data_bmse000562 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000562 _Entry.Title retinoic_acid _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 retinoic_acid 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 ? ? bmse000562 2 Mark Anderson E. ? bmse000562 3 John Markley L. ? bmse000562 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 bmse000562 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000562 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 20 bmse000562 "1H chemical shifts" 27 bmse000562 "1H chemical shifts" 27 bmse000562 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" bmse000562 2 2009-03-17 2009-03-17 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000562 3 2009-06-03 2009-06-03 update Author "Updated data with new 13C reference" bmse000562 4 2009-06-04 2009-06-04 update Author "Updated data with new 13C reference" bmse000562 5 2009-06-18 2009-06-18 update Author "removed previous assignments," bmse000562 6 2009-06-18 2009-06-18 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000562 7 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000562 8 2010-03-08 2010-03-08 update Author "updated peak lists and data because of new referencing" bmse000562 9 2010-11-12 2010-11-12 update BMRB "Reset sweep widths to those found in parameter files" bmse000562 10 2010-11-12 2010-11-12 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000562 11 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000562 12 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000562 13 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000562 14 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000562 15 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000562 16 2011-10-14 2011-10-14 update BMRB "Fixed erroneous data paths" bmse000562 17 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000562 18 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165342 to database loop" bmse000562 19 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000562 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000562 _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. ? bmse000562 1 2 T. Barrett T. ? ? bmse000562 1 3 D. Benson D. A. ? bmse000562 1 4 S. Bryant S. H. ? bmse000562 1 5 K. Canese K. ? ? bmse000562 1 6 V. Chetvenin V. ? ? bmse000562 1 7 D. Church D. M. ? bmse000562 1 8 M. DiCuccio M. ? ? bmse000562 1 9 R. Edgar R. ? ? bmse000562 1 10 S. Federhen S. ? ? bmse000562 1 11 L. Geer L. Y. ? bmse000562 1 12 W. Helmberg W. ? ? bmse000562 1 13 Y. Kapustin Y. ? ? bmse000562 1 14 D. Kenton D. L. ? bmse000562 1 15 O. Khovayko O. ? ? bmse000562 1 16 D. Lipman D. J. ? bmse000562 1 17 T. Madden T. L. ? bmse000562 1 18 D. Maglott D. R. ? bmse000562 1 19 J. Ostell J. ? ? bmse000562 1 20 K. Pruitt K. D. ? bmse000562 1 21 G. Schuler G. D. ? bmse000562 1 22 L. Schriml L. M. ? bmse000562 1 23 E. Sequeira E. ? ? bmse000562 1 24 S. Sherry S. T. ? bmse000562 1 25 K. Sirotkin K. ? ? bmse000562 1 26 A. Souvorov A. ? ? bmse000562 1 27 G. Starchenko G. ? ? bmse000562 1 28 T. Suzek T. O. ? bmse000562 1 29 R. Tatusov R. ? ? bmse000562 1 30 T. Tatusova T. A. ? bmse000562 1 31 L. Bagner L. ? ? bmse000562 1 32 E. Yaschenko E. ? ? bmse000562 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000562 _Assembly.ID 1 _Assembly.Name 'retinoic acid' _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 retinoic-acid 1 $retinoic-acid yes native no no ? ? ? bmse000562 1 stop_ save_ save_retinoic-acid _Entity.Sf_category entity _Entity.Sf_framecode retinoic-acid _Entity.Entry_ID bmse000562 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name retinoic-acid _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 bmse000562 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 bmse000562 _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 $retinoic-acid . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000562 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 bmse000562 _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 $retinoic-acid . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000562 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000562 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'retinoic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000562 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ ; _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 'C20 H28 O2' _Chem_comp.Formula_weight 300.43512 _Chem_comp.Formula_mono_iso_wt_nat 300.208930143 _Chem_comp.Formula_mono_iso_wt_13C 320.276026899 _Chem_comp.Formula_mono_iso_wt_15N 300.208930143 _Chem_comp.Formula_mono_iso_wt_13C_15N 320.276026899 _Chem_comp.Image_file_name standards/retinoic_acid/lit/444795.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/retinoic_acid/lit/444795.