data_bmse000604 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000604 _Entry.Title linoleic_acid _Entry.Version_type update _Entry.Submission_date 2009-03-16 _Entry.Accession_date 2009-03-16 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2009-03-16 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name linoleic_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 ? ? bmse000604 2 Mark Anderson E. ? bmse000604 3 John Markley L. ? bmse000604 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 bmse000604 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000604 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 18 bmse000604 "1H chemical shifts" 31 bmse000604 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2009-03-16 2009-03-16 original BMRB "Original spectra from MMC" bmse000604 2 2009-06-09 2009-06-09 update Author "Fixing Assembly and Entity saveframe" bmse000604 3 2009-06-16 2009-06-16 update BMRB "Corrected indirect ratio for TMS" bmse000604 4 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000604 5 2010-02-18 2010-02-18 update Author "updated data because of new referencing" bmse000604 6 2010-10-08 2010-10-08 update BMRB "Removed empty loops for database compliance" bmse000604 7 2010-11-16 2010-11-16 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000604 8 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000604 9 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000604 10 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000604 11 2011-09-20 2011-09-20 update BMRB "Standardized Experiment_file data paths" bmse000604 12 2011-10-14 2011-10-14 update BMRB "Fixed erroneous data paths" bmse000604 13 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000604 14 2012-04-06 2012-04-06 update BMRB "Updating or adding transitions and assignments - again" bmse000604 15 2012-05-08 2012-05-08 update BMRB "removed existing spectral peaks" bmse000604 16 2012-05-08 2012-05-08 update BMRB "Updating transitions; fixed peak description" bmse000604 17 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 111677756 to database loop" bmse000604 18 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000604 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000604 _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. ? bmse000604 1 2 T. Barrett T. ? ? bmse000604 1 3 D. Benson D. A. ? bmse000604 1 4 S. Bryant S. H. ? bmse000604 1 5 K. Canese K. ? ? bmse000604 1 6 V. Chetvenin V. ? ? bmse000604 1 7 D. Church D. M. ? bmse000604 1 8 M. DiCuccio M. ? ? bmse000604 1 9 R. Edgar R. ? ? bmse000604 1 10 S. Federhen S. ? ? bmse000604 1 11 L. Geer L. Y. ? bmse000604 1 12 W. Helmberg W. ? ? bmse000604 1 13 Y. Kapustin Y. ? ? bmse000604 1 14 D. Kenton D. L. ? bmse000604 1 15 O. Khovayko O. ? ? bmse000604 1 16 D. Lipman D. J. ? bmse000604 1 17 T. Madden T. L. ? bmse000604 1 18 D. Maglott D. R. ? bmse000604 1 19 J. Ostell J. ? ? bmse000604 1 20 K. Pruitt K. D. ? bmse000604 1 21 G. Schuler G. D. ? bmse000604 1 22 L. Schriml L. M. ? bmse000604 1 23 E. Sequeira E. ? ? bmse000604 1 24 S. Sherry S. T. ? bmse000604 1 25 K. Sirotkin K. ? ? bmse000604 1 26 A. Souvorov A. ? ? bmse000604 1 27 G. Starchenko G. ? ? bmse000604 1 28 T. Suzek T. O. ? bmse000604 1 29 R. Tatusov R. ? ? bmse000604 1 30 T. Tatusova T. A. ? bmse000604 1 31 L. Bagner L. ? ? bmse000604 1 32 E. Yaschenko E. ? ? bmse000604 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000604 _Assembly.ID 1 _Assembly.Name 'Linoleic 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 Linoleic-Acid 1 $Linoleic-Acid yes native no no ? ? ? bmse000604 1 stop_ save_ save_Linoleic-Acid _Entity.Sf_category entity _Entity.Sf_framecode Linoleic-Acid _Entity.Entry_ID bmse000604 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name Linoleic-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 bmse000604 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 bmse000604 _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 $Linoleic-Acid . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000604 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 bmse000604 _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 $Linoleic-Acid . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000604 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000604 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'Linoleic Acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000604 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C18 H32 O2' _Chem_comp.Formula_weight 280.44548 _Chem_comp.Formula_mono_iso_wt_nat 280.2402302714 _Chem_comp.Formula_mono_iso_wt_13C 298.3006173518 _Chem_comp.Formula_mono_iso_wt_15N 280.2402302714 _Chem_comp.Formula_mono_iso_wt_13C_15N 298.3006173518 _Chem_comp.Image_file_name standards/linoleic_acid/lit/5280450.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/linoleic_acid/lit/5280450.