data_bmse000509 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000509 _Entry.Title Dodecanoic _Entry.Version_type update _Entry.Submission_date 2008-08-04 _Entry.Accession_date 2008-08-04 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-08-04 _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 dodecanoic_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 ? ? bmse000509 2 Mark Anderson E. ? bmse000509 3 John Markley L. ? bmse000509 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 bmse000509 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000509 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 12 bmse000509 "1H chemical shifts" 23 bmse000509 "1H chemical shifts" 23 bmse000509 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2008-08-04 2008-08-04 original BMRB "Original spectra from MMC" bmse000509 2 2008-10-21 2008-10-21 update BMRB "Fixed IUPAC erroneous IUPAC names" bmse000509 3 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000509 4 2008-10-28 2008-10-28 update BMRB "added image and structure file paths" bmse000509 5 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000509 6 2009-01-06 2009-01-06 update Author "13C transition lists, 1H transition lists, Assignments by Francisca Jofre" bmse000509 7 2009-06-05 2009-06-05 update Author "Updated data with new 13C reference" bmse000509 8 2009-06-18 2009-06-18 update Author "removed previous assignments," bmse000509 9 2009-06-18 2009-06-18 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000509 10 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000509 11 2010-02-12 2010-02-12 update Author "updated peak lists and data because of new referencing" bmse000509 12 2010-11-11 2010-11-11 update BMRB "Reset sweep widths to those found in parameter files" bmse000509 13 2010-11-30 2010-11-30 update BMRB "Added 2 PDB IDs to Chem_comp_db_link" bmse000509 14 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000509 15 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000509 16 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000509 17 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000509 18 2011-09-21 2011-09-21 update BMRB "Standardized Experiment_file data paths" bmse000509 19 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000509 20 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000509 21 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165290 to database loop" bmse000509 22 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000509 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000509 _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. ? bmse000509 1 2 T. Barrett T. ? ? bmse000509 1 3 D. Benson D. A. ? bmse000509 1 4 S. Bryant S. H. ? bmse000509 1 5 K. Canese K. ? ? bmse000509 1 6 V. Chetvenin V. ? ? bmse000509 1 7 D. Church D. M. ? bmse000509 1 8 M. DiCuccio M. ? ? bmse000509 1 9 R. Edgar R. ? ? bmse000509 1 10 S. Federhen S. ? ? bmse000509 1 11 L. Geer L. Y. ? bmse000509 1 12 W. Helmberg W. ? ? bmse000509 1 13 Y. Kapustin Y. ? ? bmse000509 1 14 D. Kenton D. L. ? bmse000509 1 15 O. Khovayko O. ? ? bmse000509 1 16 D. Lipman D. J. ? bmse000509 1 17 T. Madden T. L. ? bmse000509 1 18 D. Maglott D. R. ? bmse000509 1 19 J. Ostell J. ? ? bmse000509 1 20 K. Pruitt K. D. ? bmse000509 1 21 G. Schuler G. D. ? bmse000509 1 22 L. Schriml L. M. ? bmse000509 1 23 E. Sequeira E. ? ? bmse000509 1 24 S. Sherry S. T. ? bmse000509 1 25 K. Sirotkin K. ? ? bmse000509 1 26 A. Souvorov A. ? ? bmse000509 1 27 G. Starchenko G. ? ? bmse000509 1 28 T. Suzek T. O. ? bmse000509 1 29 R. Tatusov R. ? ? bmse000509 1 30 T. Tatusova T. A. ? bmse000509 1 31 L. Bagner L. ? ? bmse000509 1 32 E. Yaschenko E. ? ? bmse000509 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000509 _Assembly.ID 1 _Assembly.Name 'Dodecanoic 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 Dodecanoic-acid 1 $Dodecanoic-acid yes native no no ? ? ? bmse000509 1 stop_ save_ save_Dodecanoic-acid _Entity.Sf_category entity _Entity.Sf_framecode Dodecanoic-acid _Entity.Entry_ID bmse000509 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name Dodecanoic-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 bmse000509 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 bmse000509 _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 $Dodecanoic-acid . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000509 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 bmse000509 _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 $Dodecanoic-acid . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000509 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000509 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'Dodecanoic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000509 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) _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 'C12 H24 O2' _Chem_comp.Formula_weight 200.31776 _Chem_comp.Formula_mono_iso_wt_nat 200.1776300146 _Chem_comp.Formula_mono_iso_wt_13C 212.2178880682 _Chem_comp.Formula_mono_iso_wt_15N 200.1776300146 _Chem_comp.Formula_mono_iso_wt_13C_15N 212.2178880682 _Chem_comp.Image_file_name standards/dodecanoic_acid/lit/3893.png _Chem_comp.Image_file_format ? _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/dodecanoic_acid/lit/3893.mol _Chem_comp.Struct_file_format ? _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID "Undecane-1-carboxylic acid" synonym bmse000509 1 "Coconut oil fatty acids" synonym bmse000509 1 LAP synonym bmse000509 1 N-dodecanoate synonym bmse000509 1 DAO synonym bmse000509 1 "Dodecanoic (lauric) acid" synonym bmse000509 1 "DODECANOIC ACID (LAURIC ACID)" synonym bmse000509 1 "1-Undecanecarboxylic acid" synonym bmse000509 1 ABL synonym bmse000509 1 "Dodecanoic acid" synonym bmse000509 1 "Lauric Acid" synonym bmse000509 1 "Hydrofol acid 1295" synonym bmse000509 1 "lauric acid" synonym bmse000509 1 "Hydrofol acid 1255" synonym bmse000509 1 "Ninol AA62 Extra" synonym bmse000509 1 "N-dodecanoic acid" synonym bmse000509 1 "Duodecyclic acid" synonym bmse000509 1 "Dodecanoic acid (lauric acid)" synonym bmse000509 1 "LAURIC ACID" synonym bmse000509 1 Laurinsaeure synonym bmse000509 1 "Vulvic acid" synonym bmse000509 1 "Dodecylic acid" synonym bmse000509 1 LAU synonym bmse000509 1 Dodecylcarboxylate synonym bmse000509 1 "Duodecylic acid" synonym bmse000509 1 "Lauric acid" synonym bmse000509 1 CH3-[CH2]10-COOH synonym bmse000509 1 "Dodecoic acid" synonym bmse000509 1 "Lauric acid, pure" synonym bmse000509 1 "Neo-Fat 12" synonym bmse000509 1 "Neo-fat 12-43" synonym bmse000509 1 "n-dodecanoic acid" synonym bmse000509 1 "n-Dodecanoic acid" synonym bmse000509 1 MYR synonym bmse000509 1 "Laurostearic acid" synonym bmse000509 1 "DODECANOIC ACID" synonym bmse000509 1 "dodecanoic acid" synonym bmse000509 1 "dodecoic acid" synonym bmse000509 1 "Lauric acid (natural)" synonym bmse000509 1 Dodecanoate synonym bmse000509 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 "dodecanoic acid" PUBCHEM_IUPAC_NAME bmse000509 1 "lauric acid" PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000509 1 "dodecanoic acid" PUBCHEM_IUPAC_OPENEYE_NAME bmse000509 1 "dodecanoic acid" PUBCHEM_IUPAC_CAS_NAME bmse000509 1 "dodecanoic acid" PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000509 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCCCCCCCCCCC(=O)O bmse000509 1 isomeric CCCCCCCCCCCC(=O)O bmse000509 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 ? ? ? ? 2.5369 0.7500 bmse000509 1 O2 O ? ? ? ? 3.4030 -0.7500 bmse000509 1 C3 C ? ? ? ? 8.5991 0.2500 bmse000509 1 C4 C ? ? ? ? 7.7331 0.7500 bmse000509 1 C5 C ? ? ? ? 9.4651 0.7500 bmse000509 1 C6 C ? ? ? ? 6.8671 0.2500 bmse000509 1 C7 C ? ? ? ? 10.3312 0.2500 bmse000509 1 C8 C ? ? ? ? 6.0010 0.7500 bmse000509 1 C9 C ? ? ? ? 11.1972 0.7500 bmse000509 1 C10 C ? ? ? ? 5.1350 0.2500 bmse000509 1 C11 C ? ? ? ? 12.0632 0.2500 bmse000509 1 C12 C ? ? ? ? 4.2690 0.7500 bmse000509 1 C13 C ? ? ? ? 12.9292 0.7500 bmse000509 1 C14 C ? ? ? ? 3.4030 0.2500 bmse000509 1 H15 H ? ? ? ? 8.2006 -0.2249 bmse000509 1 H16 H ? ? ? ? 8.9976 -0.2249 bmse000509 1 H17 H ? ? ? ? 8.1316 1.2250 bmse000509 1 H18 H ? ? ? ? 7.3346 1.2250 bmse000509 1 H19 H ? ? ? ? 9.8637 1.2250 bmse000509 1 H20 H ? ? ? ? 9.0666 1.2250 bmse000509 1 H21 H ? ? ? ? 6.4685 -0.2249 bmse000509 1 H22 H ? ? ? ? 7.2656 -0.2249 bmse000509 1 H23 H ? ? ? ? 9.9326 -0.2249 bmse000509 1 H24 H ? ? ? ? 10.7297 -0.2249 bmse000509 1 H25 H ? ? ? ? 6.3996 1.2250 bmse000509 1 H26 H ? ? ? ? 5.6025 1.2250 bmse000509 1 H27 H ? ? ? ? 11.5957 1.2250 bmse000509 1 H28 H ? ? ? ? 10.7987 1.2250 bmse000509 1 H29 H ? ? ? ? 4.7365 -0.2249 bmse000509 1 H30 H ? ? ? ? 5.5335 -0.2249 bmse000509 1 H31 H ? ? ? ? 11.6647 -0.2249 bmse000509 1 H32 H ? ? ? ? 12.4617 -0.2249 bmse000509 1 H33 H ? ? ? ? 4.6675 1.2250 bmse000509 1 H34 H ? ? ? ? 3.8705 1.2250 bmse000509 1 H35 H ? ? ? ? 13.2392 0.2131 bmse000509 1 H36 H ? ? ? ? 13.4662 1.0600 bmse000509 1 H37 H ? ? ? ? 12.6192 1.2869 bmse000509 1 H38 H ? ? ? ? 