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 Tretinoin synonym bmse000562 1 "Retinoic acid, 9-cis-" synonym bmse000562 1 Alitretinoin synonym bmse000562 1 "Panretin Gel" synonym bmse000562 1 "Vitamin A acid, all-trans-" synonym bmse000562 1 "beta-Retinoic acid" synonym bmse000562 1 "Vitamin A acid" synonym bmse000562 1 "Retinoic Acid" synonym bmse000562 1 "all-trans-Retinoic acid" synonym bmse000562 1 "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid" synonym bmse000562 1 "trans-Retinoic acid" synonym bmse000562 1 tretinoin synonym bmse000562 1 "2,4,6,8-Nonatetranoic acid, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-" synonym bmse000562 1 "Vitamin A1 acid, all-trans-" synonym bmse000562 1 "Retinoic acid, all-trans-" synonym bmse000562 1 "2,4,6,8-Nonatetraenoic acid, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)-" synonym bmse000562 1 "9-CIS-RETINOIC ACID" synonym bmse000562 1 "2,4,6,8-Nonatetraenoic acid, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,4E,6Z,8E)-" synonym bmse000562 1 "Tretinoin, all-trans-" synonym bmse000562 1 "Tretinoin/All-Trans Retinoic Acid" synonym bmse000562 1 "Tretin M" synonym bmse000562 1 "all-trans-Vitamin A1 acid" synonym bmse000562 1 "3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexene-1-yl)-2,4,6,8-nonatetraenoic acid (ECL)" synonym bmse000562 1 "all-trans-Vitamin A acid" synonym bmse000562 1 9-cis-Tretinoin synonym bmse000562 1 "Retionic acid" synonym bmse000562 1 "beta-Retinoic acid" synonym bmse000562 1 all-trans-Tretinoin synonym bmse000562 1 "(all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid" synonym bmse000562 1 "all-trans-beta-Retinoic acid" synonym bmse000562 1 "all trans-Retinoic acid" synonym bmse000562 1 "Retinoic acid, cis-9,trans-13-" synonym bmse000562 1 "Retin A" synonym bmse000562 1 "9(Z)-Retinoic acid" synonym bmse000562 1 "3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid" synonym bmse000562 1 "all-(E)-Retinoic acid" synonym bmse000562 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 "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid" PUBCHEM_IUPAC_NAME bmse000562 1 "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid" PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000562 1 "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid" PUBCHEM_IUPAC_OPENEYE_NAME bmse000562 1 "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid" PUBCHEM_IUPAC_CAS_NAME bmse000562 1 "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid" PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000562 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C bmse000562 1 isomeric CC1=C(C(CCC1)(C)C)\C=C\C(=C\C=C\C(=C\C(=O)O)\C)\C bmse000562 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 ? ? ? ? 8.1962 4.4400 bmse000562 1 O2 O ? ? ? ? 6.4641 4.4400 bmse000562 1 C3 C ? ? ? ? 3.0000 -3.5600 bmse000562 1 C4 C ? ? ? ? 3.0000 -4.5600 bmse000562 1 C5 C ? ? ? ? 3.8660 -5.0600 bmse000562 1 C6 C ? ? ? ? 3.8660 -3.0600 bmse000562 1 C7 C ? ? ? ? 4.7321 -4.5600 bmse000562 1 C8 C ? ? ? ? 4.7321 -3.5600 bmse000562 1 C9 C ? ? ? ? 2.0000 -3.5600 bmse000562 1 C10 C ? ? ? ? 2.5000 -2.6940 bmse000562 1 C11 C ? ? ? ? 3.8660 -2.0600 bmse000562 1 C12 C ? ? ? ? 5.5981 -3.0600 bmse000562 1 C13 C ? ? ? ? 4.7321 -1.5600 bmse000562 1 C14 C ? ? ? ? 4.7321 -0.5600 bmse000562 1 C15 C ? ? ? ? 3.8660 -0.0600 bmse000562 1 C16 C ? ? ? ? 5.5981 -0.0600 bmse000562 1 C17 C ? ? ? ? 5.5981 0.9400 bmse000562 1 C18 C ? ? ? ? 6.4641 1.4400 bmse000562 1 C19 C ? ? ? ? 6.4641 2.4400 bmse000562 1 C20 C ? ? ? ? 5.5981 2.9400 bmse000562 1 C21 C ? ? ? ? 7.3301 2.9400 bmse000562 1 C22 C ? ? ? ? 7.3301 3.9400 bmse000562 1 H23 H ? ? ? ? 2.3894 -4.4523 bmse000562 1 H24 H ? ? ? ? 2.7880 -5.1426 bmse000562 1 H25 H ? ? ? ? 3.4675 -5.5350 bmse000562 1 H26 H ? ? ? ? 4.2646 -5.5350 bmse000562 1 H27 H ? ? ? ? 4.9441 -5.1426 bmse000562 1 H28 H ? ? ? ? 5.3426 -4.4523 bmse000562 1 H29 H ? ? ? ? 2.0000 -2.9400 bmse000562 1 H30 H ? ? ? ? 1.3800 -3.5600 bmse000562 1 H31 H ? ? ? ? 2.0000 -4.1800 bmse000562 1 H32 H ? ? ? ? 3.0369 -2.3840 bmse000562 1 H33 H ? ? ? ? 2.1900 -2.1570 bmse000562 1 H34 H ? ? ? ? 1.9631 -3.0040 bmse000562 1 H35 H ? ? ? ? 3.3291 -1.7500 bmse000562 1 H36 H ? ? ? ? 5.9081 -3.5969 bmse000562 1 H37 H ? ? ? ? 6.1350 -2.7500 bmse000562 1 H38 H ? ? ? ? 5.2881 -2.5231 bmse000562 1 H39 H ? ? ? ? 5.2690 -1.8700 bmse000562 1 H40 H ? ? ? ? 4.1760 0.4769 bmse000562 1 H41 H ? ? ? ? 3.3291 0.2500 bmse000562 1 H42 H ? ? ? ? 3.5560 -0.5969 bmse000562 1 H43 H ? ? ? ? 6.1350 -0.3700 bmse000562 1 H44 H ? ? ? ? 5.0611 1.2500 bmse000562 1 H45 H ? ? ? ? 7.0010 1.1300 bmse000562 1 H46 H ? ? ? ? 5.9081 3.4769 bmse000562 1 H47 H ? ? ? ? 5.0611 3.2500 bmse000562 1 H48 H ? ? ? ? 5.2881 2.4031 bmse000562 1 H49 H ? ? ? ? 7.8671 2.6300 bmse000562 1 H50 H ? ? ? ? 