 ? ? ? H25 ? bmse000549 1 24 1 1 1 H26 H 1 2.013 ? ? 4 ? ? ? H26 ? bmse000549 1 25 1 1 1 H27 H 1 1.507 ? ? 4 ? ? ? H27 ? bmse000549 1 26 1 1 1 H28 H 1 2.420 ? ? 4 ? ? ? H28 ? bmse000549 1 27 1 1 1 H29 H 1 1.507 ? ? 4 ? ? ? H29 ? bmse000549 1 28 1 1 1 H30 H 1 2.013 ? ? 4 ? ? ? H30 ? bmse000549 1 29 1 1 1 H31 H 1 1.507 ? ? 4 ? ? ? H31 ? bmse000549 1 30 1 1 1 H32 H 1 2.420 ? ? 4 ? ? ? H32 ? bmse000549 1 31 1 1 1 H33 H 1 2.013 ? ? 4 ? ? ? H33 ? bmse000549 1 32 1 1 1 H34 H 1 0.903 ? ? 1 ? ? ? H34 ? bmse000549 1 33 1 1 1 H35 H 1 0.903 ? ? 1 ? ? ? H35 ? bmse000549 1 34 1 1 1 H36 H 1 0.903 ? ? 1 ? ? ? H36 ? bmse000549 1 35 1 1 1 H37 H 1 2.832 ? ? 2 ? ? ? H37 ? bmse000549 1 36 1 1 1 H38 H 1 2.832 ? ? 2 ? ? ? H38 ? bmse000549 1 37 1 1 1 H39 H 1 7.116 ? ? 1 ? ? ? H39 ? bmse000549 1 38 1 1 1 H40 H 1 6.554 ? ? 1 ? ? ? H40 ? bmse000549 1 39 1 1 1 H41 H 1 6.614 ? ? 1 ? ? ? H41 ? bmse000549 1 40 1 1 1 H42 H 1 7.960 ? ? 1 ? ? ? H42 ? bmse000549 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 22 bmse000549 1 1 23 bmse000549 1 2 24 bmse000549 1 2 25 bmse000549 1 2 28 bmse000549 1 2 29 bmse000549 1 3 26 bmse000549 1 3 27 bmse000549 1 4 30 bmse000549 1 4 31 bmse000549 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 bmse000549 _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" ? 7002.80112044818 ? ? bmse000549 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 2 $software_2 ? ? bmse000549 1 4 $software_4 ? ? bmse000549 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000549 1 2 ? ? bmse000549 1 3 ? ? bmse000549 1 4 ? ? bmse000549 1 5 ? ? bmse000549 1 6 ? ? bmse000549 1 7 ? ? bmse000549 1 8 ? ? bmse000549 1 9 ? ? bmse000549 1 10 ? ? bmse000549 1 11 ? ? bmse000549 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 ? integration bmse000549 1 2 1 ? integration bmse000549 1 3 1 ? integration bmse000549 1 4 1 ? integration bmse000549 1 5 3 ? integration bmse000549 1 6 2 ? integration bmse000549 1 7 1 ? integration bmse000549 1 8 2 ? integration bmse000549 1 9 1 ? integration bmse000549 1 10 6 ? integration bmse000549 1 11 3 ? integration bmse000549 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.958 ? s bmse000549 1 2 1 7.114 ? d bmse000549 1 3 1 6.612 ? dd bmse000549 1 4 1 6.552 ? d bmse000549 1 5 1 2.830 ? m bmse000549 1 6 1 2.418 ? m bmse000549 1 7 1 2.209 ? m bmse000549 1 8 1 2.011 ? m bmse000549 1 9 1 1.846 ? m bmse000549 1 10 1 1.505 ? m bmse000549 1 11 1 0.901 ? s bmse000549 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 7.958 ? ? ? 