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 "cis-Delta(9,12)-octadecadienoic acid" synonym bmse000604 1 "Linoleic acid" synonym bmse000604 1 Linoleate synonym bmse000604 1 9-cis,12-cis-Octadecadienoate synonym bmse000604 1 "cis-9, cis-12-octadecadienoic acid" synonym bmse000604 1 "(Z,Z)-9,12-octadecadienoic acid" synonym bmse000604 1 "(9Z,12Z)-Octadecadienoic acid" synonym bmse000604 1 "(9Z,12Z)-octadeca-9,12-dienoic acid" synonym bmse000604 1 "cis,cis-linoleic acid" synonym bmse000604 1 "cis-9,cis-12-Octadecadienoic acid" synonym bmse000604 1 "9Z,12Z-octadecadienoic acid" synonym bmse000604 1 "9-cis,12-cis-Octadecadienoic acid" synonym bmse000604 1 "9,12-LINOLEIC ACID" synonym bmse000604 1 "LINOLEIC ACID" synonym bmse000604 1 "9,12-Octadecadienoic acid (Z,Z)-" synonym bmse000604 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 "(9Z,12Z)-octadeca-9,12-dienoic acid" PUBCHEM_IUPAC_NAME bmse000604 1 "(9Z,12Z)-octadeca-9,12-dienoic acid" PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000604 1 "(9Z,12Z)-octadeca-9,12-dienoic acid" PUBCHEM_IUPAC_OPENEYE_NAME bmse000604 1 "(9Z,12Z)-octadeca-9,12-dienoic acid" PUBCHEM_IUPAC_CAS_NAME bmse000604 1 "(9Z,12Z)-octadeca-9,12-dienoic acid" PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000604 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCCCCC=CCC=CCCCCCCCC(=O)O bmse000604 1 isomeric CCCCC\C=C/C\C=C/CCCCCCCC(=O)O bmse000604 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 ? ? ? ? 10.6603 3.9050 bmse000604 1 O2 O ? ? ? ? 11.5263 2.4050 bmse000604 1 C3 C ? ? ? ? 8.9282 -0.0950 bmse000604 1 C4 C ? ? ? ? 8.0622 -0.5950 bmse000604 1 C5 C ? ? ? ? 8.9282 0.9050 bmse000604 1 C6 C ? ? ? ? 8.0622 -1.5950 bmse000604 1 C7 C ? ? ? ? 9.7942 1.4050 bmse000604 1 C8 C ? ? ? ? 7.1962 -2.0950 bmse000604 1 C9 C ? ? ? ? 9.7942 2.4050 bmse000604 1 C10 C ? ? ? ? 2.8660 -1.5950 bmse000604 1 C11 C ? ? ? ? 2.8660 -0.5950 bmse000604 1 C12 C ? ? ? ? 7.1962 -3.0950 bmse000604 1 C13 C ? ? ? ? 3.7321 -2.0950 bmse000604 1 C14 C ? ? ? ? 2.0000 -0.0950 bmse000604 1 C15 C ? ? ? ? 6.3301 -3.5950 bmse000604 1 C16 C ? ? ? ? 5.4641 -3.0950 bmse000604 1 C17 C ? ? ? ? 3.7321 -3.0950 bmse000604 1 C18 C ? ? ? ? 10.6603 2.9050 bmse000604 1 C19 C ? ? ? ? 4.5981 -3.5950 bmse000604 1 C20 C ? ? ? ? 2.0000 0.9050 bmse000604 1 H21 H ? ? ? ? 9.1403 -0.6776 bmse000604 1 H22 H ? ? ? ? 9.5388 0.0127 bmse000604 1 H23 H ? ? ? ? 7.8501 -0.0124 bmse000604 1 H24 H ? ? ? ? 7.4516 -0.7027 bmse000604 1 H25 H ? ? ? ? 8.7162 1.4876 bmse000604 1 H26 H ? ? ? ? 8.3176 0.7973 bmse000604 1 H27 H ? ? ? ? 8.2742 -2.1776 bmse000604 1 H28 H ? ? ? ? 8.6728 -1.4873 bmse000604 1 H29 H ? ? ? ? 10.0063 0.8224 bmse000604 1 H30 H ? ? ? ? 10.4048 1.5127 bmse000604 1 H31 H ? ? ? ? 6.9841 -1.5124 bmse000604 1 H32 H ? ? ? ? 6.5856 -2.2027 bmse000604 1 H33 H ? ? ? ? 9.5822 2.9876 bmse000604 1 H34 H ? ? ? ? 9.1837 2.2973 bmse000604 1 H35 H ? ? ? ? 2.2554 -1.4873 bmse000604 1 H36 H ? ? ? ? 2.6540 -2.1776 bmse000604 1 H37 H ? ? ? ? 3.4766 -0.7027 bmse000604 1 H38 H ? ? ? ? 3.0781 -0.0124 bmse000604 1 H39 H ? ? ? ? 7.7331 -3.4050 bmse000604 1 H40 H ? ? ? ? 4.3426 -2.2027 bmse000604 1 H41 H ? ? ? ? 3.9441 -1.5124 bmse000604 1 H42 H ? ? ? ? 1.3894 0.0127 bmse000604 1 H43 H ? ? ? ? 1.7880 -0.6776 bmse000604 1 H44 H ? ? ? ? 6.3301 -4.2150 bmse000604 1 H45 H ? ? ? ? 5.8626 -2.6201 bmse000604 1 H46 H ? ? ? ? 5.0656 -2.6201 bmse000604 1 H47 H ? ? ? ? 3.1951 -3.4050 bmse000604 1 H48 H ? ? ? ? 4.5981 -4.2150 bmse000604 1 H49 H ? ? ? ? 2.6200 0.9050 bmse000604 1 H50 H ? ? ? ? 2.0000 1.5250 bmse000604 1 H51 H ? ? ? ? 1.3800 0.9050 bmse000604 1 H52 H ? ? ? ? 11.1972 4.2150 bmse000604 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 ? bmse000604 1 O2 O2 ? bmse000604 1 C3 C3 ? bmse000604 1 C4 C4 ? bmse000604 1 C5 C5 ? bmse000604 1 C6 C6 ? bmse000604 1 C7 C7 ? bmse000604 1 C8 C8 ? bmse000604 1 C9 C9 ? bmse000604 1 C10 C10 ? bmse000604 1 C11 C11 ? bmse000604 1 C12 C12 ? bmse000604 1 C13 C13 ? bmse000604 1 C14 C14 ? bmse000604 1 C15 C15 ? bmse000604 1 C16 C16 ? bmse000604 1 C17 C17 ? bmse000604 1 C18 C18 ? bmse000604 1 C19 C19 ? bmse000604 1 C20 C20 ? bmse000604 1 H21 H21 ? bmse000604 1 H22 H22 ? bmse000604 1 H23 H23 ? bmse000604 1 H24 H24 ? bmse000604 1 H25 H25 ? bmse000604 1 H26 H26 ? bmse000604 1 H27 H27 ? bmse000604 1 H28 H28 ? bmse000604 1 H29 H29 ? bmse000604 1 H30 H30 ? bmse000604 1 H31 H31 ? bmse000604 1 H32 H32 ? bmse000604 1 H33 H33 ? bmse000604 1 H34 H34 ? bmse000604 1 H35 H35 ? bmse000604 1 H36 H36 ? bmse000604 1 H37 H37 ? bmse000604 1 H38 H38 ? bmse000604 1 H39 H39 ? bmse000604 1 H40 H40 ? bmse000604 1 H41 H41 ? bmse000604 1 H42 H42 ? bmse000604 1 H43 H43 ? bmse000604 1 H44 H44 ? bmse000604 1 H45 H45 ? bmse000604 1 H46 H46 ? bmse000604 1 H47 H47 ? bmse000604 1 H48 H48 ? bmse000604 1 H49 H49 ? bmse000604 1 H50 H50 ? bmse000604 1 H51 H51 ? bmse000604 1 H52 H52 ? bmse000604 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 C18 ? bmse000604 1 2 covalent SING O1 H52 ? bmse000604 1 3 covalent DOUB O2 C18 ? bmse000604 1 4 covalent SING C3 C4 ? bmse000604 1 5 covalent SING C3 C5 ? bmse000604 1 6 covalent SING C3 H21 ? bmse000604 1 7 covalent SING C3 H22 ? bmse000604 1 8 covalent SING C4 C6 ? bmse000604 1 9 covalent SING C4 H23 ? bmse000604 1 10 covalent SING C4 H24 ? bmse000604 1 11 covalent SING C5 C7 ? bmse000604 1 12 covalent SING C5 H25 ? bmse000604 1 13 covalent SING C5 H26 ? bmse000604 1 14 covalent SING C6 C8 ? bmse000604 1 15 covalent SING C6 H27 ? bmse000604 1 16 covalent SING C6 H28 ? bmse000604 1 17 covalent SING C7 C9 ? bmse000604 1 18 covalent SING C7 H29 ? bmse000604 1 19 covalent SING C7 H30 ? bmse000604 1 20 covalent SING C8 C12 ? bmse000604 1 21 covalent SING C8 H31 ? bmse000604 1 22 covalent SING C8 H32 ? bmse000604 1 23 covalent SING C9 C18 ? bmse000604 1 24 covalent SING C9 H33 ? bmse000604 1 25 covalent SING C9 H34 ? bmse000604 1 26 covalent SING C10 C11 ? bmse000604 1 27 covalent SING C10 C13 ? bmse000604 1 28 covalent SING C10 H35 ? bmse000604 1 29 covalent SING C10 H36 ? bmse000604 1 30 covalent SING C11 C14 ? bmse000604 1 31 covalent SING C11 H37 ? bmse000604 1 32 covalent SING C11 H38 ? bmse000604 1 33 covalent DOUB C12 C15 ? bmse000604 1 34 covalent SING C12 H39 ? bmse000604 1 35 covalent SING C13 C17 ? bmse000604 1 36 covalent SING C13 H40 ? bmse000604 1 37 covalent SING C13 H41 ? bmse000604 1 38 covalent SING C14 C20 ? bmse000604 1 39 covalent SING C14 H42 ? bmse000604 1 40 covalent SING C14 H43 ? bmse000604 1 41 covalent SING C15 C16 ? bmse000604 1 42 covalent SING C15 H44 ? bmse000604 1 43 covalent SING C16 C19 ? bmse000604 1 44 covalent SING C16 H45 ? bmse000604 1 45 covalent SING C16 H46 ? bmse000604 1 46 covalent DOUB C17 C19 ? bmse000604 1 47 covalent SING C17 H47 ? bmse000604 1 48 covalent SING C19 H48 ? bmse000604 1 49 covalent SING C20 H49 ? bmse000604 1 50 covalent SING C20 H50 ? bmse000604 1 51 covalent SING C20 H51 ? bmse000604 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 111677756 sid ? "Linoleic Acid" ? "matching entry" ? bmse000604 1 no PubChem 5280450 cid ? "Linoleic Acid" ? "matching entry" ? bmse000604 1 no PubChem 48110221 sid ? "Linoleic Acid" ? "matching entry" ? bmse000604 1 no PubChem 48425246 sid ? "Linoleic Acid" ? "matching entry" ? bmse000604 1 no PubChem 4750 sid ? "Linoleic Acid" ? "matching entry" ? bmse000604 1 no PubChem 7887298 sid ? "Linoleic Acid" ? "matching entry" ? bmse000604 1 no PubChem 7849987 sid ? "Linoleic Acid" ? "matching entry" ? bmse000604 1 no PubChem 10529224 sid ? "Linoleic Acid" ? "matching entry" ? bmse000604 1 no PubChem 8145523 sid ? "Linoleic Acid" ? "matching entry" ? bmse000604 1 no PubChem 24896279 sid ? "Linoleic Acid" ? "matching entry" ? bmse000604 1 no PubChem 29196027 sid ? "Linoleic Acid" ? "matching entry" ? bmse000604 1 no "CAS Registry" 60-33-3 "registry number" ? "Linoleic Acid" ? "matching entry" ? bmse000604 1 no Sigma-Aldrich L1376_SIGMA ? ? "Linoleic Acid" ? "matching entry" ? bmse000604 1 no ChEBI CHEBI:17351 ? ? "Linoleic Acid" ? "matching entry" ? bmse000604 1 no ChemBank BSPBio_001374 ? ? "Linoleic Acid" ? "matching entry" ? bmse000604 1 no MMDB 60542.3 ? ? "Linoleic Acid" ? "matching entry" ? bmse000604 1 no "EPA DSSTox" 33609 ? ? "Linoleic Acid" ? "matching entry" ? bmse000604 1 no LipidMAPS LMFA01030120 ? ? "Linoleic Acid" ? "matching entry" ? bmse000604 1 no SMID EIC ? ? "Linoleic Acid" ? "matching entry" ? bmse000604 1 no KEGG C01595 "compound ID" ? "Linoleic Acid" ? "matching entry" ? bmse000604 1 no "NIST Chemistry WebBook" 353550409 ? ? "Linoleic Acid" ? "matching entry" ? bmse000604 1 yes MMCD cq_01041 ? ? "Linoleic Acid" ? "matching entry" ? bmse000604 1 yes MDL MFCD00064241 ? ? "Linoleic Acid" ? "matching entry" ? bmse000604 1 no PDB EIC "Chemical Component" ? "Linoleic Acid" ? "matching entry" ? bmse000604 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 bmse000604 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000604 _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 "Linoleic Acid" "natural abundance" 1 $Linoleic-Acid ? Solute Saturated ? ? 1 ? Sigma "Linoleic Acid" n/a bmse000604 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000604 1 3 TMS ? 1 ? ? Reference 0.5 ? ? % ? ? ? ? bmse000604 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 bmse000604 _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 bmse000604 1 temperature 298 ? K bmse000604 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000604 _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" ? ? bmse000604 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000604 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000604 _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" ? ? bmse000604 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000604 2 Processing bmse000604 2 "Data analysis" bmse000604 2 "Peak picking" bmse000604 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000604 _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" ? ? bmse000604 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000604 3 "Peak picking" bmse000604 3 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000604 _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 bmse000604 _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 ? ? bmse000604 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000604 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000604 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000604 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000604 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000604 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000604 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000604 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/linoleic_acid/nmr/bmse000604/1H/* "Time-domain (raw spectral data)" ? bmse000604 1 1 standards/linoleic_acid/nmr/bmse000604/spectra_png/1H.png "Spectral image" ? bmse000604 1 2 standards/linoleic_acid/nmr/bmse000604/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000604 1 2 standards/linoleic_acid/nmr/bmse000604/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000604 1 3 