8.1962 5.0600 bmse000562 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 ? bmse000562 1 O2 O2 ? bmse000562 1 C3 C3 ? bmse000562 1 C4 C4 ? bmse000562 1 C5 C5 ? bmse000562 1 C6 C6 ? bmse000562 1 C7 C7 ? bmse000562 1 C8 C8 ? bmse000562 1 C9 C9 ? bmse000562 1 C10 C10 ? bmse000562 1 C11 C11 ? bmse000562 1 C12 C12 ? bmse000562 1 C13 C13 ? bmse000562 1 C14 C14 ? bmse000562 1 C15 C15 ? bmse000562 1 C16 C16 ? bmse000562 1 C17 C17 ? bmse000562 1 C18 C18 ? bmse000562 1 C19 C19 ? bmse000562 1 C20 C20 ? bmse000562 1 C21 C21 ? bmse000562 1 C22 C22 ? bmse000562 1 H23 H23 ? bmse000562 1 H24 H24 ? bmse000562 1 H25 H25 ? bmse000562 1 H26 H26 ? bmse000562 1 H27 H27 ? bmse000562 1 H28 H28 ? bmse000562 1 H29 H29 ? bmse000562 1 H30 H30 ? bmse000562 1 H31 H31 ? bmse000562 1 H32 H32 ? bmse000562 1 H33 H33 ? bmse000562 1 H34 H34 ? bmse000562 1 H35 H35 ? bmse000562 1 H36 H36 ? bmse000562 1 H37 H37 ? bmse000562 1 H38 H38 ? bmse000562 1 H39 H39 ? bmse000562 1 H40 H40 ? bmse000562 1 H41 H41 ? bmse000562 1 H42 H42 ? bmse000562 1 H43 H43 ? bmse000562 1 H44 H44 ? bmse000562 1 H45 H45 ? bmse000562 1 H46 H46 ? bmse000562 1 H47 H47 ? bmse000562 1 H48 H48 ? bmse000562 1 H49 H49 ? bmse000562 1 H50 H50 ? bmse000562 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 O1 C22 ? bmse000562 1 2 covalent SING O1 H50 ? bmse000562 1 3 covalent DOUB O2 C22 ? bmse000562 1 4 covalent SING C3 C4 ? bmse000562 1 5 covalent SING C3 C6 ? bmse000562 1 6 covalent SING C3 C9 ? bmse000562 1 7 covalent SING C3 C10 ? bmse000562 1 8 covalent SING C4 C5 ? bmse000562 1 9 covalent SING C4 H23 ? bmse000562 1 10 covalent SING C4 H24 ? bmse000562 1 11 covalent SING C5 C7 ? bmse000562 1 12 covalent SING C5 H25 ? bmse000562 1 13 covalent SING C5 H26 ? bmse000562 1 14 covalent DOUB C6 C8 ? bmse000562 1 15 covalent SING C6 C11 ? bmse000562 1 16 covalent SING C7 C8 ? bmse000562 1 17 covalent SING C7 H27 ? bmse000562 1 18 covalent SING C7 H28 ? bmse000562 1 19 covalent SING C8 C12 ? bmse000562 1 20 covalent SING C9 H29 ? bmse000562 1 21 covalent SING C9 H30 ? bmse000562 1 22 covalent SING C9 H31 ? bmse000562 1 23 covalent SING C10 H32 ? bmse000562 1 24 covalent SING C10 H33 ? bmse000562 1 25 covalent SING C10 H34 ? bmse000562 1 26 covalent DOUB C11 C13 ? bmse000562 1 27 covalent SING C11 H35 ? bmse000562 1 28 covalent SING C12 H36 ? bmse000562 1 29 covalent SING C12 H37 ? bmse000562 1 30 covalent SING C12 H38 ? bmse000562 1 31 covalent SING C13 C14 ? bmse000562 1 32 covalent SING C13 H39 ? bmse000562 1 33 covalent SING C14 C15 ? bmse000562 1 34 covalent DOUB C14 C16 ? bmse000562 1 35 covalent SING C15 H40 ? bmse000562 1 36 covalent SING C15 H41 ? bmse000562 1 37 covalent SING C15 H42 ? bmse000562 1 38 covalent SING C16 C17 ? bmse000562 1 39 covalent SING C16 H43 ? bmse000562 1 40 covalent DOUB C17 C18 ? bmse000562 1 41 covalent SING C17 H44 ? bmse000562 1 42 covalent SING C18 C19 ? bmse000562 1 43 covalent SING C18 H45 ? bmse000562 1 44 covalent SING C19 C20 ? bmse000562 1 45 covalent DOUB C19 C21 ? bmse000562 1 46 covalent SING C20 H46 ? bmse000562 1 47 covalent SING C20 H47 ? bmse000562 1 48 covalent SING C20 H48 ? bmse000562 1 49 covalent SING C21 C22 ? bmse000562 1 50 covalent SING C21 H49 ? bmse000562 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 85165342 sid ? "retinoic acid" ? "matching entry" ? bmse000562 1 no PubChem 444795 cid ? "retinoic acid" ? "matching entry" ? bmse000562 1 no PubChem 10321438 sid ? "retinoic acid" ? "matching entry" ? bmse000562 1 no PubChem 56314565 sid ? "retinoic acid" ? "matching entry" ? bmse000562 1 no PubChem 24702082 sid ? "retinoic acid" ? "matching entry" ? bmse000562 1 no PubChem 50126362 sid ? "retinoic acid" ? "matching entry" ? bmse000562 1 no PubChem 31294611 sid ? "retinoic acid" ? "matching entry" ? bmse000562 1 no PubChem 416403 sid ? "retinoic acid" ? "matching entry" ? bmse000562 1 no PubChem 24278674 sid ? "retinoic acid" ? "matching entry" ? bmse000562 1 no PubChem 8143163 sid ? "retinoic acid" ? "matching entry" ? bmse000562 1 no PubChem 8149916 sid ? "retinoic acid" ? "matching entry" ? bmse000562 1 no PubChem 47216527 sid ? "retinoic acid" ? "matching entry" ? bmse000562 1 no PubChem 26716947 sid ? "retinoic acid" ? "matching entry" ? bmse000562 1 no PubChem 10474256 sid ? "retinoic acid" ? "matching entry" ? bmse000562 1 no PubChem 46392576 sid ? "retinoic acid" ? "matching entry" ? bmse000562 1 no PubChem 164122 sid ? "retinoic acid" ? "matching entry" ? bmse000562 1 no PubChem 7847162 sid ? "retinoic acid" ? "matching entry" ? bmse000562 1 no PubChem 17396973 sid ? "retinoic acid" ? "matching entry" ? bmse000562 1 no "CAS Registry" 5300-03-8 "registry number" ? "retinoic acid" ? "matching entry" ? bmse000562 1 no "CAS Registry" 302-79-4 "registry number" ? "retinoic acid" ? "matching