1 1 1 H42 ? bmse000549 1 2 1 ? ? 7.114 ? ? ? 1 1 1 H39 ? bmse000549 1 3 1 ? ? 6.612 ? ? ? 1 1 1 H41 ? bmse000549 1 4 1 ? ? 6.552 ? ? ? 1 1 1 H40 ? bmse000549 1 5 1 ? ? 2.830 ? ? ? 1 1 1 H37 ? bmse000549 1 5 1 ? ? 2.830 ? ? ? 1 1 1 H38 ? bmse000549 1 6 1 ? ? 2.418 ? ? ? 1 1 1 H28 ? bmse000549 1 6 1 ? ? 2.418 ? ? ? 1 1 1 H29 ? bmse000549 1 6 1 ? ? 2.418 ? ? ? 1 1 1 H32 ? bmse000549 1 6 1 ? ? 2.418 ? ? ? 1 1 1 H33 ? bmse000549 1 7 1 ? ? 2.209 ? ? ? 1 1 1 H23 ? bmse000549 1 8 1 ? ? 2.011 ? ? ? 1 1 1 H26 ? bmse000549 1 8 1 ? ? 2.011 ? ? ? 1 1 1 H27 ? bmse000549 1 8 1 ? ? 2.011 ? ? ? 1 1 1 H30 ? bmse000549 1 8 1 ? ? 2.011 ? ? ? 1 1 1 H31 ? bmse000549 1 8 1 ? ? 2.011 ? ? ? 1 1 1 H32 ? bmse000549 1 8 1 ? ? 2.011 ? ? ? 1 1 1 H33 ? bmse000549 1 8 1 ? ? 2.011 ? ? ? 1 1 1 H37 ? bmse000549 1 8 1 ? ? 2.011 ? ? ? 1 1 1 H38 ? bmse000549 1 9 1 ? ? 1.846 ? ? ? 1 1 1 H24 ? bmse000549 1 9 1 ? ? 1.846 ? ? ? 1 1 1 H25 ? bmse000549 1 10 1 ? ? 1.505 ? ? ? 1 1 1 H21 ? bmse000549 1 10 1 ? ? 1.505 ? ? ? 1 1 1 H22 ? bmse000549 1 10 1 ? ? 1.505 ? ? ? 1 1 1 H24 ? bmse000549 1 10 1 ? ? 1.505 ? ? ? 1 1 1 H25 ? bmse000549 1 10 1 ? ? 1.505 ? ? ? 1 1 1 H26 ? bmse000549 1 10 1 ? ? 1.505 ? ? ? 1 1 1 H27 ? bmse000549 1 10 1 ? ? 1.505 ? ? ? 1 1 1 H28 ? bmse000549 1 10 1 ? ? 1.505 ? ? ? 1 1 1 H29 ? bmse000549 1 10 1 ? ? 1.505 ? ? ? 1 1 1 H30 ? bmse000549 1 10 1 ? ? 1.505 ? ? ? 1 1 1 H31 ? bmse000549 1 11 1 ? ? 0.901 ? ? ? 1 1 1 H34 ? bmse000549 1 11 1 ? ? 0.901 ? ? ? 1 1 1 H35 ? bmse000549 1 11 1 ? ? 0.901 ? ? ? 1 1 1 H36 ? bmse000549 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 ? ? bmse000549 1 2 ? ? bmse000549 1 3 ? ? bmse000549 1 4 ? ? bmse000549 1 5 ? ? bmse000549 1 6 ? ? bmse000549 1 7 ? ? bmse000549 1 8 ? ? bmse000549 1 9 ? ? bmse000549 1 10 ? ? bmse000549 1 11 ? ? bmse000549 1 12 ? ? bmse000549 1 13 ? ? bmse000549 1 14 ? ? bmse000549 1 15 ? ? bmse000549 1 16 ? ? bmse000549 1 17 ? ? bmse000549 1 18 ? ? bmse000549 1 19 ? ? bmse000549 1 20 ? ? bmse000549 1 21 ? ? bmse000549 1 22 ? ? bmse000549 1 23 ? ? bmse000549 1 24 ? ? bmse000549 1 25 ? ? bmse000549 1 26 ? ? bmse000549 1 27 ? ? bmse000549 1 28 ? ? bmse000549 1 29 ? ? bmse000549 1 30 ? ? bmse000549 1 31 ? ? bmse000549 1 32 ? ? bmse000549 1 33 ? ? bmse000549 1 34 ? ? bmse000549 1 35 ? ? bmse000549 