standards/linoleic_acid/nmr/bmse000604/13C/* "Time-domain (raw spectral data)" ? bmse000604 1 3 standards/linoleic_acid/nmr/bmse000604/spectra_png/13C.png "Spectral image" ? bmse000604 1 4 standards/linoleic_acid/nmr/bmse000604/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000604 1 4 standards/linoleic_acid/nmr/bmse000604/spectra_png/DEPT_90.png "Spectral image" ? bmse000604 1 5 standards/linoleic_acid/nmr/bmse000604/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000604 1 5 standards/linoleic_acid/nmr/bmse000604/spectra_png/DEPT_135.png "Spectral image" ? bmse000604 1 6 standards/linoleic_acid/nmr/bmse000604/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000604 1 6 standards/linoleic_acid/nmr/bmse000604/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000604 1 7 standards/linoleic_acid/nmr/bmse000604/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000604 1 7 standards/linoleic_acid/nmr/bmse000604/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000604 1 8 standards/linoleic_acid/nmr/bmse000604/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000604 1 8 standards/linoleic_acid/nmr/bmse000604/spectra_png/HH_COSY.png "Spectral image" ? bmse000604 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 bmse000604 _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 ? ? ? bmse000604 1 C 13 TMS "methyl protons" ppm 0.00 ? indirect 0.251450200 ? ? ? bmse000604 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 bmse000604 _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.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 bmse000604 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000604 1 3 "1D 13C" 1 $sample_1 bmse000604 1 4 "1D DEPT90" 1 $sample_1 bmse000604 1 5 "1D DEPT135" 1 $sample_1 bmse000604 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000604 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000604 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000604 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 ? ? bmse000604 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 29.267 ? ? 4 ? ? ? C3 ? bmse000604 1 2 1 1 1 C4 C 13 27.184 ? ? 4 ? ? ? C4 ? bmse000604 1 3 1 1 1 C5 C 13 25.625 ? ? 4 ? ? ? C5 ? bmse000604 1 4 1 1 1 C6 C 13 29.267 ? ? 4 ? ? ? C6 ? bmse000604 1 5 1 1 1 C7 C 13 24.652 ? ? 1 ? ? ? C7 ? bmse000604 1 6 1 1 1 C8 C 13 27.184 ? ? 4 ? ? ? C8 ? bmse000604 1 7 1 1 1 C9 C 13 34.053 ? ? 1 ? ? ? C9 ? bmse000604 1 8 1 1 1 C10 C 13 25.625 ? ? 4 ? ? ? C10 ? bmse000604 1 9 1 1 1 C11 C 13 31.528 ? ? 1 ? ? ? C11 ? bmse000604 1 10 1 1 1 C12 C 13 130.02 ? ? 4 ? ? ? C12 ? bmse000604 1 11 1 1 1 C13 C 13 29.267 ? ? 4 ? ? ? C13 ? bmse000604 1 12 1 1 1 C14 C 13 22.577 ? ? 1 ? ? ? C14 ? bmse000604 1 13 1 1 1 C15 C 13 130.217 ? ? 4 ? ? ? C15 ? bmse000604 1 14 1 1 1 C16 C 13 27.184 ? ? 4 ? ? ? C16 ? bmse000604 1 15 1 1 1 C17 C 13 128.061 ? ? 4 ? ? ? C17 ? bmse000604 1 16 1 1 1 C18 C 13 180.166 ? ? 4 ? ? ? C18 ? bmse000604 1 17 1 1 1 C19 C 13 127.896 ? ? 4 ? ? ? C19 ? bmse000604 1 18 1 1 1 C20 C 13 14.071 ? ? 4 ? ? ? C20 ? bmse000604 1 19 1 1 1 H21 H 1 2.771 ? ? 4 ? ? ? H21 ? bmse000604 1 20 1 1 1 H22 H 1 2.049 ? ? 4 ? ? ? H22 ? bmse000604 1 21 1 1 1 H23 H 1 1.319 ? ? 4 ? ? ? H23 ? bmse000604 1 22 1 1 1 H24 H 1 2.771 ? ? 4 ? ? ? H24 ? bmse000604 1 23 1 1 1 H25 H 1 2.049 ? ? 4 ? ? ? H25 ? bmse000604 1 24 1 1 1 H26 H 1 1.319 ? ? 4 ? ? ? H26 ? bmse000604 1 25 1 1 1 H27 H 1 2.771 ? ? 4 ? ? ? H27 ? bmse000604 1 26 1 1 1 H28 H 1 2.049 ? ? 4 ? ? ? H28 ? bmse000604 1 27 1 1 1 H29 H 1 1.633 ? ? 1 ? ? ? H29 ? bmse000604 1 28 1 1 1 H30 H 1 1.633 ? ? 1 ? ? ? H30 ? bmse000604 1 29 1 1 1 H31 H 1 1.319 ? ? 4 ? ? ? H31 ? bmse000604 1 30 1 1 1 H32 H 1 2.771 ? ? 4 ? ? ? H32 ? bmse000604 1 31 1 1 1 H33 H 1 2.347 ? ? 1 ? ? ? H33 ? bmse000604 1 32 1 1 1 H34 H 1 2.347 ? ? 1 ? ? ? H34 ? bmse000604 1 33 1 1 1 H35 H 1 2.049 ? ? 4 ? ? ? H35 ? bmse000604 1 34 1 1 1 H36 H 1 1.319 ? ? 4 ? ? ? H36 ? bmse000604 1 35 1 1 1 H37 H 1 2.771 ? ? 4 ? ? ? H37 ? bmse000604 1 36 1 1 1 H38 H 1 2.049 ? ? 4 ? ? ? H38 ? bmse000604 1 37 1 1 1 H39 H 1 5.359 ? ? 4 ? ? ? H39 ? bmse000604 1 38 1 1 1 H40 H 1 1.319 ? ? 4 ? ? ? H40 ? bmse000604 1 39 1 1 1 H41 H 1 2.771 ? ? 4 ? ? ? H41 ? bmse000604 1 40 1 1 1 H42 H 1 2.049 ? ? 4 ? ? ? H42 ? bmse000604 1 41 1 1 1 H43 H 1 1.319 ? ? 4 ? ? ? H43 ? bmse000604 1 42 1 1 1 H44 H 1 5.359 ? ? 4 ? ? ? H44 ? bmse000604 1 43 1 1 1 H45 H 1 2.771 ? ? 4 ? ? ? H45 ? bmse000604 1 44 1 1 1 H46 H 1 2.049 ? ? 4 ? ? ? H46 ? bmse000604 1 45 1 1 1 H47 H 1 5.359 ? ? 4 ? ? ? H47 ? bmse000604 1 46 1 1 1 H48 H 1 5.359 ? ? 4 ? ? ? H48 ? bmse000604 1 47 1 1 1 H49 H 1 0.89 ? ? 1 ? ? ? H49 ? bmse000604 1 48 1 1 1 H50 H 1 0.89 ? ? 1 ? ? ? H50 ? bmse000604 1 49 1 1 1 H51 H 1 0.89 ? ? 