entry" ? bmse000562 1 no Sigma-Aldrich R2625_SIGMA ? ? "retinoic acid" ? "matching entry" ? bmse000562 1 no ChEBI CHEBI:15367 ? ? "retinoic acid" ? "matching entry" ? bmse000562 1 no ChemBank BSPBio_001500 ? ? "retinoic acid" ? "matching entry" ? bmse000562 1 no HSDB 7186 ? ? "retinoic acid" ? "matching entry" ? bmse000562 1 no ChemIDplus 005300038 ? ? "retinoic acid" ? "matching entry" ? bmse000562 1 no "Shanghai Institute of Organic Chemistry" 1n4h ? ? "retinoic acid" ? "matching entry" ? bmse000562 1 no ChemSpider 13728944 ? ? "retinoic acid" ? "matching entry" ? bmse000562 1 no MMDB 53830.2 ? ? "retinoic acid" ? "matching entry" ? bmse000562 1 no CCRIS 7098 ? ? "retinoic acid" ? "matching entry" ? bmse000562 1 no DTP/NCI 122758 ? ? "retinoic acid" ? "matching entry" ? bmse000562 1 no NIST 2009898441 ? ? "retinoic acid" ? "matching entry" ? bmse000562 1 no "EPA DSSTox" 54279 ? ? "retinoic acid" ? "matching entry" ? bmse000562 1 no LipidMAPS LMPR01090019 ? ? "retinoic acid" ? "matching entry" ? bmse000562 1 no PDSP Prestwick_424 ? ? "retinoic acid" ? "matching entry" ? bmse000562 1 no "NINDS Approved Drug Screening Program" 01503119 ? ? "retinoic acid" ? "matching entry" ? bmse000562 1 no KEGG D00094 "compound ID" ? "retinoic acid" ? "matching entry" ? bmse000562 1 no NCGC NCGC00021808-15 ? ? "retinoic acid" ? "matching entry" ? bmse000562 1 yes MMCD cq_00524 ? ? "retinoic acid" ? "matching entry" ? bmse000562 1 yes MDL MFCD00001551 ? ? "retinoic acid" ? "matching entry" ? bmse000562 1 no PDB REA "Chemical Component" ? "retinoic acid" ? "matching entry" ? bmse000562 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 bmse000562 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000562 _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 "retinoic acid" "natural abundance" 1 $retinoic-acid ? Solute Saturated ? ? 1 ? Sigma "retinoic acid" n/a bmse000562 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000562 1 3 TMS ? 1 ? ? Reference 0.5 ? ? % ? ? ? ? bmse000562 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 bmse000562 _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 bmse000562 1 temperature 298 ? K bmse000562 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000562 _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" ? ? bmse000562 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000562 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000562 _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" ? ? bmse000562 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000562 2 Processing bmse000562 2 "Data analysis" bmse000562 2 "Peak picking" bmse000562 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000562 _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" ? ? bmse000562 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000562 3 "Peak picking" bmse000562 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000562 _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." ? ? bmse000562 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000562 4 "Peak picking" bmse000562 4 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000562 _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 bmse000562 _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 ? ? bmse000562 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000562 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000562 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000562 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000562 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000562 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000562 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000562 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/retinoic_acid/nmr/bmse000562/1H/* "Time-domain (raw spectral data)" ? bmse000562 1 1 standards/retinoic_acid/nmr/bmse000562/spectra_png/1H.png "Spectral image" ? bmse000562 1 2 standards/retinoic_acid/nmr/bmse000562/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000562 1 2 standards/retinoic_acid/nmr/bmse000562/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000562 1 3 standards/retinoic_acid/nmr/bmse000562/13C/* "Time-domain (raw spectral data)" ? bmse000562 1 3 standards/retinoic_acid/nmr/bmse000562/spectra_png/13C.png "Spectral image" ? bmse000562 1 4 standards/retinoic_acid/nmr/bmse000562/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000562 1 4 standards/retinoic_acid/nmr/bmse000562/spectra_png/DEPT_90.png "Spectral image" ? bmse000562 1 5 standards/retinoic_acid/nmr/bmse000562/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000562 1 5 standards/retinoic_acid/nmr/bmse000562/spectra_png/DEPT_135.png "Spectral image" ? bmse000562 1 6 standards/retinoic_acid/nmr/bmse000562/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000562 