1 36 ? ? bmse000549 1 37 ? ? bmse000549 1 38 ? ? bmse000549 1 39 ? ? bmse000549 1 40 ? ? bmse000549 1 41 ? ? bmse000549 1 42 ? ? bmse000549 1 43 ? ? bmse000549 1 44 ? ? bmse000549 1 45 ? ? bmse000549 1 46 ? ? bmse000549 1 47 ? ? bmse000549 1 48 ? ? bmse000549 1 49 ? ? bmse000549 1 50 ? ? bmse000549 1 51 ? ? bmse000549 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 17.078 ? Height bmse000549 1 2 10.702 ? Height bmse000549 1 3 11.264 ? Height bmse000549 1 4 5.466 ? Height bmse000549 1 5 6.169 ? Height bmse000549 1 6 5.367 ? Height bmse000549 1 7 5.752 ? Height bmse000549 1 8 11.115 ? Height bmse000549 1 9 43.330 ? Height bmse000549 1 10 5.959 ? Height bmse000549 1 11 12.997 ? Height bmse000549 1 12 10.482 ? Height bmse000549 1 13 5.866 ? Height bmse000549 1 14 3.819 ? Height bmse000549 1 15 8.692 ? Height bmse000549 1 16 4.881 ? Height bmse000549 1 17 5.802 ? Height bmse000549 1 18 8.573 ? Height bmse000549 1 19 5.114 ? Height bmse000549 1 20 3.007 ? Height bmse000549 1 21 4.772 ? Height bmse000549 1 22 2.712 ? Height bmse000549 1 23 8.292 ? Height bmse000549 1 24 9.255 ? Height bmse000549 1 25 10.008 ? Height bmse000549 1 26 7.067 ? Height bmse000549 1 27 6.956 ? Height bmse000549 1 28 6.177 ? Height bmse000549 1 29 5.987 ? Height bmse000549 1 30 8.568 ? Height bmse000549 1 31 6.005 ? Height bmse000549 1 32 6.248 ? Height bmse000549 1 33 5.801 ? Height bmse000549 1 34 4.076 ? Height bmse000549 1 35 6.526 ? Height bmse000549 1 36 3.372 ? Height bmse000549 1 37 2.703 ? Height bmse000549 1 38 4.215 ? Height bmse000549 1 39 3.996 ? Height bmse000549 1 40 8.551 ? Height bmse000549 1 41 9.154 ? Height bmse000549 1 42 5.475 ? Height bmse000549 1 43 4.963 ? Height bmse000549 1 44 4.694 ? Height bmse000549 1 45 4.226 ? Height bmse000549 1 46 16.378 ? Height bmse000549 1 47 9.955 ? Height bmse000549 1 48 6.348 ? Height bmse000549 1 49 5.577 ? Height bmse000549 1 50 4.248 ? Height bmse000549 1 51 83.445 ? Height bmse000549 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 7.959 ? bmse000549 1 2 1 7.121 ? bmse000549 1 3 1 7.103 ? bmse000549 1 4 1 6.623 ? bmse000549 1 5 1 6.619 ? bmse000549 1 6 1 6.607 ? bmse000549 1 7 1 6.601 ? bmse000549 1 8 1 6.555 ? bmse000549 1 9 1 2.855 ? bmse000549 1 10 1 2.833 ? bmse000549 1 11 1 2.821 ? bmse000549 1 12 1 2.809 ? bmse000549 1 13 1 2.472 ? bmse000549 1 14 1 2.454 ? bmse000549 1 15 1 2.436 ? bmse000549 1 16 1 2.418 ? bmse000549 1 17 1 2.388 ? bmse000549 1 18 1 2.366 ? bmse000549 1 19 1 2.361 ? bmse000549 1 20 1 2.231 ? bmse000549 1 21 1 2.211 ? bmse000549 1 22 1 2.190 ? bmse000549 1 23 1 2.093 ? bmse000549 1 24 1 2.031 ? bmse000549 1 25 1 2.026 ? bmse000549 1 26 1 2.015 ? bmse000549 1 27 1 2.001 ? bmse000549 1 28 1 1.996 ? bmse000549 1 29 1 1.989 ? bmse000549 1 30 1 1.859 ? bmse000549 1 31 1 1.853 ? bmse000549 1 32 1 1.840 ? bmse000549 1 33 1 1.836 ? bmse000549 1 34 1 1.681 ? bmse000549 1 35 1 1.657 ? bmse000549 1 36 1 1.639 ? bmse000549 1 37 1 1.634 ? bmse000549 1 38 1 1.585 ? bmse000549 1 39 1 1.581 ? bmse000549 1 40 1 1.558 ? bmse000549 1 41 1 1.548 ? bmse000549 1 42 1 1.533 ? bmse000549 1 43 1 1.523 ? bmse000549 1 44 1 1.478 ? bmse000549 1 45 1 1.472 ? bmse000549 1 46 1 1.451 ? bmse000549 1 47 1 1.432 ? bmse000549 1 48 1 1.405 ? bmse000549 1 49 1 1.397 ? bmse000549 1 50 1 1.381 ? bmse000549 1 51 1 0.901 ? bmse000549 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000549 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 30303.0303030303 ? ? bmse000549 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000549 2 4 $software_4 ? ? bmse000549 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000549 2 2 ? ? bmse000549 2 3 ? ? bmse000549 2 4 ? ? bmse000549 2 5 ? ? bmse000549 2 6 ? ? bmse000549 2 7 ? ? bmse000549 2 8 ? ? bmse000549 2 9 ? ? bmse000549 2 10 ? ? bmse000549 2 11 ? ? bmse000549 2 12 ? ? bmse000549 2 13 ? ? bmse000549 2 14 ? ? bmse000549 2 15 ? ? bmse000549 2 16 ? ? bmse000549 2 17 ? ? bmse000549 2 18 ? ? bmse000549 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 221.322 ? s bmse000549 2 2 1 157.898 ? s bmse000549 2 3 1 140.210 ? s bmse000549 2 4 1 133.404 ? s bmse000549 2 5 1 128.907 ? s bmse000549 2 6 1 117.826 ? s bmse000549 2 7 1 115.508 ? s bmse000549 2 8 1 52.953 ? s bmse000549 2 9 1 50.251 ? s bmse000549 2 10 1 46.732 ? s bmse000549 2 11 1 41.221 ? s bmse000549 2 12 1 37.895 ? s bmse000549 2 13 1 34.459 ? s bmse000549 2 14 1 32.028 ? s bmse000549 2 15 1 29.178 ? s bmse000549 2 16 1 28.578 ? s bmse000549 2 17 1 23.964 ? s bmse000549 2 18 1 15.957 ? s bmse000549 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 221.322 ? ? ? 1 1 1 C11 ? bmse000549 2 2 1 ? ? 157.898 ? ? ? 1 1 1 C20 ? bmse000549 2 3 1 ? ? 140.210 ? ? ? 1 1 1 C16 ? bmse000549 2 4 1 ? ? 133.404 ? ? ? 1 1 1 C14 ? bmse000549 2 5 1 ? ? 