1 ? ? ? H51 ? bmse000604 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 bmse000604 1 1 2 bmse000604 1 1 3 bmse000604 1 1 4 bmse000604 1 1 6 bmse000604 1 1 8 bmse000604 1 1 11 bmse000604 1 1 14 bmse000604 1 2 10 bmse000604 1 2 13 bmse000604 1 2 15 bmse000604 1 2 17 bmse000604 1 3 19 bmse000604 1 3 20 bmse000604 1 3 21 bmse000604 1 3 22 bmse000604 1 3 23 bmse000604 1 3 24 bmse000604 1 3 25 bmse000604 1 3 26 bmse000604 1 3 29 bmse000604 1 3 30 bmse000604 1 3 33 bmse000604 1 3 34 bmse000604 1 3 35 bmse000604 1 3 36 bmse000604 1 3 38 bmse000604 1 3 39 bmse000604 1 3 40 bmse000604 1 3 41 bmse000604 1 3 43 bmse000604 1 3 44 bmse000604 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 bmse000604 _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 ? ? bmse000604 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 ? ? bmse000604 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000604 1 2 ? ? bmse000604 1 3 ? ? bmse000604 1 4 ? ? bmse000604 1 5 ? ? bmse000604 1 6 ? ? bmse000604 1 7 ? ? bmse000604 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 3.3 ? integration bmse000604 1 2 2 0.5 integration bmse000604 1 3 2 0.5 integration bmse000604 1 4 4 0.5 integration bmse000604 1 5 2 0.5 integration bmse000604 1 6 16 0.5 integration bmse000604 1 7 3 0.5 integration bmse000604 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.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.359 ? ? ? m bmse000604 1 2 1 2.771 ? ? ? t bmse000604 1 3 1 2.347 ? ? ? t bmse000604 1 4 1 2.049 ? ? ? qn bmse000604 1 5 1 1.633 ? ? ? qn bmse000604 1 6 1 1.319 ? ? ? m bmse000604 1 7 1 0.89 ? ? ? t bmse000604 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_assembly_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 ? ? 5.359 ? ? ? 1 1 1 1 H39 ? bmse000604 1 1 1 ? ? 5.359 ? ? ? 1 1 1 1 H44 ? bmse000604 1 1 1 ? ? 5.359 ? ? ? 1 1 1 1 H47 ? bmse000604 1 1 1 ? ? 5.359 ? ? ? 1 1 1 1 H48 ? bmse000604 1 2 1 ? ? 2.771 ? ? ? 1 1 1 1 H21 ? bmse000604 1 2 1 ? ? 2.771 ? ? ? 1 1 1 1 H22 ? bmse000604 1 2 1 ? ? 2.771 ? ? ? 1 1 1 1 H23 ? bmse000604 1 2 1 ? ? 2.771 ? ? ? 1 1 1 1 H24 ? bmse000604 1 2 1 ? ? 2.771 ? ? ? 1 1 1 1 H25 ? bmse000604 1 2 1 ? ? 2.771 ? ? ? 1 1 1 1 H26 ? bmse000604 1 2 1 ? ? 2.771 ? ? ? 1 1 1 1 H27 ? bmse000604 1 2 1 ? ? 2.771 ? ? ? 1 1 1 1 H28 ? bmse000604 1 2 1 ? ? 2.771 ? ? ? 1 1 1 1 H31 ? bmse000604 1 2 1 ? ? 2.771 ? ? ? 1 1 1 1 H32 ? bmse000604 1 2 1 ? ? 2.771 ? ? ? 1 1 1 1 H35 ? bmse000604 1 2 1 ? ? 2.771 ? ? ? 1 1 1 1 H36 ? bmse000604 1 2 1 ? ? 2.771 ? ? ? 1 1 1 1 H37 ? bmse000604 1 2 1 ? ? 2.771 ? ? ? 1 1 1 1 H38 ? bmse000604 1 2 1 ? ? 2.771 ? ? ? 1 1 1 1 H40 ? bmse000604 1 2 1 ? ? 2.771 ? ? ? 1 1 1 1 H41 ? bmse000604 1 2 1 ? ? 2.771 ? ? ? 1 1 1 1 H42 ? bmse000604 1 2 1 ? ? 2.771 ? ? ? 1 1 1 1 H43 ? bmse000604 1 2 1 ? ? 2.771 ? ? ? 1 1 1 1 H45 ? bmse000604 1 2 1 ? ? 2.771 ? ? ? 1 1 1 1 H46 ? bmse000604 1 3 1 ? ? 2.347 ? ? ? 1 1 1 1 H33 ? bmse000604 1 3 1 ? ? 2.347 ? ? ? 1 1 1 1 H34 ? bmse000604 1 4 1 ? ? 2.049 ? ? ? 1 1 1 1 H21 ? bmse000604 1 4 1 ? ? 2.049 ? ? ? 1 1 1 1 H22 ? bmse000604 1 4 1 ? ? 2.049 ? ? ? 1 1 1 1 H23 ? bmse000604 1 4 1 ? ? 2.049 ? ? ? 1 1 1 1 H24 ? bmse000604 1 4 1 ? ? 2.049 ? ? ? 1 1 1 1 H25 ? bmse000604 1 4 1 ? ? 2.049 ? ? ? 1 1 1 1 H26 ? bmse000604 1 4 1 ? ? 2.049 ? ? ? 1 1 1 1 H27 ? bmse000604 1 4 1 ? ? 2.049 ? ? ? 1 1 1 1 H28 ? bmse000604 1 4 1 ? ? 2.049 ? ? ? 1 1 1 1 H31 ? bmse000604 1 4 1 ? ? 2.049 ? ? ? 1 1 1 1 H32 ? bmse000604 1 4 1 ? ? 2.049 ? ? ? 1 1 1 1 H35 ? bmse000604 1 4 1 ? ? 2.049 ? ? ? 1 1 1 1 H36 ? bmse000604 1 4 1 ? ? 2.049 ? ? ? 1 1 1 1 H37 ? bmse000604 1 4 1 ? ? 2.049 ? ? ? 1 1 1 1 H38 ? bmse000604 1 4 1 ? ? 2.049 ? ? ? 1 1 1 1 H40 ? bmse000604 1 4 1 ? ? 2.049 ? ? ? 1 1 1 1 H41 ? bmse000604 1 4 1 ? ? 2.049 ? ? ? 1 1 1 1 H42 ? bmse000604 1 4 1 ? ? 2.049 ? ? ? 1 1 1 1 H43 ? bmse000604 1 4 1 ? ? 2.049 ? ? ? 1 1 1 1 H45 ? bmse000604 1 4 1 ? ? 2.049 ? ? ? 1 1 1 1 H46 ? bmse000604 1 5 1 ? ? 1.633 ? ? ? 1 1 1 1 H29 ? bmse000604 1 5 1 ? ? 1.633 ? ? ? 1 1 1 1 H30 ? bmse000604 1 6 1 ? ? 1.319 ? ? ? 1 1 1 1 H21 ? bmse000604 1 6 1 ? ? 1.319 ? ? ? 1 1 1 1 H22 ? bmse000604 1 6 1 ? ? 1.319 ? ? ? 1 1 1 1 H23 ? bmse000604 1 6 1 ? ? 1.319 ? ? ? 1 1 1 1 H24 ? bmse000604 1 6 1 ? ? 1.319 ? ? ? 1 1 1 1 H25 ? bmse000604 1 6 1 ? ? 1.319 ? ? ? 1 1 1 1 H26 ? bmse000604 1 6 1 ? ? 1.319 ? ? ? 1 1 1 1 H27 ? bmse000604 1 6 1 ? ? 1.319 ? ? ? 1 1 1 1 H28 ? bmse000604 1 6 1 ? ? 1.319 ? ? ? 1 1 1 1 H31 ? bmse000604 1 6 1 ? ? 1.319 ? ? ? 1 1 1 1 H32 ? bmse000604 1 6 1 ? ? 1.319 ? ? ? 1 1 1 1 H35 ? bmse000604 1 6 1 ? ? 1.319 ? ? ? 1 1 1 1 H36 ? bmse000604 1 6 1 ? ? 1.319 ? ? ? 1 1 1 1 H37 ? bmse000604 1 6 1 ? ? 1.319 ? ? ? 1 1 1 1 H38 ? bmse000604 1 6 1 ? ? 1.319 ? ? ? 1 1 1 1 H40 ? bmse000604 1 6 1 ? ? 1.319 ? ? ? 1 1 1 1 H41 ? bmse000604 1 6 1 ? ? 1.319 ? ? ? 1 1 1 1 H42 ? bmse000604 1 6 1 ? ? 1.319 ? ? ? 1 1 1 1 H43 ? bmse000604 1 6 1 ? ? 1.319 ? ? ? 1 1 1 1 H45 ? bmse000604 1 6 1 ? ? 1.319 ? ? ? 1 1 1 1 H46 ? bmse000604 1 7 1 ? ? 0.89 ? ? ? 1 1 1 1 H49 ? bmse000604 1 7 1 ? ? 0.89 ? ? ? 1 1 1 1 H50 ? bmse000604 1 7 1 ? ? 0.89 ? ? ? 1 1 1 1 H51 ? bmse000604 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 ? ? bmse000604 1 2 ? ? bmse000604 1 3 ? ? bmse000604 1 4 ? ? bmse000604 1 5 ? ? bmse000604 1 6 ? ? bmse000604 1 7 ? ? bmse000604 1 8 ? ? bmse000604 1 9 ? ? bmse000604 1 10 ? ? bmse000604 1 11 ? ? bmse000604 1 12 ? ? bmse000604 1 13 ? ? bmse000604 1 14 ? ? bmse000604 1 15 ? ? bmse000604 1 16 ? ? bmse000604 1 17 ? ? bmse000604 1 18 ? ? bmse000604 1 19 ? ? bmse000604 1 20 ? ? bmse000604 1 21 ? ? bmse000604 1 22 ? ? bmse000604 1 23 ? ? bmse000604 1 24 ? ? bmse000604 1 25 ? ? bmse000604 1 26 ? ? bmse000604 1 27 ? ? bmse000604 1 28 ? ? bmse000604 1 29 ? ? bmse000604 1 30 ? ? bmse000604 1 31 ? ? bmse000604 1 32 ? ? bmse000604 1 33 ? ? bmse000604 1 34 ? ? bmse000604 1 35 ? ? bmse000604 1 36 ? ? bmse000604 1 37 ? ? bmse000604 1 38 ? ? bmse000604 1 39 ? ? bmse000604 1 40 ? ? bmse000604 1 41 ? ? bmse000604 1 42 ? ? bmse000604 1 43 ? ? bmse000604 1 44 ? ? bmse000604 