1 6 standards/retinoic_acid/nmr/bmse000562/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000562 1 7 standards/retinoic_acid/nmr/bmse000562/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000562 1 7 standards/retinoic_acid/nmr/bmse000562/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000562 1 8 standards/retinoic_acid/nmr/bmse000562/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000562 1 8 standards/retinoic_acid/nmr/bmse000562/spectra_png/HH_COSY.png "Spectral image" ? bmse000562 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 bmse000562 _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 ? ? ? bmse000562 1 C 13 TMS "methyl protons" ppm 0.00 ? indirect 1.000000000 ? ? ? bmse000562 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 bmse000562 _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 bmse000562 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000562 1 3 "1D 13C" 1 $sample_1 bmse000562 1 4 "1D DEPT90" 1 $sample_1 bmse000562 1 5 "1D DEPT135" 1 $sample_1 bmse000562 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000562 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000562 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000562 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 ? ? bmse000562 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 34.472 ? ? 1 ? ? ? C3 ? bmse000562 1 2 1 1 1 C4 C 13 39.806 ? ? 1 ? ? ? C4 ? bmse000562 1 3 1 1 1 C5 C 13 19.419 ? ? 1 ? ? ? C5 ? bmse000562 1 4 1 1 1 C6 C 13 137.872 ? ? 1 ? ? ? C6 ? bmse000562 1 5 1 1 1 C7 C 13 33.331 ? ? 1 ? ? ? C7 ? bmse000562 1 6 1 1 1 C8 C 13 130.387 ? ? 1 ? ? ? C8 ? bmse000562 1 7 1 1 1 C9 C 13 29.172 ? ? 1 ? ? ? C9 ? bmse000562 1 8 1 1 1 C10 C 13 29.172 ? ? 1 ? ? ? C10 ? bmse000562 1 9 1 1 1 C11 C 13 129.226 ? ? 1 ? ? ? C11 ? bmse000562 1 10 1 1 1 C12 C 13 21.972 ? ? 1 ? ? ? C12 ? bmse000562 1 11 1 1 1 C13 C 13 137.419 ? ? 1 ? ? ? C13 ? bmse000562 1 12 1 1 1 C14 C 13 140.478 ? ? 1 ? ? ? C14 ? bmse000562 1 13 1 1 1 C15 C 13 13.156 ? ? 1 ? ? ? C15 ? bmse000562 1 14 1 1 1 C16 C 13 129.616 ? ? 1 ? ? ? C16 ? bmse000562 1 15 1 1 1 C17 C 13 132.066 ? ? 1 ? ? ? C17 ? bmse000562 1 16 1 1 1 C18 C 13 135.113 ? ? 1 ? ? ? C18 ? bmse000562 1 17 1 1 1 C19 C 13 155.496 ? ? 1 ? ? ? C19 ? bmse000562 1 18 1 1 1 C20 C 13 14.285 ? ? 1 ? ? ? C20 ? bmse000562 1 19 1 1 1 C21 C 13 117.849 ? ? 1 ? ? ? C21 ? bmse000562 1 20 1 1 1 C22 C 13 172.467 ? ? 1 ? ? ? C22 ? bmse000562 1 21 1 1 1 H23 H 1 1.471 ? ? 1 ? ? ? H23 ? bmse000562 1 22 1 1 1 H24 H 1 1.471 ? ? 1 ? ? ? H24 ? bmse000562 1 23 1 1 1 H25 H 1 1.620 ? ? 1 ? ? ? H25 ? bmse000562 1 24 1 1 1 H26 H 1 1.620 ? ? 1 ? ? ? H26 ? bmse000562 1 25 1 1 1 H27 H 1 2.020 ? ? 4 ? ? ? H27 ? bmse000562 1 26 1 1 1 H28 H 1 2.020 ? ? 4 ? ? ? H28 ? bmse000562 1 27 1 1 1 H29 H 1 1.032 ? ? 1 ? ? ? H29 ? bmse000562 1 28 1 1 1 H30 H 1 1.032 ? ? 1 ? ? ? H30 ? bmse000562 1 29 1 1 1 H31 H 1 1.032 ? ? 1 ? ? ? H31 ? bmse000562 1 30 1 1 1 H32 H 1 1.032 ? ? 1 ? ? ? H32 ? bmse000562 1 31 1 1 1 H33 H 1 1.032 ? ? 1 ? ? ? H33 ? bmse000562 1 32 1 1 1 H34 H 1 1.032 ? ? 1 ? ? ? H34 ? bmse000562 1 33 1 1 1 H35 H 1 6.306 ? ? 4 ? ? ? H35 ? bmse000562 1 34 1 1 1 H36 H 1 1.718 ? ? 1 ? ? ? H36 ? bmse000562 1 35 1 1 1 H37 H 1 1.718 ? ? 1 ? ? ? H37 ? bmse000562 1 36 1 1 1 H38 H 1 1.718 ? ? 1 ? ? ? H38 ? bmse000562 1 37 1 1 1 H39 H 1 6.147 ? ? 4 ? ? ? H39 ? bmse000562 1 38 1 1 1 H40 H 1 2.020 ? ? 4 ? ? ? H40 ? bmse000562 1 39 1 1 1 H41 H 1 2.020 ? ? 4 ? ? ? H41 ? bmse000562 1 40 1 1 1 H42 H 1 2.020 ? ? 4 ? ? ? H42 ? bmse000562 1 41 1 1 1 H43 H 1 6.147 ? ? 4 ? ? ? H43 ? bmse000562 1 42 1 1 1 H44 H 1 7.047 ? ? 1 ? ? ? H44 ? bmse000562 1 43 1 1 1 H45 H 1 6.306 ? ? 4 ? ? ? H45 ? bmse000562 1 44 1 1 1 H46 H 1 2.369 ? ? 1 ? ? ? H46 ? bmse000562 1 45 1 1 1 H47 H 1 2.369 ? ? 1 ? ? ? H47 ? bmse000562 1 46 1 1 1 H48 H 1 2.369 ? ? 1 ? ? ? H48 ? bmse000562 1 47 1 1 1 H49 H 1 5.800 ? ? 1 ? ? ? H49 ? bmse000562 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 bmse000562 _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 ? ? bmse000562 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 ? ? bmse000562 1 4 $software_4 ? ? bmse000562 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000562 1 2 ? ? bmse000562 1 3 ? ? bmse000562 1 4 ? ? bmse000562 1 5 ? ? bmse000562 1 6 ? ? bmse000562 1 7 ? ? bmse000562 1 8 ? ? bmse000562 1 9 ? ? bmse000562 1 10 ? ? bmse000562 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 bmse000562 1 2 2 ? integration bmse000562 1 3 2 ? integration bmse000562 1 4 1 ? integration bmse000562 1 5 3 ? integration bmse000562 1 6 5 ? integration bmse000562 1 7 3 ? integration bmse000562 1 8 2 ? integration bmse000562 1 9 2 ? integration bmse000562 1 10 6 ? integration bmse000562 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 7.047 ? q bmse000562 1 2 1 6.306 ? m bmse000562 1 3 1 6.147 ? m bmse000562 1 4 1 5.800 ? s bmse000562 1 5 1 2.369 ? s bmse000562 1 6 1 2.020 ? m bmse000562 1 7 1 1.718 ? s bmse000562 1 8 1 1.620 ? m bmse000562 1 9 1 1.471 ? m bmse000562 1 10 1 1.032 ? s bmse000562 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 ? ? 