128.907 ? ? ? 1 1 1 C17 ? bmse000549 2 6 1 ? ? 117.826 ? ? ? 1 1 1 C18 ? bmse000549 2 7 1 ? ? 115.508 ? ? ? 1 1 1 C19 ? bmse000549 2 8 1 ? ? 52.953 ? ? ? 1 1 1 C3 ? bmse000549 2 9 1 ? ? 50.251 ? ? ? 1 1 1 C4 ? bmse000549 2 10 1 ? ? 46.732 ? ? ? 1 1 1 C6 ? bmse000549 2 11 1 ? ? 41.221 ? ? ? 1 1 1 C5 ? bmse000549 2 12 1 ? ? 37.895 ? ? ? 1 1 1 C12 ? bmse000549 2 13 1 ? ? 34.459 ? ? ? 1 1 1 C7 ? bmse000549 2 14 1 ? ? 32.028 ? ? ? 1 1 1 C15 ? bmse000549 2 15 1 ? ? 29.178 ? ? ? 1 1 1 C10 ? bmse000549 2 16 1 ? ? 28.578 ? ? ? 1 1 1 C9 ? bmse000549 2 17 1 ? ? 23.964 ? ? ? 1 1 1 C8 ? bmse000549 2 18 1 ? ? 15.957 ? ? ? 1 1 1 C13 ? bmse000549 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000549 2 2 ? ? bmse000549 2 3 ? ? bmse000549 2 4 ? ? bmse000549 2 5 ? ? bmse000549 2 6 ? ? bmse000549 2 7 ? ? bmse000549 2 8 ? ? bmse000549 2 9 ? ? bmse000549 2 10 ? ? bmse000549 2 11 ? ? bmse000549 2 12 ? ? bmse000549 2 13 ? ? bmse000549 2 14 ? ? bmse000549 2 15 ? ? bmse000549 2 16 ? ? bmse000549 2 17 ? ? bmse000549 2 18 ? ? bmse000549 2 19 ? ? bmse000549 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 1.626 ? Height bmse000549 2 2 1.883 ? Height bmse000549 2 3 1.318 ? Height bmse000549 2 4 1.789 ? Height bmse000549 2 5 2.943 ? Height bmse000549 2 6 3.502 ? Height bmse000549 2 7 3.004 ? Height bmse000549 2 8 4.623 ? Height bmse000549 2 9 2.483 ? Height bmse000549 2 10 3.693 ? Height bmse000549 2 11 4.801 ? Height bmse000549 2 12 2.865 ? Height bmse000549 2 13 5.389 ? Height bmse000549 2 14 5.680 ? Height bmse000549 2 15 4.087 ? Height bmse000549 2 16 2.988 ? Height bmse000549 2 17 3.436 ? Height bmse000549 2 18 2.685 ? Height bmse000549 2 19 2.414 ? Height bmse000549 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 221.322 ? bmse000549 2 2 1 157.911 ? bmse000549 2 3 1 140.214 ? bmse000549 2 4 1 133.422 ? bmse000549 2 5 1 128.933 ? bmse000549 2 6 1 117.835 ? bmse000549 2 7 1 115.533 ? bmse000549 2 8 1 52.973 ? bmse000549 2 9 1 50.277 ? bmse000549 2 10 1 46.757 ? bmse000549 2 11 1 41.239 ? bmse000549 2 12 1 37.920 ? bmse000549 2 13 1 34.478 ? bmse000549 2 14 1 32.056 ? bmse000549 2 15 1 29.203 ? bmse000549 2 16 1 28.601 ? bmse000549 2 17 1 23.987 ? bmse000549 2 18 1 15.990 ? bmse000549 2 19 1 15.975 ? bmse000549 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000549 _Spectral_peak_list.ID 3 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 