2.0000 0.4400 bmse000509 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 BMRB bmse000509 1 O2 O2 BMRB bmse000509 1 C3 C3 BMRB bmse000509 1 C4 C4 BMRB bmse000509 1 C5 C5 BMRB bmse000509 1 C6 C6 BMRB bmse000509 1 C7 C7 BMRB bmse000509 1 C8 C8 BMRB bmse000509 1 C9 C9 BMRB bmse000509 1 C10 C10 BMRB bmse000509 1 C11 C11 BMRB bmse000509 1 C12 C12 BMRB bmse000509 1 C13 C13 BMRB bmse000509 1 C14 C14 BMRB bmse000509 1 H15 H15 BMRB bmse000509 1 H16 H16 BMRB bmse000509 1 H17 H17 BMRB bmse000509 1 H18 H18 BMRB bmse000509 1 H19 H19 BMRB bmse000509 1 H20 H20 BMRB bmse000509 1 H21 H21 BMRB bmse000509 1 H22 H22 BMRB bmse000509 1 H23 H23 BMRB bmse000509 1 H24 H24 BMRB bmse000509 1 H25 H25 BMRB bmse000509 1 H26 H26 BMRB bmse000509 1 H27 H27 BMRB bmse000509 1 H28 H28 BMRB bmse000509 1 H29 H29 BMRB bmse000509 1 H30 H30 BMRB bmse000509 1 H31 H31 BMRB bmse000509 1 H32 H32 BMRB bmse000509 1 H33 H33 BMRB bmse000509 1 H34 H34 BMRB bmse000509 1 H35 H35 BMRB bmse000509 1 H36 H36 BMRB bmse000509 1 H37 H37 BMRB bmse000509 1 H38 H38 BMRB bmse000509 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 C14 ? bmse000509 1 2 covalent SING O1 H38 ? bmse000509 1 3 covalent DOUB O2 C14 ? bmse000509 1 4 covalent SING C3 C4 ? bmse000509 1 5 covalent SING C3 C5 ? bmse000509 1 6 covalent SING C3 H15 ? bmse000509 1 7 covalent SING C3 H16 ? bmse000509 1 8 covalent SING C4 C6 ? bmse000509 1 9 covalent SING C4 H17 ? bmse000509 1 10 covalent SING C4 H18 ? bmse000509 1 11 covalent SING C5 C7 ? bmse000509 1 12 covalent SING C5 H19 ? bmse000509 1 13 covalent SING C5 H20 ? bmse000509 1 14 covalent SING C6 C8 ? bmse000509 1 15 covalent SING C6 H21 ? bmse000509 1 16 covalent SING C6 H22 ? bmse000509 1 17 covalent SING C7 C9 ? bmse000509 1 18 covalent SING C7 H23 ? bmse000509 1 19 covalent SING C7 H24 ? bmse000509 1 20 covalent SING C8 C10 ? bmse000509 1 21 covalent SING C8 H25 ? bmse000509 1 22 covalent SING C8 H26 ? bmse000509 1 23 covalent SING C9 C11 ? bmse000509 1 24 covalent SING C9 H27 ? bmse000509 1 25 covalent SING C9 H28 ? bmse000509 1 26 covalent SING C10 C12 ? bmse000509 1 27 covalent SING C10 H29 ? bmse000509 1 28 covalent SING C10 H30 ? bmse000509 1 29 covalent SING C11 C13 ? bmse000509 1 30 covalent SING C11 H31 ? bmse000509 1 31 covalent SING C11 H32 ? bmse000509 1 32 covalent SING C12 C14 ? bmse000509 1 33 covalent SING C12 H33 ? bmse000509 1 34 covalent SING C12 H34 ? bmse000509 1 35 covalent SING C13 H35 ? bmse000509 1 36 covalent SING C13 H36 ? bmse000509 1 37 covalent SING C13 H37 ? bmse000509 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 85165290 sid ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no PubChem 3893 cid ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no PubChem 24896365 sid ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no PubChem 71199 sid ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no PubChem 7990961 sid ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no PubChem 48425239 sid ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no PubChem 7849666 sid ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no PubChem 5649 sid ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no PubChem 587917 sid ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no PubChem 26737419 sid ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no PubChem 11456907 sid ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no PubChem 10507982 sid ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no PubChem 38279759 sid ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no PubChem 24901205 sid ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no PubChem 152065 sid ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no PubChem 3718095 sid ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no PubChem 8145220 sid ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no PubChem 7888612 sid ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no PubChem 3133731 sid ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no PubChem 46505943 sid ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no PubChem 17389665 sid ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no "CAS Registry" 14622-13-0 "registry number" ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no "CAS Registry" 4696-56-4 "registry number" ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no "CAS Registry" 7632-48-6 "registry number" ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no "CAS Registry" 629-25-4 "registry number" ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no "CAS Registry" 15337-60-7 "registry number" ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no "CAS Registry" 4040-48-6 "registry number" ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no "CAS Registry" 10124-65-9 "registry number" ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no "CAS Registry" 143-07-7 "registry number" ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no "CAS Registry" 8045-27-0 "registry number" ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no "CAS Registry" 8000-62-2 "registry number" ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no "CAS Registry" 203714-07-2 "registry number" ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no "CAS Registry" 2437-23-2 "registry number" ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no Sigma-Aldrich W261416_ALDRICH ? ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no ChEBI CHEBI:30805 ? ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no ChemBank NCIOpen2_009480 ? ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no HSDB 6814 ? ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no ChemIDplus 000143077 ? ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no ChemSpider 11212603 ? ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no MMDB 59468.3 ? ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no EINECS 205-582-1 ? ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no CCRIS 669 ? ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no NMRShiftDB 10008731 ? ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no NIAID 049202 ? ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no DTP/NCI 5026 ? ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no "CambridgeSoft Corporation" 5637 ? ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no "EPA DSSTox" 33602 ? ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no LipidMAPS LMFA01010012 ? ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no SMID LAU ? ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no DrugBank DB03017 ? ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no KEGG C02679 "compound ID" ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no "Beilstein Handbook Reference" 4-02-00-01082 ? ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no NCGC NCGC00090919-01 ? ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no "NIST Chemistry WebBook" 2756786499 ? ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 yes MMCD cq_01637 ? ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 yes MDL MFCD00002736 ? ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no PDB DAO "Chemical Component" ? "Dodecanoic acid" ? "matching entry" ? bmse000509 1 no PDB LAU "Chemical Component" ? "Dodecanoic acid" ? "matching entry" ? bmse000509 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 bmse000509 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000509 _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 "Dodecanoic acid" "natural abundance" 1 $Dodecanoic-acid ? Solute Saturated ? ? 1 ? Sigma "dodecanoic acid" n/a bmse000509 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000509 1 3 TMS ? 1 ? ? Reference 0.5 ? ? % ? ? ? ? bmse000509 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 bmse000509 _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 bmse000509 1 temperature 298 ? K bmse000509 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000509 _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" ? ? bmse000509 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000509 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000509 _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" ? ? bmse000509 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000509 2 Processing bmse000509 2 "Data analysis" bmse000509 2 "Peak picking" bmse000509 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000509 _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" ? ? bmse000509 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000509 3 "Peak picking" bmse000509 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000509 _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." ? ? bmse000509 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000509 4 "Peak picking" bmse000509 4 stop_ save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000509 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000509 _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_400 ? ? bmse000509 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000509 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000509 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000509 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000509 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000509 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000509 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000509 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/dodecanoic_acid/nmr/bmse000509/1H/* "Time-domain (raw spectral data)" ? bmse000509 1 1 standards/dodecanoic_acid/nmr/bmse000509/spectra_png/1H.png "Spectral image" ? bmse000509 1 2 standards/dodecanoic_acid/nmr/bmse000509/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000509 1 2 