7.047 ? ? ? 1 1 1 H44 ? bmse000562 1 2 1 ? ? 6.306 ? ? ? 1 1 1 H35 ? bmse000562 1 2 1 ? ? 6.306 ? ? ? 1 1 1 H45 ? bmse000562 1 3 1 ? ? 6.147 ? ? ? 1 1 1 H38 ? bmse000562 1 3 1 ? ? 6.147 ? ? ? 1 1 1 H43 ? bmse000562 1 4 1 ? ? 5.800 ? ? ? 1 1 1 H49 ? bmse000562 1 5 1 ? ? 2.369 ? ? ? 1 1 1 H46 ? bmse000562 1 5 1 ? ? 2.369 ? ? ? 1 1 1 H47 ? bmse000562 1 5 1 ? ? 2.369 ? ? ? 1 1 1 H48 ? bmse000562 1 6 1 ? ? 2.020 ? ? ? 1 1 1 H27 ? bmse000562 1 6 1 ? ? 2.020 ? ? ? 1 1 1 H28 ? bmse000562 1 6 1 ? ? 2.020 ? ? ? 1 1 1 H40 ? bmse000562 1 6 1 ? ? 2.020 ? ? ? 1 1 1 H41 ? bmse000562 1 6 1 ? ? 2.020 ? ? ? 1 1 1 H42 ? bmse000562 1 7 1 ? ? 1.718 ? ? ? 1 1 1 H36 ? bmse000562 1 7 1 ? ? 1.718 ? ? ? 1 1 1 H37 ? bmse000562 1 7 1 ? ? 1.718 ? ? ? 1 1 1 H38 ? bmse000562 1 8 1 ? ? 1.620 ? ? ? 1 1 1 H25 ? bmse000562 1 8 1 ? ? 1.620 ? ? ? 1 1 1 H26 ? bmse000562 1 9 1 ? ? 1.471 ? ? ? 1 1 1 H23 ? bmse000562 1 9 1 ? ? 1.471 ? ? ? 1 1 1 H24 ? bmse000562 1 10 1 ? ? 1.032 ? ? ? 1 1 1 H29 ? bmse000562 1 10 1 ? ? 1.032 ? ? ? 1 1 1 H30 ? bmse000562 1 10 1 ? ? 1.032 ? ? ? 1 1 1 H31 ? bmse000562 1 10 1 ? ? 1.032 ? ? ? 1 1 1 H32 ? bmse000562 1 10 1 ? ? 1.032 ? ? ? 1 1 1 H33 ? bmse000562 1 10 1 ? ? 1.032 ? ? ? 1 1 1 H34 ? bmse000562 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 ? ? bmse000562 1 2 ? ? bmse000562 1 3 ? ? bmse000562 1 4 ? ? bmse000562 1 5 ? ? bmse000562 1 6 ? ? bmse000562 1 7 ? ? bmse000562 1 8 ? ? bmse000562 1 9 ? ? bmse000562 1 10 ? ? bmse000562 1 11 ? ? bmse000562 1 12 ? ? bmse000562 1 13 ? ? bmse000562 1 14 ? ? bmse000562 1 15 ? ? bmse000562 1 16 ? ? bmse000562 1 17 ? ? bmse000562 1 18 ? ? bmse000562 1 19 ? ? bmse000562 1 20 ? ? bmse000562 1 21 ? ? bmse000562 1 22 ? ? bmse000562 1 23 ? ? bmse000562 1 24 ? ? bmse000562 1 25 ? ? bmse000562 1 26 ? ? bmse000562 1 27 ? ? bmse000562 1 28 ? ? bmse000562 1 29 ? ? bmse000562 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 3.860 ? Height bmse000562 1 2 4.619 ? Height bmse000562 1 3 4.647 ? Height bmse000562 1 4 4.396 ? Height bmse000562 1 5 7.271 ? Height bmse000562 1 6 4.748 ? Height bmse000562 1 7 7.307 ? Height bmse000562 1 8 6.333 ? Height bmse000562 1 9 11.366 ? Height bmse000562 1 10 6.304 ? Height bmse000562 1 11 6.536 ? Height bmse000562 1 12 11.189 ? Height bmse000562 1 13 41.276 ? Height bmse000562 1 14 6.637 ? Height bmse000562 1 15 13.415 ? Height bmse000562 1 16 46.627 ? Height bmse000562 1 17 40.611 ? Height bmse000562 1 18 2.756 ? Height bmse000562 1 19 6.432 ? Height bmse000562 1 20 8.714 ? Height bmse000562 1 21 6.752 ? Height bmse000562 1 22 7.670 ? Height bmse000562 1 23 3.405 ? Height bmse000562 1 24 10.547 ? Height bmse000562 1 25 8.640 ? Height bmse000562 1 26 9.327 ? Height bmse000562 1 27 7.873 ? Height bmse000562 1 28 7.964 ? Height bmse000562 1 29 101.639 ? Height bmse000562 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 7.074 ? bmse000562 1 2 1 7.051 ? bmse000562 1 3 1 7.044 ? bmse000562 1 4 1 7.021 ? bmse000562 1 5 1 6.332 ? bmse000562 1 6 1 6.313 ? bmse000562 1 7 1 6.301 ? bmse000562 1 8 1 6.282 ? bmse000562 1 9 1 6.164 ? bmse000562 1 10 1 6.147 ? bmse000562 1 11 1 6.132 ? bmse000562 1 12 1 5.800 ? bmse000562 1 13 1 2.368 ? bmse000562 1 14 1 2.038 ? bmse000562 1 15 1 2.026 ? bmse000562 1 16 1 2.012 ? bmse000562 1 17 1 1.718 ? bmse000562 1 18 1 1.643 ? bmse000562 1 19 1 1.631 ? bmse000562 1 20 1 1.620 ? bmse000562 1 21 1 1.612 ? bmse000562 1 22 1 1.608 ? bmse000562 1 23 1 1.594 ? bmse000562 1 24 1 1.483 ? bmse000562 1 25 1 1.478 ? bmse000562 1 26 1 1.471 ? bmse000562 1 27 1 1.466 ? bmse000562 1 28 1 1.460 ? bmse000562 1 29 1 1.032 ? bmse000562 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 bmse000562 _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 ? ? bmse000562 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 ? ? bmse000562 2 4 $software_4 ? ? bmse000562 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000562 2 2 ? ? bmse000562 2 3 ? ? bmse000562 2 4 ? ? bmse000562 2 5 ? ? bmse000562 2 6 ? ? bmse000562 2 7 ? ? bmse000562 2 8 ? ? bmse000562 2 9 ? ? bmse000562 2 10 ? ? bmse000562 2 11 ? ? bmse000562 2 12 ? ? bmse000562 2 13 ? ? bmse000562 2 14 ? ? bmse000562 2 15 ? ? bmse000562 2 16 ? ? bmse000562 2 17 ? ? bmse000562 2 18 ? ? bmse000562 2 19 ? ? bmse000562 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 1 172.467 ? s bmse000562 2 2 1 155.496 ? s bmse000562 2 3 1 140.478 ? s bmse000562 2 4 1 137.872 ? s bmse000562 2 5 1 137.419 ? s bmse000562 2 6 1 135.113 ? s bmse000562 2 7 1 132.066 ? s bmse000562 2 8 1 130.387 ? s bmse000562 2 9 1 129.616 ? s bmse000562 2 10 1 129.226 ? s bmse000562 2 11 1 117.849 ? s bmse000562 2 12 1 39.806 ? s bmse000562 2 13 1 34.472 ? s bmse000562 2 14 1 33.331 ? s bmse000562 2 15 1 29.172 ? s bmse000562 2 16 1 21.972 ? s bmse000562 2 17 1 19.419 ? s bmse000562 2 18 1 14.263 ? s bmse000562 2 19 1 13.156 ? s bmse000562 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 ? ? 