28943.5600578871 ? ? bmse000549 3 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 2 $software_2 ? ? bmse000549 3 4 $software_4 ? ? bmse000549 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000549 3 2 ? ? bmse000549 3 3 ? ? bmse000549 3 4 ? ? bmse000549 3 5 ? ? bmse000549 3 6 ? ? bmse000549 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 128.916 ? s bmse000549 3 2 1 117.834 ? s bmse000549 3 3 1 115.522 ? s bmse000549 3 4 1 52.960 ? s bmse000549 3 5 1 46.747 ? s bmse000549 3 6 1 41.231 ? s bmse000549 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 128.916 ? ? ? 1 1 1 C17 ? bmse000549 3 2 1 ? ? 117.834 ? ? ? 1 1 1 C18 ? bmse000549 3 3 1 ? ? 115.522 ? ? ? 1 1 1 C19 ? bmse000549 3 4 1 ? ? 52.960 ? ? ? 1 1 1 C3 ? bmse000549 3 5 1 ? ? 46.747 ? ? ? 1 1 1 C6 ? bmse000549 3 6 1 ? ? 41.231 ? ? ? 1 1 1 C5 ? bmse000549 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000549 _Spectral_peak_list.ID 4 _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 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 28943.5600578871 ? ? bmse000549 4 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 2 $software_2 ? ? bmse000549 4 4 $software_4 ? ? bmse000549 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000549 4 2 ? ? bmse000549 4 3 ? ? bmse000549 4 4 ? ? bmse000549 4 5 ? ? bmse000549 4 6 ? ? bmse000549 4 7 ? ? bmse000549 4 8 ? ? bmse000549 4 9 ? ? bmse000549 4 10 ? ? bmse000549 4 11 ? ? bmse000549 4 12 ? ? bmse000549 4 13 ? ? bmse000549 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 128.915 ? positive ? s bmse000549 4 2 1 117.833 ? positive ? s bmse000549 4 3 1 115.521 ? positive ? s bmse000549 4 4 1 52.959 ? positive ? s bmse000549 4 5 1 46.746 ? positive ? s bmse000549 4 6 1 41.230 ? positive ? s bmse000549 4 7 1 37.898 ? negative ? s bmse000549 4 8 1 34.462 ? negative ? s bmse000549 4 9 1 32.037 ? negative ? s bmse000549 4 10 1 29.184 ? negative ? s bmse000549 4 11 1 28.580 ? negative ? s bmse000549 4 12 1 23.969 ? negative ? s bmse000549 4 13 1 15.965 ? positive ? s bmse000549 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 128.915 ? ? ? 1 1 1 C17 ? bmse000549 4 2 1 ? ? 117.833 ? ? ? 1 1 1 C18 ? bmse000549 4 3 1 ? ? 115.521 ? ? ? 1 1 1 C19 ? bmse000549 4 4 1 ? ? 52.959 ? ? ? 1 1 1 C3 ? bmse000549 4 5 1 ? ? 46.746 ? ? ? 1 1 1 C6 ? bmse000549 4 6 1 ? ? 41.230 ? ? ? 1 1 1 C5 ? bmse000549 4 7 1 ? ? 