standards/dodecanoic_acid/nmr/bmse000509/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000509 1 3 standards/dodecanoic_acid/nmr/bmse000509/13C/* "Time-domain (raw spectral data)" ? bmse000509 1 3 standards/dodecanoic_acid/nmr/bmse000509/spectra_png/13C.png "Spectral image" ? bmse000509 1 4 standards/dodecanoic_acid/nmr/bmse000509/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000509 1 4 standards/dodecanoic_acid/nmr/bmse000509/spectra_png/DEPT_90.png "Spectral image" ? bmse000509 1 5 standards/dodecanoic_acid/nmr/bmse000509/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000509 1 5 standards/dodecanoic_acid/nmr/bmse000509/spectra_png/DEPT_135.png "Spectral image" ? bmse000509 1 6 standards/dodecanoic_acid/nmr/bmse000509/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000509 1 6 standards/dodecanoic_acid/nmr/bmse000509/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000509 1 7 standards/dodecanoic_acid/nmr/bmse000509/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000509 1 7 standards/dodecanoic_acid/nmr/bmse000509/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000509 1 8 standards/dodecanoic_acid/nmr/bmse000509//* "Time-domain (raw spectral data)" ? bmse000509 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 bmse000509 _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 ? ? ? bmse000509 1 C 13 TMS "methyl protons" ppm 0.00 ? indirect 1.000000000 ? ? ? bmse000509 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 bmse000509 _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 bmse000509 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000509 1 3 "1D 13C" 1 $sample_1 bmse000509 1 4 "1D DEPT90" 1 $sample_1 bmse000509 1 5 "1D DEPT135" 1 $sample_1 bmse000509 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000509 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000509 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000509 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 ? ? bmse000509 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 31.905 ? ? 4 ? ? ? C3 ? bmse000509 1 2 1 1 1 C4 C 13 29.594 ? ? 4 ? ? ? C4 ? bmse000509 1 3 1 1 1 C5 C 13 29.429 ? ? 4 ? ? ? C5 ? bmse000509 1 4 1 1 1 C6 C 13 29.331 ? ? 4 ? ? ? C6 ? bmse000509 1 5 1 1 1 C7 C 13 29.239 ? ? 4 ? ? ? C7 ? bmse000509 1 6 1 1 1 C8 C 13 29.054 ? ? 4 ? ? ? C8 ? bmse000509 1 7 1 1 1 C9 C 13 31.905 ? ? 4 ? ? ? C9 ? bmse000509 1 8 1 1 1 C10 C 13 24.668 ? ? 1 ? ? ? C10 ? bmse000509 1 9 1 1 1 C11 C 13 22.685 ? ? 1 ? ? ? C11 ? bmse000509 1 10 1 1 1 C12 C 13 34.052 ? ? 1 ? ? ? C12 ? bmse000509 1 11 1 1 1 C13 C 13 14.118 ? ? 1 ? ? ? C13 ? bmse000509 1 12 1 1 1 C14 C 13 180.151 ? ? 1 ? ? ? C14 ? bmse000509 1 13 1 1 1 H15 H 1 1.260 ? ? 4 ? ? ? H15 ? bmse000509 1 14 1 1 1 H16 H 1 1.260 ? ? 4 ? ? ? H16 ? bmse000509 1 15 1 1 1 H17 H 1 1.260 ? ? 4 ? ? ? H17 ? bmse000509 1 16 1 1 1 H18 H 1 1.260 ? ? 4 ? ? ? H18 ? bmse000509 1 17 1 1 1 H19 H 1 1.260 ? ? 4 ? ? ? H19 ? bmse000509 1 18 1 1 1 H20 H 1 1.260 ? ? 4 ? ? ? H20 ? bmse000509 1 19 1 1 1 H21 H 1 1.260 ? ? 4 ? ? ? H21 ? bmse000509 1 20 1 1 1 H22 H 1 1.260 ? ? 4 ? ? ? H22 ? bmse000509 1 21 1 1 1 H23 H 1 1.260 ? ? 4 ? ? ? H23 ? bmse000509 1 22 1 1 1 H24 H 1 1.260 ? ? 4 ? ? ? H24 ? bmse000509 1 23 1 1 1 H25 H 1 1.260 ? ? 4 ? ? ? H25 ? bmse000509 1 24 1 1 1 H26 H 1 1.260 ? ? 4 ? ? ? H26 ? bmse000509 1 25 1 1 1 H27 H 1 1.260 ? ? 4 ? ? ? H27 ? bmse000509 1 26 1 1 1 H28 H 1 1.260 ? ? 4 ? ? ? H28 ? bmse000509 1 27 1 1 1 H29 H 1 1.631 ? ? 1 ? ? ? H29 ? bmse000509 1 28 1 1 1 H30 H 1 1.631 ? ? 1 ? ? ? H30 ? bmse000509 1 29 1 1 1 H31 H 1 1.260 ? ? 4 ? ? ? H31 ? bmse000509 1 30 1 1 1 H32 H 1 1.260 ? ? 4 ? ? ? H32 ? bmse000509 1 31 1 1 1 H33 H 1 2.348 ? ? 1 ? ? ? H33 ? bmse000509 1 32 1 1 1 H34 H 1 2.348 ? ? 1 ? ? ? H34 ? bmse000509 1 33 1 1 1 H35 H 1 0.880 ? ? 1 ? ? ? H35 ? bmse000509 1 34 1 1 1 H36 H 1 0.880 ? ? 1 ? ? ? H36 ? bmse000509 1 35 1 1 1 H37 H 1 0.880 ? ? 1 ? ? ? H37 ? bmse000509 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 1 bmse000509 1 1 2 bmse000509 1 1 3 bmse000509 1 1 4 bmse000509 1 1 5 bmse000509 1 1 6 bmse000509 1 1 7 bmse000509 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 bmse000509 _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" ? 4807.69230769231 ? ? bmse000509 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 ? ? bmse000509 1 4 $software_4 ? ? bmse000509 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000509 1 2 ? ? bmse000509 1 3 ? ? bmse000509 1 4 ? ? bmse000509 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 2 ? integration bmse000509 1 2 2 ? integration bmse000509 1 3 16 ? integration bmse000509 1 4 3 ? integration bmse000509 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 2.348 ? t bmse000509 1 2 1 1.631 ? qn bmse000509 1 3 1 1.260 ? m bmse000509 1 4 1 0.880 ? t bmse000509 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 ? ? 