1 45 ? ? bmse000604 1 46 ? ? bmse000604 1 47 ? ? bmse000604 1 48 ? ? bmse000604 1 49 ? ? bmse000604 1 50 ? ? bmse000604 1 51 ? ? bmse000604 1 52 ? ? bmse000604 1 53 ? ? bmse000604 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 0.51 ? Height bmse000604 1 2 1.00 ? Height bmse000604 1 3 1.12 ? Height bmse000604 1 4 0.77 ? Height bmse000604 1 5 1.28 ? Height bmse000604 1 6 1.46 ? Height bmse000604 1 7 2.00 ? Height bmse000604 1 8 2.47 ? Height bmse000604 1 9 3.11 ? Height bmse000604 1 10 2.93 ? Height bmse000604 1 11 2.80 ? Height bmse000604 1 12 1.86 ? Height bmse000604 1 13 2.14 ? Height bmse000604 1 14 1.64 ? Height bmse000604 1 15 1.59 ? Height bmse000604 1 16 1.26 ? Height bmse000604 1 17 1.65 ? Height bmse000604 1 18 1.07 ? Height bmse000604 1 19 0.78 ? Height bmse000604 1 20 0.65 ? Height bmse000604 1 21 0.55 ? Height bmse000604 1 22 0.59 ? Height bmse000604 1 23 2.22 ? Height bmse000604 1 24 4.66 ? Height bmse000604 1 25 2.69 ? Height bmse000604 1 26 4.65 ? Height bmse000604 1 27 8.55 ? Height bmse000604 1 28 5.34 ? Height bmse000604 1 29 2.40 ? Height bmse000604 1 30 6.97 ? Height bmse000604 1 31 7.44 ? Height bmse000604 1 32 3.04 ? Height bmse000604 1 33 2.25 ? Height bmse000604 1 34 3.51 ? Height bmse000604 1 35 2.84 ? Height bmse000604 1 36 1.17 ? Height bmse000604 1 37 1.13 ? Height bmse000604 1 38 3.27 ? Height bmse000604 1 39 5.98 ? Height bmse000604 1 40 5.78 ? Height bmse000604 1 41 7.18 ? Height bmse000604 1 42 7.16 ? Height bmse000604 1 43 7.47 ? Height bmse000604 1 44 15.00 ? Height bmse000604 1 45 10.71 ? Height bmse000604 1 46 10.01 ? Height bmse000604 1 47 7.37 ? Height bmse000604 1 48 3.69 ? Height bmse000604 1 49 2.12 ? Height bmse000604 1 50 1.03 ? Height bmse000604 1 51 4.58 ? Height bmse000604 1 52 10.90 ? Height bmse000604 1 53 5.33 ? Height bmse000604 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 5.4101 ? bmse000604 1 2 1 5.3986 ? bmse000604 1 3 1 5.3960 ? bmse000604 1 4 1 5.3919 ? bmse000604 1 5 1 5.3881 ? bmse000604 1 6 1 5.3852 ? bmse000604 1 7 1 5.3771 ? bmse000604 1 8 1 5.3745 ? bmse000604 1 9 1 5.3633 ? bmse000604 1 10 1 5.3517 ? bmse000604 1 11 1 5.3442 ? bmse000604 1 12 1 5.3397 ? bmse000604 1 13 1 5.3375 ? bmse000604 1 14 1 5.3347 ? bmse000604 1 15 1 5.3301 ? bmse000604 1 16 1 5.3273 ? bmse000604 1 17 1 5.3229 ? bmse000604 1 18 1 5.3160 ? bmse000604 1 19 1 5.3135 ? bmse000604 1 20 1 5.3088 ? bmse000604 1 21 1 5.3057 ? bmse000604 1 22 1 5.3019 ? bmse000604 1 23 1 2.7846 ? bmse000604 1 24 1 2.7716 ? bmse000604 1 25 1 2.7586 ? bmse000604 1 26 1 2.3623 ? bmse000604 1 27 1 2.3473 ? bmse000604 1 28 1 2.3322 ? bmse000604 1 29 1 2.0701 ? bmse000604 1 30 1 2.0566 ? bmse000604 1 31 1 2.0428 ? bmse000604 1 32 1 2.0291 ? bmse000604 1 33 1 1.6474 ? bmse000604 1 34 1 1.6332 ? bmse000604 1 35 1 1.6186 ? bmse000604 1 36 1 1.6036 ? bmse000604 1 37 1 1.3847 ? bmse000604 1 38 1 1.3688 ? bmse000604 1 39 1 1.3562 ? bmse000604 1 40 1 1.3527 ? bmse000604 1 41 1 1.3416 ? bmse000604 1 42 1 1.3388 ? bmse000604 1 43 1 1.3320 ? bmse000604 1 44 1 1.3190 ? bmse000604 1 45 1 1.3113 ? bmse000604 1 46 1 1.3009 ? bmse000604 1 47 1 1.2949 ? bmse000604 1 48 1 1.2798 ? bmse000604 1 49 1 1.2721 ? bmse000604 1 50 1 1.2555 ? bmse000604 1 51 1 0.9035 ? bmse000604 1 52 1 0.8900 ? bmse000604 1 53 1 0.8759 ? bmse000604 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 bmse000604 _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 ? ? bmse000604 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 ? ? bmse000604 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000604 2 2 ? ? bmse000604 2 3 ? ? bmse000604 2 4 ? ? bmse000604 2 5 ? ? bmse000604 2 6 ? ? bmse000604 2 7 ? ? bmse000604 2 8 ? ? bmse000604 2 9 ? ? bmse000604 2 10 ? ? bmse000604 2 11 ? ? bmse000604 2 12 ? ? bmse000604 2 13 ? ? bmse000604 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.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 180.166 ? ? ? ? bmse000604 2 2 1 130.217 ? ? ? ? bmse000604 2 3 1 130.02 ? ? ? ? bmse000604 2 4 1 128.061 ? ? ? ? bmse000604 2 5 1 127.896 ? ? ? ? bmse000604 2 6 1 34.053 ? ? ? ? bmse000604 2 7 1 31.528 ? ? ? ? bmse000604 2 8 1 29.267 ? ? ? m bmse000604 2 9 1 27.184 ? ? ? ? bmse000604 2 10 1 25.625 ? ? ? ? bmse000604 2 11 1 24.652 ? ? ? ? bmse000604 2 12 1 22.577 ? ? ? ? bmse000604 2 13 1 14.071 ? ? ? ? bmse000604 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_assembly_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 ? ? 180.166 ? ? ? 1 1 1 1 C18 ? bmse000604 2 2 1 ? ? 130.217 ? ? ? 1 1 1 1 C12 ? bmse000604 2 2 1 ? ? 130.217 ? ? ? 1 1 1 1 C15 ? bmse000604 2 2 1 ? ? 130.217 ? ? ? 1 1 1 1 C17 ? bmse000604 2 2 1 ? ? 130.217 ? ? ? 1 1 1 1 C19 ? bmse000604 2 3 1 ? ? 130.02 ? ? ? 1 1 1 1 C12 ? bmse000604 2 3 1 ? ? 130.02 ? ? ? 1 1 1 1 C15 ? bmse000604 2 3 1 ? ? 130.02 ? ? ? 1 1 1 1 C17 ? bmse000604 2 3 1 ? ? 130.02 ? ? ? 1 1 1 1 C19 ? bmse000604 2 4 1 ? ? 128.061 ? ? ? 1 1 1 1 C12 ? bmse000604 2 4 1 ? ? 128.061 ? ? ? 1 1 1 1 C15 ? bmse000604 2 4 1 ? ? 128.061 ? ? ? 1 1 1 1 C17 ? bmse000604 2 4 1 ? ? 128.061 ? ? ? 1 1 1 1 C19 ? bmse000604 2 5 1 ? ? 127.896 ? ? ? 1 1 1 1 C12 ? bmse000604 2 5 1 ? ? 127.896 ? ? ? 1 1 1 1 C15 ? bmse000604 2 5 1 ? ? 127.896 ? ? ? 1 1 1 1 C17 ? bmse000604 2 5 1 ? ? 127.896 ? ? ? 1 1 1 1 C19 ? bmse000604 2 6 1 ? ? 34.053 ? ? ? 1 1 1 1 C9 ? bmse000604 2 7 1 ? ? 31.528 ? ? ? 