37.898 ? ? ? 1 1 1 C12 ? bmse000549 4 8 1 ? ? 34.462 ? ? ? 1 1 1 C7 ? bmse000549 4 9 1 ? ? 32.037 ? ? ? 1 1 1 C15 ? bmse000549 4 10 1 ? ? 29.184 ? ? ? 1 1 1 C10 ? bmse000549 4 11 1 ? ? 28.580 ? ? ? 1 1 1 C9 ? bmse000549 4 12 1 ? ? 23.969 ? ? ? 1 1 1 C8 ? bmse000549 4 13 1 ? ? 15.965 ? ? ? 1 1 1 C13 ? bmse000549 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000549 _Spectral_peak_list.ID 5 _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 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _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" ? 4699.24812030075 ? ? bmse000549 5 2 C 13 "Full C" ? 21367.5213675214 ? ? bmse000549 5 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 ? ? bmse000549 5 3 $software_3 ? ? bmse000549 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000549 5 2 ? ? bmse000549 5 3 ? ? bmse000549 5 4 ? ? bmse000549 5 5 ? ? bmse000549 5 6 ? ? bmse000549 5 7 ? ? bmse000549 5 8 ? ? bmse000549 5 9 ? ? bmse000549 5 10 ? ? bmse000549 5 11 ? ? bmse000549 5 12 ? ? bmse000549 5 13 ? ? bmse000549 5 14 ? ? bmse000549 5 15 ? ? bmse000549 5 16 ? ? bmse000549 5 17 ? ? bmse000549 5 18 ? ? bmse000549 5 19 ? ? bmse000549 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.113 ? ? bmse000549 5 1 2 127.094 ? ? bmse000549 5 2 1 6.556 ? ? bmse000549 5 2 2 115.840 ? ? bmse000549 5 3 1 6.615 ? ? bmse000549 5 3 2 113.824 ? ? bmse000549 5 4 1 1.544 ? ? bmse000549 5 4 2 51.400 ? ? bmse000549 5 5 1 2.217 ? ? bmse000549 5 5 2 44.785 ? ? bmse000549 5 6 1 1.574 ? ? bmse000549 5 6 2 39.450 ? ? bmse000549 5 7 1 2.454 ? ? bmse000549 5 7 2 36.123 ? ? bmse000549 5 8 1 2.077 ? ? bmse000549 5 8 2 36.123 ? ? bmse000549 5 9 1 1.849 ? ? bmse000549 5 9 2 32.831 ? ? bmse000549 5 10 1 1.436 ? ? bmse000549 5 10 2 32.831 ? ? bmse000549 5 11 1 2.824 ? ? bmse000549 5 11 2 30.161 ? ? bmse000549 5 12 1 2.062 ? ? bmse000549 5 12 2 30.161 ? ? bmse000549 5 13 1 2.012 ? ? bmse000549 5 13 2 27.491 ? ? bmse000549 5 14 1 1.408 ? ? bmse000549 5 14 2 27.491 ? ? bmse000549 5 15 1 2.372 ? ? bmse000549 5 15 2 26.818 ? ? bmse000549 5 16 1 1.454 ? ? bmse000549 5 16 2 26.818 ? ? bmse000549 5 17 1 2.057 ? ? bmse000549 5 17 2 22.180 ? ? bmse000549 5 18 1 1.671 ? ? bmse000549 5 18 2 22.180 ? ? bmse000549 5 19 1 0.904 ? ? bmse000549 5 19 2 14.218 ? ? bmse000549 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 7.113 ? ? ? 1 1 1 H39 ? bmse000549 5 1 2 ? ? 