172.467 ? ? ? 1 1 1 C22 ? bmse000562 2 2 1 ? ? 155.496 ? ? ? 1 1 1 C19 ? bmse000562 2 3 1 ? ? 140.478 ? ? ? 1 1 1 C14 ? bmse000562 2 4 1 ? ? 137.872 ? ? ? 1 1 1 C6 ? bmse000562 2 5 1 ? ? 137.419 ? ? ? 1 1 1 C13 ? bmse000562 2 6 1 ? ? 135.113 ? ? ? 1 1 1 C18 ? bmse000562 2 7 1 ? ? 132.066 ? ? ? 1 1 1 C17 ? bmse000562 2 8 1 ? ? 130.387 ? ? ? 1 1 1 C8 ? bmse000562 2 9 1 ? ? 129.616 ? ? ? 1 1 1 C16 ? bmse000562 2 10 1 ? ? 129.226 ? ? ? 1 1 1 C11 ? bmse000562 2 11 1 ? ? 117.849 ? ? ? 1 1 1 C21 ? bmse000562 2 12 1 ? ? 39.806 ? ? ? 1 1 1 C4 ? bmse000562 2 13 1 ? ? 34.472 ? ? ? 1 1 1 C3 ? bmse000562 2 14 1 ? ? 33.331 ? ? ? 1 1 1 C7 ? bmse000562 2 15 1 ? ? 29.172 ? ? ? 1 1 1 C9 ? bmse000562 2 15 1 ? ? 29.172 ? ? ? 1 1 1 C10 ? bmse000562 2 16 1 ? ? 21.972 ? ? ? 1 1 1 C12 ? bmse000562 2 17 1 ? ? 19.419 ? ? ? 1 1 1 C5 ? bmse000562 2 18 1 ? ? 14.263 ? ? ? 1 1 1 C20 ? bmse000562 2 19 1 ? ? 13.156 ? ? ? 1 1 1 C15 ? bmse000562 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 ? ? bmse000562 2 2 ? ? bmse000562 2 3 ? ? bmse000562 2 4 ? ? bmse000562 2 5 ? ? bmse000562 2 6 ? ? bmse000562 2 7 ? ? bmse000562 2 8 ? ? bmse000562 2 9 ? ? bmse000562 2 10 ? ? bmse000562 2 11 ? ? bmse000562 2 12 ? ? bmse000562 2 13 ? ? bmse000562 2 14 ? ? bmse000562 2 15 ? ? bmse000562 2 16 ? ? bmse000562 2 17 ? ? bmse000562 2 18 ? ? bmse000562 2 19 ? ? bmse000562 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 22.154 ? Height bmse000562 2 2 24.801 ? Height bmse000562 2 3 25.053 ? Height bmse000562 2 4 23.320 ? Height bmse000562 2 5 15.732 ? Height bmse000562 2 6 18.917 ? Height bmse000562 2 7 19.762 ? Height bmse000562 2 8 23.516 ? Height bmse000562 2 9 25.168 ? Height bmse000562 2 10 20.582 ? Height bmse000562 2 11 32.991 ? Height bmse000562 2 12 39.020 ? Height bmse000562 2 13 30.045 ? Height bmse000562 2 14 30.290 ? Height bmse000562 2 15 50.487 ? Height bmse000562 2 16 36.426 ? Height bmse000562 2 17 23.710 ? Height bmse000562 2 18 12.184 ? Height bmse000562 2 19 13.498 ? Height bmse000562 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 1 172.477 ? bmse000562 2 2 1 155.505 ? bmse000562 2 3 1 140.490 ? bmse000562 2 4 1 137.886 ? bmse000562 2 5 1 137.432 ? bmse000562 2 6 1 135.128 ? bmse000562 2 7 1 132.080 ? bmse000562 2 8 1 130.402 ? bmse000562 2 9 1 129.631 ? bmse000562 2 10 1 129.240 ? bmse000562 2 11 1 117.868 ? bmse000562 2 12 1 39.830 ? bmse000562 2 13 1 34.496 ? bmse000562 2 14 1 33.355 ? bmse000562 2 15 1 29.194 ? bmse000562 2 16 1 21.996 ? bmse000562 2 17 1 19.437 ? bmse000562 2 18 1 14.291 ? bmse000562 2 19 1 13.169 ? bmse000562 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 bmse000562 _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 ? ? bmse000562 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 ? ? bmse000562 3 4 $software_4 ? ? bmse000562 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000562 3 2 ? ? bmse000562 3 3 ? ? bmse000562 3 4 ? ? bmse000562 3 5 ? ? bmse000562 3 6 ? ? bmse000562 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 1 137.419 ? ? bmse000562 3 2 1 135.113 ? ? bmse000562 3 3 1 132.066 ? ? bmse000562 3 4 1 129.616 ? ? bmse000562 3 5 1 129.226 ? ? bmse000562 3 6 1 117.849 ? ? bmse000562 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 ? ? 137.419 ? ? ? 1 1 1 C13 ? bmse000562 3 2 1 ? ? 135.113 ? ? ? 1 1 1 C18 ? bmse000562 3 3 1 ? ? 132.066 ? ? ? 1 1 1 C17 ? bmse000562 3 4 1 ? ? 129.616 ? ? ? 1 1 1 C16 ? bmse000562 3 5 1 ? ? 129.226 ? ? ? 1 1 1 C11 ? bmse000562 3 6 1 ? ? 117.849 ? ? ? 1 1 1 C21 ? bmse000562 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 bmse000562 _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 ? ? bmse000562 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 ? ? bmse000562 4 4 $software_4 ? ? bmse000562 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000562 4 2 ? ? bmse000562 4 3 ? ? bmse000562 4 4 ? ? bmse000562 4 5 ? ? bmse000562 4 6 ? ? bmse000562 4 7 ? ? bmse000562 4 8 ? ? bmse000562 4 9 ? ? bmse000562 4 10 ? ? bmse000562 4 11 ? ? bmse000562 4 12 ? ? bmse000562 4 13 ? ? bmse000562 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 1 137.419 ? positive ? ? bmse000562 4 2 1 135.113 ? positive ? ? bmse000562 4 3 1 132.066 ? positive ? ? bmse000562 4 4 1 129.616 ? positive ? ? bmse000562 4 5 1 129.226 ? positive ? ? bmse000562 4 6 1 117.849 ? positive ? ? bmse000562 4 7 1 39.806 ? negative ? ? bmse000562 4 8 1 33.331 ? negative ? ? bmse000562 4 9 1 29.172 ? positive ? ? bmse000562 4 10 1 21.972 ? positive ? ? bmse000562 4 11 1 19.419 ? negative ? ? bmse000562 4 12 1 14.263 ? positive ? ? bmse000562 4 13 1 13.156 ? positive ? ? bmse000562 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 ? ? 