1 1 1 1 C11 ? bmse000604 2 8 1 ? ? 29.267 ? ? ? 1 1 1 1 C10 broadpeak bmse000604 2 8 1 ? ? 29.267 ? ? ? 1 1 1 1 C13 broadpeak bmse000604 2 8 1 ? ? 29.267 ? ? ? 1 1 1 1 C16 broadpeak bmse000604 2 8 1 ? ? 29.267 ? ? ? 1 1 1 1 C3 broadpeak bmse000604 2 8 1 ? ? 29.267 ? ? ? 1 1 1 1 C4 broadpeak bmse000604 2 8 1 ? ? 29.267 ? ? ? 1 1 1 1 C5 broadpeak bmse000604 2 8 1 ? ? 29.267 ? ? ? 1 1 1 1 C6 broadpeak bmse000604 2 8 1 ? ? 29.267 ? ? ? 1 1 1 1 C8 broadpeak bmse000604 2 9 1 ? ? 27.184 ? ? ? 1 1 1 1 C10 ? bmse000604 2 9 1 ? ? 27.184 ? ? ? 1 1 1 1 C13 ? bmse000604 2 9 1 ? ? 27.184 ? ? ? 1 1 1 1 C16 ? bmse000604 2 9 1 ? ? 27.184 ? ? ? 1 1 1 1 C3 ? bmse000604 2 9 1 ? ? 27.184 ? ? ? 1 1 1 1 C4 ? bmse000604 2 9 1 ? ? 27.184 ? ? ? 1 1 1 1 C5 ? bmse000604 2 9 1 ? ? 27.184 ? ? ? 1 1 1 1 C6 ? bmse000604 2 9 1 ? ? 27.184 ? ? ? 1 1 1 1 C8 ? bmse000604 2 10 1 ? ? 25.625 ? ? ? 1 1 1 1 C10 ? bmse000604 2 10 1 ? ? 25.625 ? ? ? 1 1 1 1 C13 ? bmse000604 2 10 1 ? ? 25.625 ? ? ? 1 1 1 1 C16 ? bmse000604 2 10 1 ? ? 25.625 ? ? ? 1 1 1 1 C3 ? bmse000604 2 10 1 ? ? 25.625 ? ? ? 1 1 1 1 C4 ? bmse000604 2 10 1 ? ? 25.625 ? ? ? 1 1 1 1 C5 ? bmse000604 2 10 1 ? ? 25.625 ? ? ? 1 1 1 1 C6 ? bmse000604 2 10 1 ? ? 25.625 ? ? ? 1 1 1 1 C8 ? bmse000604 2 11 1 ? ? 24.652 ? ? ? 1 1 1 1 C7 ? bmse000604 2 12 1 ? ? 22.577 ? ? ? 1 1 1 1 C14 ? bmse000604 2 13 1 ? ? 14.071 ? ? ? 1 1 1 1 C20 ? bmse000604 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 ? ? bmse000604 2 2 ? ? bmse000604 2 3 ? ? bmse000604 2 4 ? ? bmse000604 2 5 ? ? bmse000604 2 6 ? ? bmse000604 2 7 ? ? bmse000604 2 8 ? ? bmse000604 2 9 ? ? bmse000604 2 10 ? ? bmse000604 2 11 ? ? bmse000604 2 12 ? ? bmse000604 2 13 ? ? bmse000604 2 14 ? ? bmse000604 2 15 ? ? bmse000604 2 16 ? ? bmse000604 2 17 ? ? bmse000604 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 4.06 ? Height bmse000604 2 2 8.53 ? Height bmse000604 2 3 9.50 ? Height bmse000604 2 4 10.03 ? Height bmse000604 2 5 8.35 ? Height bmse000604 2 6 10.58 ? Height bmse000604 2 7 6.97 ? Height bmse000604 2 8 9.80 ? Height bmse000604 2 9 8.47 ? Height bmse000604 2 10 13.41 ? Height bmse000604 2 11 15.00 ? Height bmse000604 2 12 14.60 ? Height bmse000604 2 13 14.39 ? Height bmse000604 2 14 9.56 ? Height bmse000604 2 15 9.91 ? Height bmse000604 2 16 6.63 ? Height bmse000604 2 17 6.30 ? Height bmse000604 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 1 180.3728 ? bmse000604 2 2 1 130.4222 ? bmse000604 2 3 1 130.2268 ? bmse000604 2 4 1 128.2670 ? bmse000604 2 5 1 128.1008 ? bmse000604 2 6 1 34.2567 ? bmse000604 2 7 1 31.7333 ? bmse000604 2 8 1 29.7876 ? bmse000604 2 9 1 29.5535 ? bmse000604 2 10 1 29.3464 ? bmse000604 2 11 1 29.2779 ? bmse000604 2 12 1 29.2332 ? bmse000604 2 13 1 27.3899 ? bmse000604 2 14 1 25.8295 ? bmse000604 2 15 1 24.8566 ? bmse000604 2 16 1 22.7813 ? bmse000604 2 17 1 14.2762 ? bmse000604 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 bmse000604 _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 ? ? bmse000604 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 ? ? bmse000604 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000604 3 2 ? ? bmse000604 3 3 ? ? bmse000604 3 4 ? ? bmse000604 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 1 130.218 ? ? ? ? bmse000604 3 2 1 130.021 ? ? ? ? bmse000604 3 3 1 128.06 ? ? ? ? bmse000604 3 4 1 127.899 ? ? ? ? bmse000604 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_assembly_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 ? ? 130.218 ? ? ? 1 1 1 1 C12 ? bmse000604 3 1 1 ? ? 130.218 ? ? ? 1 1 1 1 C15 ? bmse000604 3 1 1 ? ? 130.218 ? ? ? 1 1 1 1 C17 ? bmse000604 3 1 1 ? ? 130.218 ? ? ? 1 1 1 1 C19 ? bmse000604 3 2 1 ? ? 130.021 ? ? ? 1 1 1 1 C12 ? bmse000604 3 2 1 ? ? 130.021 ? ? ? 1 1 1 1 C15 ? bmse000604 3 2 1 ? ? 130.021 ? ? ? 1 1 1 1 C17 ? bmse000604 3 2 1 ? ? 130.021 ? ? ? 1 1 1 1 C19 ? bmse000604 3 3 1 ? ? 128.06 ? ? ? 1 1 1 1 C12 ? bmse000604 3 3 1 ? ? 128.06 ? ? ? 1 1 1 1 C15 ? bmse000604 3 3 1 ? ? 128.06 ? ? ? 1 1 1 1 C17 ? bmse000604 3 3 1 ? ? 128.06 ? ? ? 1 1 1 1 C19 ? bmse000604 3 4 1 ? ? 127.899 ? ? ? 1 1 1 1 C12 ? bmse000604 3 4 1 ? ? 127.899 ? ? ? 1 1 1 1 C15 ? bmse000604 3 4 1 ? ? 127.899 ? ? ? 1 1 1 1 C17 ? bmse000604 3 4 1 ? ? 127.899 ? ? ? 1 1 1 1 C19 ? bmse000604 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 bmse000604 _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 ? ? bmse000604 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 ? ? bmse000604 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000604 4 2 ? ? bmse000604 4 3 ? ? bmse000604 4 4 ? ? bmse000604 4 5 ? ? bmse000604 4 6 ? ? bmse000604 4 7 ? ? bmse000604 4 8 ? ? bmse000604 4 9 ? ? bmse000604 4 10 ? ? bmse000604 4 11 ? ? bmse000604 4 12 ? ? bmse000604 4 13 ? ? bmse000604 4 14 ? ? bmse000604 4 15 ? ? bmse000604 4 16 ? ? bmse000604 4 17 ? ? bmse000604 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 1 130.218 ? positive ? ? bmse000604 4 2 1 130.021 ? positive ? ? bmse000604 4 3 1 128.06 ? positive ? ? bmse000604 4 4 1 127.899 ? positive ? ? bmse000604 4 5 1 34.056 ? negative ? ? bmse000604 4 6 1 31.533 ? negative ? ? bmse000604 4 7 1 29.586 ? negative ? ? bmse000604 4 8 1 29.348 ? negative ? ? bmse000604 4 9 1 29.144 ? negative ? ? bmse000604 4 10 1 29.073 ? negative ? ? bmse000604 4 11 1 29.024 ? negative ? ? bmse000604 4 12 1 27.204 ? negative ? ? bmse000604 4 13 1 27.183 ? negative ? ? bmse000604 4 14 1 25.623 ? negative ? ? bmse000604 4 15 1 24.653 ? negative ? ? bmse000604 4 16 1 22.58 ? negative ? ? bmse000604 4 17 1 14.076 ? positive ? ? bmse000604 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_assembly_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 ? ? 