127.094 ? ? ? 1 1 1 C17 ? bmse000549 5 2 1 ? ? 6.556 ? ? ? 1 1 1 H40 ? bmse000549 5 2 2 ? ? 115.840 ? ? ? 1 1 1 C18 ? bmse000549 5 3 1 ? ? 6.615 ? ? ? 1 1 1 H41 ? bmse000549 5 3 2 ? ? 113.824 ? ? ? 1 1 1 C19 ? bmse000549 5 4 1 ? ? 1.544 ? ? ? 1 1 1 H21 ? bmse000549 5 4 2 ? ? 51.400 ? ? ? 1 1 1 C3 "Long range coupling with peak(s) to c8" bmse000549 5 5 1 ? ? 2.217 ? ? ? 1 1 1 H23 ? bmse000549 5 5 2 ? ? 44.785 ? ? ? 1 1 1 C6 ? bmse000549 5 6 1 ? ? 1.574 ? ? ? 1 1 1 H22 ? bmse000549 5 6 2 ? ? 39.450 ? ? ? 1 1 1 C5 ? bmse000549 5 7 1 ? ? 2.454 ? ? ? 1 1 1 H32 ? bmse000549 5 7 1 ? ? 2.454 ? ? ? 1 1 1 H33 ? bmse000549 5 7 2 ? ? 36.123 ? ? ? 1 1 1 C12 ? bmse000549 5 8 1 ? ? 2.077 ? ? ? 1 1 1 H32 ? bmse000549 5 8 1 ? ? 2.077 ? ? ? 1 1 1 H33 ? bmse000549 5 8 2 ? ? 36.123 ? ? ? 1 1 1 C12 ? bmse000549 5 9 1 ? ? 1.849 ? ? ? 1 1 1 H24 ? bmse000549 5 9 1 ? ? 1.849 ? ? ? 1 1 1 H25 ? bmse000549 5 9 2 ? ? 32.831 ? ? ? 1 1 1 C7 ? bmse000549 5 10 1 ? ? 1.436 ? ? ? 1 1 1 H24 ? bmse000549 5 10 1 ? ? 1.436 ? ? ? 1 1 1 H25 ? bmse000549 5 10 2 ? ? 32.831 ? ? ? 1 1 1 C7 ? bmse000549 5 11 1 ? ? 2.824 ? ? ? 1 1 1 H37 ? bmse000549 5 11 1 ? ? 2.824 ? ? ? 1 1 1 H38 ? bmse000549 5 11 2 ? ? 30.161 ? ? ? 1 1 1 C15 ? bmse000549 5 12 1 ? ? 2.062 ? ? ? 1 1 1 H37 ? bmse000549 5 12 1 ? ? 2.062 ? ? ? 1 1 1 H38 ? bmse000549 5 12 2 ? ? 30.161 ? ? ? 1 1 1 C15 ? bmse000549 5 13 1 ? ? 2.012 ? ? ? 1 1 1 H30 ? bmse000549 5 13 1 ? ? 2.012 ? ? ? 1 1 1 H31 ? bmse000549 5 13 2 ? ? 27.491 ? ? ? 1 1 1 C10 ? bmse000549 5 14 1 ? ? 1.408 ? ? ? 1 1 1 H30 ? bmse000549 5 14 1 ? ? 1.408 ? ? ? 1 1 1 H31 ? bmse000549 5 14 2 ? ? 27.491 ? ? ? 1 1 1 C10 ? bmse000549 5 15 1 ? ? 2.372 ? ? ? 1 1 1 H28 ? bmse000549 5 15 1 ? ? 2.372 ? ? ? 1 1 1 H29 ? bmse000549 5 15 2 ? ? 26.818 ? ? ? 1 1 1 C9 ? bmse000549 5 16 1 ? ? 1.454 ? ? ? 1 1 1 H28 ? bmse000549 5 16 1 ? ? 1.454 ? ? ? 1 1 1 H29 ? bmse000549 5 16 2 ? ? 26.818 ? ? ? 1 1 1 C9 ? bmse000549 5 17 1 ? ? 2.057 ? ? ? 1 1 1 H26 ? bmse000549 5 17 1 ? ? 2.057 ? ? ? 1 1 1 H27 ? bmse000549 5 17 2 ? ? 22.180 ? ? ? 1 1 1 C8 ? bmse000549 5 18 1 ? ? 1.671 ? ? ? 1 1 1 H26 ? bmse000549 5 18 1 ? ? 1.671 ? ? ? 1 1 1 H27 ? bmse000549 5 18 2 ? ? 22.180 ? ? ? 1 1 1 C8 ? bmse000549 5 19 1 ? ? 0.904 ? ? ? 1 1 1 H34 ? bmse000549 5 19 1 ? ? 0.904 ? ? ? 1 1 1 H35 ? bmse000549 5 19 1 ? ? 0.904 ? ? ? 1 1 1 H36 ? bmse000549 5 19 2 ? ? 14.218 ? ? ? 1 1 1 C13 ? bmse000549 5 stop_ save_