2.348 ? ? ? 1 1 1 H33 ? bmse000509 1 1 1 ? ? 2.348 ? ? ? 1 1 1 H34 ? bmse000509 1 2 1 ? ? 1.631 ? ? ? 1 1 1 H29 ? bmse000509 1 2 1 ? ? 1.631 ? ? ? 1 1 1 H30 ? bmse000509 1 3 1 ? ? 1.260 ? ? ? 1 1 1 H15 "broad peak" bmse000509 1 3 1 ? ? 1.260 ? ? ? 1 1 1 H16 "broad peak" bmse000509 1 3 1 ? ? 1.260 ? ? ? 1 1 1 H17 "broad peak" bmse000509 1 3 1 ? ? 1.260 ? ? ? 1 1 1 H18 "broad peak" bmse000509 1 3 1 ? ? 1.260 ? ? ? 1 1 1 H19 "broad peak" bmse000509 1 3 1 ? ? 1.260 ? ? ? 1 1 1 H20 "broad peak" bmse000509 1 3 1 ? ? 1.260 ? ? ? 1 1 1 H21 "broad peak" bmse000509 1 3 1 ? ? 1.260 ? ? ? 1 1 1 H22 "broad peak" bmse000509 1 3 1 ? ? 1.260 ? ? ? 1 1 1 H23 "broad peak" bmse000509 1 3 1 ? ? 1.260 ? ? ? 1 1 1 H24 "broad peak" bmse000509 1 3 1 ? ? 1.260 ? ? ? 1 1 1 H25 "broad peak" bmse000509 1 3 1 ? ? 1.260 ? ? ? 1 1 1 H26 "broad peak" bmse000509 1 3 1 ? ? 1.260 ? ? ? 1 1 1 H27 "broad peak" bmse000509 1 3 1 ? ? 1.260 ? ? ? 1 1 1 H28 "broad peak" bmse000509 1 3 1 ? ? 1.260 ? ? ? 1 1 1 H31 "broad peak" bmse000509 1 3 1 ? ? 1.260 ? ? ? 1 1 1 H32 "broad peak" bmse000509 1 4 1 ? ? 0.880 ? ? ? 1 1 1 H35 ? bmse000509 1 4 1 ? ? 0.880 ? ? ? 1 1 1 H36 ? bmse000509 1 4 1 ? ? 0.880 ? ? ? 1 1 1 H37 ? bmse000509 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 ? ? bmse000509 1 2 ? ? bmse000509 1 3 ? ? bmse000509 1 4 ? ? bmse000509 1 5 ? ? bmse000509 1 6 ? ? bmse000509 1 7 ? ? bmse000509 1 8 ? ? bmse000509 1 9 ? ? bmse000509 1 10 ? ? bmse000509 1 11 ? ? bmse000509 1 12 ? ? bmse000509 1 13 ? ? bmse000509 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 10.998 ? Height bmse000509 1 2 20.785 ? Height bmse000509 1 3 12.360 ? Height bmse000509 1 4 1.846 ? Height bmse000509 1 5 6.421 ? Height bmse000509 1 6 9.247 ? Height bmse000509 1 7 7.379 ? Height bmse000509 1 8 2.549 ? Height bmse000509 1 9 19.383 ? Height bmse000509 1 10 99.504 ? Height bmse000509 1 11 11.982 ? Height bmse000509 1 12 27.804 ? Height bmse000509 1 13 12.761 ? Height bmse000509 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 2.366 ? bmse000509 1 2 1 2.348 ? bmse000509 1 3 1 2.329 ? bmse000509 1 4 1 1.668 ? bmse000509 1 5 1 1.649 ? bmse000509 1 6 1 1.632 ? bmse000509 1 7 1 1.613 ? bmse000509 1 8 1 1.595 ? bmse000509 1 9 1 1.300 ? bmse000509 1 10 1 1.259 ? bmse000509 1 11 1 0.897 ? bmse000509 1 12 1 0.880 ? bmse000509 1 13 1 0.863 ? bmse000509 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 bmse000509 _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" ? 24038.4615384615 ? ? bmse000509 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 ? ? bmse000509 2 4 $software_4 ? ? bmse000509 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000509 2 2 ? ? bmse000509 2 3 ? ? bmse000509 2 4 ? ? bmse000509 2 5 ? ? bmse000509 2 6 ? ? bmse000509 2 7 ? ? bmse000509 2 8 ? ? bmse000509 2 9 ? ? bmse000509 2 10 ? ? bmse000509 2 11 ? ? bmse000509 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 1 180.151 ? ? bmse000509 2 2 1 34.052 ? ? bmse000509 2 3 1 31.905 ? ? bmse000509 2 4 1 29.594 ? ? bmse000509 2 5 1 29.429 ? ? bmse000509 2 6 1 29.331 ? ? bmse000509 2 7 1 29.239 ? ? bmse000509 2 8 1 29.054 ? ? bmse000509 2 9 1 24.668 ? ? bmse000509 2 10 1 22.685 ? ? bmse000509 2 11 1 14.118 ? ? bmse000509 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 ? ? 180.151 ? ? ? 1 1 1 C14 ? bmse000509 2 2 1 ? ? 34.052 ? ? ? 1 1 1 C12 ? bmse000509 2 3 1 ? ? 31.905 ? ? ? 1 1 1 C3 ? bmse000509 2 3 1 ? ? 31.905 ? ? ? 1 1 1 C4 ? bmse000509 2 3 1 ? ? 31.905 ? ? ? 1 1 1 C5 ? bmse000509 2 3 1 ? ? 31.905 ? ? ? 1 1 1 C6 ? bmse000509 2 3 1 ? ? 31.905 ? ? ? 1 1 1 C7 ? bmse000509 2 3 1 ? ? 31.905 ? ? ? 1 1 1 C8 ? bmse000509 2 3 1 ? ? 31.905 ? ? ? 1 1 1 C9 ? bmse000509 2 4 1 ? ? 29.594 ? ? ? 1 1 1 C3 ? bmse000509 2 4 1 ? ? 29.594 ? ? ? 1 1 1 C4 ? bmse000509 2 4 1 ? ? 29.594 ? ? ? 1 1 1 C5 ? bmse000509 2 4 1 ? ? 29.594 ? ? ? 1 1 1 C6 ? bmse000509 2 4 1 ? ? 29.594 ? ? ? 1 1 1 C7 ? bmse000509 2 4 1 ? ? 29.594 ? ? ? 1 1 1 C8 ? bmse000509 2 4 1 ? ? 29.594 ? ? ? 1 1 1 C9 ? bmse000509 2 5 1 ? ? 29.429 ? ? ? 1 1 1 C3 ? bmse000509 2 5 1 ? ? 29.429 ? ? ? 1 1 1 C4 ? bmse000509 2 5 1 ? ? 29.429 ? ? ? 1 1 1 C5 ? bmse000509 2 5 1 ? ? 29.429 ? ? ? 1 1 1 C6 ? bmse000509 2 5 1 ? ? 29.429 ? ? ? 1 1 1 C7 ? bmse000509 2 5 1 ? ? 29.429 ? ? ? 1 1 1 C8 ? bmse000509 2 5 1 ? ? 29.429 ? ? ? 1 1 1 C9 ? bmse000509 2 6 1 ? ? 29.331 ? ? ? 1 1 1 C3 ? bmse000509 2 6 1 ? ? 29.331 ? ? ? 1 1 1 C4 ? bmse000509 2 6 1 ? ? 29.331 ? ? ? 1 1 1 C5 ? bmse000509 2 6 1 ? ? 29.331 ? ? ? 1 1 1 C6 ? bmse000509 2 6 1 ? ? 29.331 ? ? ? 1 1 1 C7 ? bmse000509 2 6 1 ? ? 29.331 ? ? ? 1 1 1 C8 ? bmse000509 2 6 1 ? ? 29.331 ? ? ? 