137.419 ? ? ? 1 1 1 C13 ? bmse000562 4 2 1 ? ? 135.113 ? ? ? 1 1 1 C18 ? bmse000562 4 3 1 ? ? 132.066 ? ? ? 1 1 1 C17 ? bmse000562 4 4 1 ? ? 129.616 ? ? ? 1 1 1 C16 ? bmse000562 4 5 1 ? ? 129.226 ? ? ? 1 1 1 C11 ? bmse000562 4 6 1 ? ? 117.849 ? ? ? 1 1 1 C21 ? bmse000562 4 7 1 ? ? 39.806 ? ? ? 1 1 1 C4 ? bmse000562 4 8 1 ? ? 33.331 ? ? ? 1 1 1 C7 ? bmse000562 4 9 1 ? ? 29.172 ? ? ? 1 1 1 C9 ? bmse000562 4 9 1 ? ? 29.172 ? ? ? 1 1 1 C10 ? bmse000562 4 10 1 ? ? 21.972 ? ? ? 1 1 1 C12 ? bmse000562 4 11 1 ? ? 19.419 ? ? ? 1 1 1 C5 ? bmse000562 4 12 1 ? ? 14.263 ? ? ? 1 1 1 C20 ? bmse000562 4 13 1 ? ? 13.156 ? ? ? 1 1 1 C15 ? bmse000562 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 bmse000562 _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 ? ? bmse000562 5 2 C 13 "Full C" ? 21367.5213675214 ? ? bmse000562 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 ? ? bmse000562 5 3 $software_3 ? ? bmse000562 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000562 5 2 ? ? bmse000562 5 3 ? ? bmse000562 5 4 ? ? bmse000562 5 5 ? ? bmse000562 5 6 ? ? bmse000562 5 7 ? ? bmse000562 5 8 ? ? bmse000562 5 9 ? ? bmse000562 5 10 ? ? bmse000562 5 11 ? ? bmse000562 5 12 ? ? bmse000562 5 13 ? ? bmse000562 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 6.141 ? ? bmse000562 5 1 2 137.330 ? ? bmse000562 5 2 1 6.308 ? ? bmse000562 5 2 2 134.758 ? ? bmse000562 5 3 1 7.039 ? ? bmse000562 5 3 2 131.463 ? ? bmse000562 5 4 1 6.146 ? ? bmse000562 5 4 2 129.391 ? ? bmse000562 5 5 1 6.288 ? ? bmse000562 5 5 2 128.741 ? ? bmse000562 5 6 1 5.790 ? ? bmse000562 5 6 2 117.404 ? ? bmse000562 5 7 1 1.466 ? ? bmse000562 5 7 2 39.755 ? ? bmse000562 5 8 1 2.017 ? ? bmse000562 5 8 2 33.109 ? ? bmse000562 5 9 1 1.022 ? ? bmse000562 5 9 2 29.040 ? ? bmse000562 5 10 1 1.607 ? ? bmse000562 5 10 2 19.165 ? ? bmse000562 5 11 1 2.003 ? ? bmse000562 5 11 2 12.874 ? ? bmse000562 5 12 1 2.360 ? ? bmse000562 5 12 2 13.840 ? ? bmse000562 5 13 1 1.711 ? ? bmse000562 5 13 2 21.894 ? ? bmse000562 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 ? ? 6.141 ? ? ? 1 1 1 H38 ? bmse000562 5 1 1 ? ? 6.141 ? ? ? 1 1 1 H43 ? bmse000562 5 1 2 ? ? 137.330 ? ? ? 1 1 1 C13 ? bmse000562 5 2 1 ? ? 6.308 ? ? ? 1 1 1 H45 ? bmse000562 5 2 1 ? ? 6.308 ? ? ? 1 1 1 H35 ? bmse000562 5 2 2 ? ? 134.758 ? ? ? 1 1 1 C18 ? bmse000562 5 3 1 ? ? 7.039 ? ? ? 1 1 1 H44 ? bmse000562 5 3 2 ? ? 131.463 ? ? ? 1 1 1 C17 "Long range coupling with peak(s) to c18" bmse000562 5 4 1 ? ? 6.146 ? ? ? 1 1 1 H43 ? bmse000562 5 4 1 ? ? 6.146 ? ? ? 1 1 1 H38 ? bmse000562 5 4 2 ? ? 129.391 ? ? ? 1 1 1 C16 ? bmse000562 5 5 1 ? ? 6.288 ? ? ? 1 1 1 H35 ? bmse000562 5 5 1 ? ? 6.288 ? ? ? 1 1 1 H45 ? bmse000562 5 5 2 ? ? 128.741 ? ? ? 1 1 1 C11 "Long range coupling with peak(s) to c13" bmse000562 5 6 1 ? ? 5.790 ? ? ? 1 1 1 H49 ? bmse000562 5 6 2 ? ? 117.404 ? ? ? 1 1 1 C21 ? bmse000562 5 7 1 ? ? 1.466 ? ? ? 1 1 1 H23 ? bmse000562 5 7 1 ? ? 1.466 ? ? ? 1 1 1 H24 ? bmse000562 5 7 2 ? ? 39.755 ? ? ? 1 1 1 C4 ? bmse000562 5 8 1 ? ? 2.017 ? ? ? 1 1 1 H27 ? bmse000562 5 8 1 ? ? 2.017 ? ? ? 1 1 1 H28 ? bmse000562 5 8 1 ? ? 2.017 ? ? ? 1 1 1 H40 ? bmse000562 5 8 1 ? ? 2.017 ? ? ? 1 1 1 H41 ? bmse000562 5 8 1 ? ? 2.017 ? ? ? 1 1 1 H42 ? bmse000562 5 8 2 ? ? 33.109 ? ? ? 1 1 1 C7 ? bmse000562 5 9 1 ? ? 1.022 ? ? ? 1 1 1 H29 ? bmse000562 5 9 1 ? ? 1.022 ? ? ? 1 1 1 H30 ? bmse000562 5 9 1 ? ? 1.022 ? ? ? 1 1 1 H31 ? bmse000562 5 9 1 ? ? 1.022 ? ? ? 1 1 1 H32 ? bmse000562 5 9 1 ? ? 1.022 ? ? ? 1 1 1 H33 ? bmse000562 5 9 1 ? ? 1.022 ? ? ? 1 1 1 H34 ? bmse000562 5 9 2 ? ? 29.040 ? ? ? 1 1 1 C9 ? bmse000562 5 9 2 ? ? 29.040 ? ? ? 1 1 1 C10 ? bmse000562 5 10 1 ? ? 1.607 ? ? ? 1 1 1 H25 ? bmse000562 5 10 1 ? ? 1.607 ? ? ? 1 1 1 H26 ? bmse000562 5 10 2 ? ? 19.165 ? ? ? 1 1 1 C5 "Long range coupling with peak(s) to c4, 7" bmse000562 5 11 1 ? ? 2.003 ? ? ? 1 1 1 H27 ? bmse000562 5 11 1 ? ? 2.003 ? ? ? 1 1 1 H28 ? bmse000562 5 11 1 ? ? 2.003 ? ? ? 1 1 1 H40 ? bmse000562 5 11 1 ? ? 2.003 ? ? ? 1 1 1 H41 ? bmse000562 5 11 1 ? ? 2.003 ? ? ? 1 1 1 H42 ? bmse000562 5 11 2 ? ? 12.874 ? ? ? 1 1 1 C15 ? bmse000562 5 12 1 ? ? 2.360 ? ? ? 1 1 1 H46 ? bmse000562 5 12 1 ? ? 2.360 ? ? ? 1 1 1 H47 ? bmse000562 5 12 1 ? ? 2.360 ? ? ? 1 1 1 H48 ? bmse000562 5 12 2 ? ? 13.840 ? ? ? 1 1 1 C20 ? bmse000562 5 13 1 ? ? 1.711 ? ? ? 1 1 1 H36 ? bmse000562 5 13 1 ? ? 1.711 ? ? ? 1 1 1 H37 ? bmse000562 5 13 1 ? ? 1.711 ? ? ? 1 1 1 H38 ? bmse000562 5 13 2 ? ? 21.894 ? ? ? 1 1 1 C12 ? bmse000562 5 stop_ save_