1 1 1 C9 ? bmse000509 2 7 1 ? ? 29.239 ? ? ? 1 1 1 C3 ? bmse000509 2 7 1 ? ? 29.239 ? ? ? 1 1 1 C4 ? bmse000509 2 7 1 ? ? 29.239 ? ? ? 1 1 1 C5 ? bmse000509 2 7 1 ? ? 29.239 ? ? ? 1 1 1 C6 ? bmse000509 2 7 1 ? ? 29.239 ? ? ? 1 1 1 C7 ? bmse000509 2 7 1 ? ? 29.239 ? ? ? 1 1 1 C8 ? bmse000509 2 7 1 ? ? 29.239 ? ? ? 1 1 1 C9 ? bmse000509 2 8 1 ? ? 29.054 ? ? ? 1 1 1 C3 ? bmse000509 2 8 1 ? ? 29.054 ? ? ? 1 1 1 C4 ? bmse000509 2 8 1 ? ? 29.054 ? ? ? 1 1 1 C5 ? bmse000509 2 8 1 ? ? 29.054 ? ? ? 1 1 1 C6 ? bmse000509 2 8 1 ? ? 29.054 ? ? ? 1 1 1 C7 ? bmse000509 2 8 1 ? ? 29.054 ? ? ? 1 1 1 C8 ? bmse000509 2 8 1 ? ? 29.054 ? ? ? 1 1 1 C9 ? bmse000509 2 9 1 ? ? 24.668 ? ? ? 1 1 1 C10 ? bmse000509 2 10 1 ? ? 22.685 ? ? ? 1 1 1 C11 ? bmse000509 2 11 1 ? ? 14.118 ? ? ? 1 1 1 C13 ? bmse000509 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 ? ? bmse000509 2 2 ? ? bmse000509 2 3 ? ? bmse000509 2 4 ? ? bmse000509 2 5 ? ? bmse000509 2 6 ? ? bmse000509 2 7 ? ? bmse000509 2 8 ? ? bmse000509 2 9 ? ? bmse000509 2 10 ? ? bmse000509 2 11 ? ? bmse000509 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 19.667 ? Height bmse000509 2 2 56.435 ? Height bmse000509 2 3 55.813 ? Height bmse000509 2 4 110.297 ? Height bmse000509 2 5 54.534 ? Height bmse000509 2 6 64.724 ? Height bmse000509 2 7 64.479 ? Height bmse000509 2 8 66.109 ? Height bmse000509 2 9 65.596 ? Height bmse000509 2 10 38.720 ? Height bmse000509 2 11 36.208 ? Height bmse000509 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 1 180.152 ? bmse000509 2 2 1 34.063 ? bmse000509 2 3 1 31.925 ? bmse000509 2 4 1 29.611 ? bmse000509 2 5 1 29.440 ? bmse000509 2 6 1 29.351 ? bmse000509 2 7 1 29.253 ? bmse000509 2 8 1 29.074 ? bmse000509 2 9 1 24.691 ? bmse000509 2 10 1 22.704 ? bmse000509 2 11 1 14.132 ? bmse000509 2 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 bmse000509 _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 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" ? 24038.4615384615 ? ? bmse000509 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 ? ? bmse000509 3 4 $software_4 ? ? bmse000509 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000509 3 2 ? ? bmse000509 3 3 ? ? bmse000509 3 4 ? ? bmse000509 3 5 ? ? bmse000509 3 6 ? ? bmse000509 3 7 ? ? bmse000509 3 8 ? ? bmse000509 3 9 ? ? bmse000509 3 10 ? ? bmse000509 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.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 34.052 ? negative ? ? bmse000509 3 2 1 31.905 ? negative ? ? bmse000509 3 3 1 29.594 ? negative ? ? bmse000509 3 4 1 29.429 ? negative ? ? bmse000509 3 5 1 29.331 ? negative ? ? bmse000509 3 6 1 29.239 ? negative ? ? bmse000509 3 7 1 29.054 ? negative ? ? bmse000509 3 8 1 24.668 ? negative ? ? bmse000509 3 9 1 22.685 ? negative ? ? bmse000509 3 10 1 14.118 ? positive ? ? bmse000509 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 ? ? 34.052 ? ? ? 1 1 1 C12 ? bmse000509 3 2 1 ? ? 31.905 ? ? ? 1 1 1 C3 ? bmse000509 3 2 1 ? ? 31.905 ? ? ? 1 1 1 C4 ? bmse000509 3 2 1 ? ? 31.905 ? ? ? 1 1 1 C5 ? bmse000509 3 2 1 ? ? 31.905 ? ? ? 1 1 1 C6 ? bmse000509 3 2 1 ? ? 31.905 ? ? ? 1 1 1 C7 ? bmse000509 3 2 1 ? ? 31.905 ? ? ? 1 1 1 C8 ? bmse000509 3 2 1 ? ? 31.905 ? ? ? 1 1 1 C9 ? bmse000509 3 3 1 ? ? 29.594 ? ? ? 1 1 1 C3 ? bmse000509 3 3 1 ? ? 29.594 ? ? ? 1 1 1 C4 ? bmse000509 3 3 1 ? ? 29.594 ? ? ? 1 1 1 C5 ? bmse000509 3 3 1 ? ? 29.594 ? ? ? 1 1 1 C6 ? bmse000509 3 3 1 ? ? 29.594 ? ? ? 1 1 1 C7 ? bmse000509 3 3 1 ? ? 29.594 ? ? ? 1 1 1 C8 ? bmse000509 3 3 1 ? ? 29.594 ? ? ? 1 1 1 C9 ? bmse000509 3 4 1 ? ? 29.429 ? ? ? 1 1 1 C3 ? bmse000509 3 4 1 ? ? 29.429 ? ? ? 1 1 1 C4 ? bmse000509 3 4 1 ? ? 29.429 ? ? ? 1 1 1 C5 ? bmse000509 3 4 1 ? ? 29.429 ? ? ? 1 1 1 C6 ? bmse000509 3 4 1 ? ? 29.429 ? ? ? 1 1 1 C7 ? bmse000509 3 4 1 ? ? 29.429 ? ? ? 1 1 1 C8 ? bmse000509 3 4 1 ? ? 29.429 ? ? ? 1 1 1 C9 ? bmse000509 3 5 1 ? ? 29.331 ? ? ? 1 1 1 C3 ? bmse000509 3 5 1 ? ? 29.331 ? ? ? 1 1 1 C4 ? bmse000509 3 5 1 ? ? 29.331 ? ? ? 1 1 1 C5 ? bmse000509 3 5 1 ? ? 29.331 ? ? ? 1 1 1 C6 ? bmse000509 3 5 1 ? ? 29.331 ? ? ? 1 1 1 C7 ? bmse000509 3 5 1 ? ? 29.331 ? ? ? 1 1 1 C8 ? bmse000509 3 5 1 ? ? 29.331 ? ? ? 1 1 1 C9 ? bmse000509 3 6 1 ? ? 29.239 ? ? ? 1 1 1 C3 ? bmse000509 3 6 1 ? ? 29.239 ? ? ? 1 1 1 C4 ? bmse000509 3 6 1 ? ? 29.239 ? ? ? 1 1 1 C5 ? bmse000509 3 6 1 ? ? 29.239 ? ? ? 1 1 1 C6 ? bmse000509 3 6 1 ? ? 29.239 ? ? ? 1 1 1 C7 ? bmse000509 3 6 1 ? ? 29.239 ? ? ? 1 1 1 C8 ? bmse000509 3 6 1 ? ? 29.239 ? ? ? 1 1 1 C9 ? bmse000509 3 7 1 ? ? 29.054 ? ? ? 1 1 1 C3 ? bmse000509 3 7 1 ? ? 29.054 ? ? ? 1 1 1 C4 ? bmse000509 3 7 1 ? ? 29.054 ? ? ? 1 1 1 C5 ? bmse000509 3 7 1 ? ? 29.054 ? ? ? 1 1 1 C6 ? bmse000509 3 7 1 ? ? 29.054 ? ? ? 1 1 1 C7 ? bmse000509 3 7 1 ? ? 29.054 ? ? ? 1 1 1 C8 ? bmse000509 3 7 1 ? ? 29.054 ? ? ? 1 1 1 C9 ? bmse000509 3 8 1 ? ? 24.668 ? ? ? 1 1 1 C10 ? bmse000509 3 9 1 ? ? 22.685 ? ? ? 1 1 1 C11 ? bmse000509 3 10 1 ? ? 14.118 ? ? ? 1 1 1 C13 ? bmse000509 3 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 bmse000509 _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 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" ? 4807.69230769231 ? ? bmse000509 4 2 C 13 "Full C" ? 17706.9499778663 ? ? bmse000509 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 1 $software_1 ? ? bmse000509 4 3 $software_3 ? ? bmse000509 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000509 4 2 ? ? bmse000509 4 3 ? ? bmse000509 4 4 ? ? bmse000509 4 5 ? ? bmse000509 4 6 ? ? bmse000509 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.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 2.349 ? ? bmse000509 4 1 2 33.844 ? ? bmse000509 4 2 1 1.262 ? ? bmse000509 4 2 2 31.656 ? ? bmse000509 4 3 1 1.275 ? ? bmse000509 4 3 2 29.261 ? ? bmse000509 4 4 1 1.635 ? ? bmse000509 4 4 2 24.440 ? ? bmse000509 4 5 1 1.277 ? ? bmse000509 4 5 2 22.459 ? ? bmse000509 4 6 1 0.883 ? ? bmse000509 4 6 2 13.922 ? ? bmse000509 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 ? ? 2.349 ? ? ? 1 1 1 H33 ? bmse000509 4 1 1 ? ? 2.349 ? ? ? 1 1 1 H34 ? bmse000509 4 1 2 ? ? 33.844 ? ? ? 1 1 1 C12 "Long range coupling with peak(s) to c10" bmse000509 4 2 1 ? ? 1.262 ? ? ? 1 1 1 H15 ? bmse000509 4 2 1 ? ? 1.262 ? ? ? 1 1 1 H16 ? bmse000509 4 2 1 ? ? 1.262 ? ? ? 1 1 1 H17 ? bmse000509 4 2 1 ? ? 1.262 ? ? ? 1 1 1 H18 ? bmse000509 4 2 1 ? ? 1.262 ? ? ? 1 1 1 H19 ? bmse000509 4 2 1 ? ? 1.262 ? ? ? 1 1 1 H20 ? bmse000509 4 2 1 ? ? 1.262 ? ? ? 1 1 1 H21 ? bmse000509 4 2 1 ? ? 1.262 ? ? ? 1 1 1 H22 ? bmse000509 4 2 1 ? ? 1.262 ? ? ? 1 1 1 H23 ? bmse000509 4 2 1 ? ? 1.262 ? ? ? 1 1 1 H24 ? bmse000509 4 2 1 ? ? 1.262 ? ? ? 1 1 1 H25 ? bmse000509 4 2 1 ? ? 1.262 ? ? ? 1 1 1 H26 ? bmse000509 4 2 1 ? ? 1.262 ? ? ? 1 1 1 H27 ? bmse000509 4 2 1 ? ? 1.262 ? ? ? 1 1 1 H28 ? bmse000509 4 2 1 ? ? 1.262 ? ? ? 1 1 1 H31 ? bmse000509 4 2 1 ? ? 1.262 ? ? ? 1 1 1 H32 ? bmse000509 4 2 2 ? ? 31.656 ? ? ? 1 1 1 C3 ? bmse000509 4 2 2 ? ? 31.656 ? ? ? 1 1 1 C4 ? bmse000509 4 2 2 ? ? 31.656 ? ? ? 1 1 1 C5 ? bmse000509 4 2 2 ? ? 31.656 ? ? ? 1 1 1 C6 ? bmse000509 4 2 2 ? ? 31.656 ? ? ? 1 1 1 C7 ? bmse000509 4 2 2 ? ? 31.656 ? ? ? 1 1 1 C8 ? bmse000509 4 2 2 ? ? 31.656 ? ? ? 1 1 1 C9 ? bmse000509 4 3 1 ? ? 1.275 ? ? ? 1 1 1 H15 ? bmse000509 4 3 1 ? ? 1.275 ? ? ? 1 1 1 H16 ? bmse000509 4 3 1 ? ? 1.275 ? ? ? 1 1 1 H17 ? bmse000509 4 3 1 ? ? 1.275 ? ? ? 1 1 1 H18 ? bmse000509 4 3 1 ? ? 1.275 ? ? ? 1 1 1 H19 ? bmse000509 4 3 1 ? ? 1.275 ? ? ? 1 1 1 H20 ? bmse000509 4 3 1 ? ? 1.275 ? ? ? 1 1 1 H21 ? bmse000509 4 3 1 ? ? 1.275 ? ? ? 1 1 1 H22 ? bmse000509 4 3 1 ? ? 1.275 ? ? ? 1 1 1 H23 ? bmse000509 4 3 1 ? ? 1.275 ? ? ? 1 1 1 H24 ? bmse000509 4 3 1 ? ? 1.275 ? ? ? 1 1 1 H25 ? bmse000509 4 3 1 ? ? 1.275 ? ? ? 1 1 1 H26 ? bmse000509 4 3 1 ? ? 1.275 ? ? ? 1 1 1 H27 ? bmse000509 4 3 1 ? ? 1.275 ? ? ? 1 1 1 H28 ? bmse000509 4 3 1 ? ? 1.275 ? ? ? 1 1 1 H31 ? bmse000509 4 3 1 ? ? 1.275 ? ? ? 1 1 1 H32 ? bmse000509 4 3 2 ? ? 29.261 ? ? ? 1 1 1 C3 "Broad peak" bmse000509 4 3 2 ? ? 29.261 ? ? ? 1 1 1 C4 "Broad peak" bmse000509 4 3 2 ? ? 29.261 ? ? ? 1 1 1 C5 "Broad peak" bmse000509 4 3 2 ? ? 29.261 ? ? ? 1 1 1 C6 "Broad peak" bmse000509 4 3 2 ? ? 29.261 ? ? ? 1 1 1 C7 "Broad peak" bmse000509 4 3 2 ? ? 29.261 ? ? ? 1 1 1 C8 "Broad peak" bmse000509 4 3 2 ? ? 29.261 ? ? ? 1 1 1 C9 "Broad peak" bmse000509 4 4 1 ? ? 1.635 ? ? ? 1 1 1 H29 ? bmse000509 4 4 1 ? ? 1.635 ? ? ? 1 1 1 H30 ? bmse000509 4 4 2 ? ? 24.440 ? ? ? 1 1 1 C10 ? bmse000509 4 5 1 ? ? 1.277 ? ? ? 1 1 1 H15 ? bmse000509 4 5 1 ? ? 1.277 ? ? ? 1 1 1 H16 ? bmse000509 4 5 1 ? ? 1.277 ? ? ? 1 1 1 H17 ? bmse000509 4 5 1 ? ? 1.277 ? ? ? 1 1 1 H18 ? bmse000509 4 5 1 ? ? 1.277 ? ? ? 1 1 1 H19 ? bmse000509 4 5 1 ? ? 1.277 ? ? ? 1 1 1 H20 ? bmse000509 4 5 1 ? ? 1.277 ? ? ? 1 1 1 H21 ? bmse000509 4 5 1 ? ? 1.277 ? ? ? 1 1 1 H22 ? bmse000509 4 5 1 ? ? 1.277 ? ? ? 1 1 1 H23 ? bmse000509 4 5 1 ? ? 1.277 ? ? ? 1 1 1 H24 ? bmse000509 4 5 1 ? ? 1.277 ? ? ? 1 1 1 H25 ? bmse000509 4 5 1 ? ? 1.277 ? ? ? 1 1 1 H26 ? bmse000509 4 5 1 ? ? 1.277 ? ? ? 1 1 1 H27 ? bmse000509 4 5 1 ? ? 1.277 ? ? ? 1 1 1 H28 ? bmse000509 4 5 1 ? ? 1.277 ? ? ? 1 1 1 H31 ? bmse000509 4 5 1 ? ? 1.277 ? ? ? 1 1 1 H32 ? bmse000509 4 5 2 ? ? 22.459 ? ? ? 1 1 1 C11 ? bmse000509 4 6 1 ? ? 0.883 ? ? ? 1 1 1 H35 ? bmse000509 4 6 1 ? ? 0.883 ? ? ? 1 1 1 H36 ? bmse000509 4 6 1 ? ? 0.883 ? ? ? 1 1 1 H37 ? bmse000509 4 6 2 ? ? 13.922 ? ? ? 1 1 1 C13 "Long range coupling with peak(s) to c11" bmse000509 4 stop_ save_