130.218 ? ? ? 1 1 1 1 C12 ? bmse000604 4 1 1 ? ? 130.218 ? ? ? 1 1 1 1 C15 ? bmse000604 4 1 1 ? ? 130.218 ? ? ? 1 1 1 1 C17 ? bmse000604 4 1 1 ? ? 130.218 ? ? ? 1 1 1 1 C19 ? bmse000604 4 2 1 ? ? 130.021 ? ? ? 1 1 1 1 C12 ? bmse000604 4 2 1 ? ? 130.021 ? ? ? 1 1 1 1 C15 ? bmse000604 4 2 1 ? ? 130.021 ? ? ? 1 1 1 1 C17 ? bmse000604 4 2 1 ? ? 130.021 ? ? ? 1 1 1 1 C19 ? bmse000604 4 3 1 ? ? 128.06 ? ? ? 1 1 1 1 C12 ? bmse000604 4 3 1 ? ? 128.06 ? ? ? 1 1 1 1 C15 ? bmse000604 4 3 1 ? ? 128.06 ? ? ? 1 1 1 1 C17 ? bmse000604 4 3 1 ? ? 128.06 ? ? ? 1 1 1 1 C19 ? bmse000604 4 4 1 ? ? 127.899 ? ? ? 1 1 1 1 C12 ? bmse000604 4 4 1 ? ? 127.899 ? ? ? 1 1 1 1 C15 ? bmse000604 4 4 1 ? ? 127.899 ? ? ? 1 1 1 1 C17 ? bmse000604 4 4 1 ? ? 127.899 ? ? ? 1 1 1 1 C19 ? bmse000604 4 5 1 ? ? 34.056 ? ? ? 1 1 1 1 C9 ? bmse000604 4 6 1 ? ? 31.533 ? ? ? 1 1 1 1 C11 ? bmse000604 4 7 1 ? ? 29.586 ? ? ? 1 1 1 1 C10 ? bmse000604 4 7 1 ? ? 29.586 ? ? ? 1 1 1 1 C13 ? bmse000604 4 7 1 ? ? 29.586 ? ? ? 1 1 1 1 C16 ? bmse000604 4 7 1 ? ? 29.586 ? ? ? 1 1 1 1 C3 ? bmse000604 4 7 1 ? ? 29.586 ? ? ? 1 1 1 1 C4 ? bmse000604 4 7 1 ? ? 29.586 ? ? ? 1 1 1 1 C5 ? bmse000604 4 7 1 ? ? 29.586 ? ? ? 1 1 1 1 C6 ? bmse000604 4 7 1 ? ? 29.586 ? ? ? 1 1 1 1 C8 ? bmse000604 4 8 1 ? ? 29.348 ? ? ? 1 1 1 1 C10 ? bmse000604 4 8 1 ? ? 29.348 ? ? ? 1 1 1 1 C13 ? bmse000604 4 8 1 ? ? 29.348 ? ? ? 1 1 1 1 C16 ? bmse000604 4 8 1 ? ? 29.348 ? ? ? 1 1 1 1 C3 ? bmse000604 4 8 1 ? ? 29.348 ? ? ? 1 1 1 1 C4 ? bmse000604 4 8 1 ? ? 29.348 ? ? ? 1 1 1 1 C5 ? bmse000604 4 8 1 ? ? 29.348 ? ? ? 1 1 1 1 C6 ? bmse000604 4 8 1 ? ? 29.348 ? ? ? 1 1 1 1 C8 ? bmse000604 4 9 1 ? ? 29.144 ? ? ? 1 1 1 1 C10 ? bmse000604 4 9 1 ? ? 29.144 ? ? ? 1 1 1 1 C13 ? bmse000604 4 9 1 ? ? 29.144 ? ? ? 1 1 1 1 C16 ? bmse000604 4 9 1 ? ? 29.144 ? ? ? 1 1 1 1 C3 ? bmse000604 4 9 1 ? ? 29.144 ? ? ? 1 1 1 1 C4 ? bmse000604 4 9 1 ? ? 29.144 ? ? ? 1 1 1 1 C5 ? bmse000604 4 9 1 ? ? 29.144 ? ? ? 1 1 1 1 C6 ? bmse000604 4 9 1 ? ? 29.144 ? ? ? 1 1 1 1 C8 ? bmse000604 4 10 1 ? ? 29.073 ? ? ? 1 1 1 1 C10 ? bmse000604 4 10 1 ? ? 29.073 ? ? ? 1 1 1 1 C13 ? bmse000604 4 10 1 ? ? 29.073 ? ? ? 1 1 1 1 C16 ? bmse000604 4 10 1 ? ? 29.073 ? ? ? 1 1 1 1 C3 ? bmse000604 4 10 1 ? ? 29.073 ? ? ? 1 1 1 1 C4 ? bmse000604 4 10 1 ? ? 29.073 ? ? ? 1 1 1 1 C5 ? bmse000604 4 10 1 ? ? 29.073 ? ? ? 1 1 1 1 C6 ? bmse000604 4 10 1 ? ? 29.073 ? ? ? 1 1 1 1 C8 ? bmse000604 4 11 1 ? ? 29.024 ? ? ? 1 1 1 1 C10 ? bmse000604 4 11 1 ? ? 29.024 ? ? ? 1 1 1 1 C13 ? bmse000604 4 11 1 ? ? 29.024 ? ? ? 1 1 1 1 C16 ? bmse000604 4 11 1 ? ? 29.024 ? ? ? 1 1 1 1 C3 ? bmse000604 4 11 1 ? ? 29.024 ? ? ? 1 1 1 1 C4 ? bmse000604 4 11 1 ? ? 29.024 ? ? ? 1 1 1 1 C5 ? bmse000604 4 11 1 ? ? 29.024 ? ? ? 1 1 1 1 C6 ? bmse000604 4 11 1 ? ? 29.024 ? ? ? 1 1 1 1 C8 ? bmse000604 4 12 1 ? ? 27.204 ? ? ? 1 1 1 1 C10 ? bmse000604 4 12 1 ? ? 27.204 ? ? ? 1 1 1 1 C13 ? bmse000604 4 12 1 ? ? 27.204 ? ? ? 1 1 1 1 C16 ? bmse000604 4 12 1 ? ? 27.204 ? ? ? 1 1 1 1 C3 ? bmse000604 4 12 1 ? ? 27.204 ? ? ? 1 1 1 1 C4 ? bmse000604 4 12 1 ? ? 27.204 ? ? ? 1 1 1 1 C5 ? bmse000604 4 12 1 ? ? 27.204 ? ? ? 1 1 1 1 C6 ? bmse000604 4 12 1 ? ? 27.204 ? ? ? 1 1 1 1 C8 ? bmse000604 4 13 1 ? ? 27.183 ? ? ? 1 1 1 1 C10 ? bmse000604 4 13 1 ? ? 27.183 ? ? ? 1 1 1 1 C13 ? bmse000604 4 13 1 ? ? 27.183 ? ? ? 1 1 1 1 C16 ? bmse000604 4 13 1 ? ? 27.183 ? ? ? 1 1 1 1 C3 ? bmse000604 4 13 1 ? ? 27.183 ? ? ? 1 1 1 1 C4 ? bmse000604 4 13 1 ? ? 27.183 ? ? ? 1 1 1 1 C5 ? bmse000604 4 13 1 ? ? 27.183 ? ? ? 1 1 1 1 C6 ? bmse000604 4 13 1 ? ? 27.183 ? ? ? 1 1 1 1 C8 ? bmse000604 4 14 1 ? ? 25.623 ? ? ? 1 1 1 1 C10 ? bmse000604 4 14 1 ? ? 25.623 ? ? ? 1 1 1 1 C13 ? bmse000604 4 14 1 ? ? 25.623 ? ? ? 1 1 1 1 C16 ? bmse000604 4 14 1 ? ? 25.623 ? ? ? 1 1 1 1 C3 ? bmse000604 4 14 1 ? ? 25.623 ? ? ? 1 1 1 1 C4 ? bmse000604 4 14 1 ? ? 25.623 ? ? ? 1 1 1 1 C5 ? bmse000604 4 14 1 ? ? 25.623 ? ? ? 1 1 1 1 C6 ? bmse000604 4 14 1 ? ? 25.623 ? ? ? 1 1 1 1 C8 ? bmse000604 4 15 1 ? ? 24.653 ? ? ? 1 1 1 1 C7 ? bmse000604 4 16 1 ? ? 22.58 ? ? ? 1 1 1 1 C14 ? bmse000604 4 17 1 ? ? 14.076 ? ? ? 1 1 1 1 C20 ? bmse000604 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000604 _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" ? 6009.61538461538 ? ? bmse000604 5 2 C 13 "Full C" ? 21367.5213675214 ? ? bmse000604 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 ? ? bmse000604 5 3 $software_3 ? ? bmse000604 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000604 5 2 ? ? bmse000604 5 3 ? ? bmse000604 5 4 ? ? bmse000604 5 5 ? ? bmse000604 5 6 ? ? bmse000604 5 7 ? ? bmse000604 5 8 ? ? bmse000604 5 9 ? ? bmse000604 5 10 ? ? bmse000604 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.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.369 ? ? ? 1JCH bmse000604 5 1 2 129.855 ? ? ? 1JCH bmse000604 5 2 1 5.347 ? ? ? 1JCH bmse000604 5 2 2 127.818 ? ? ? 1JCH bmse000604 5 3 1 2.347 ? ? ? 1JCH bmse000604 5 3 2 33.543 ? ? ? 1JCH bmse000604 5 4 1 1.301 ? ? ? 1JCH bmse000604 5 4 2 31.323 ? ? ? 1JCH bmse000604 5 5 1 1.321 ? ? ? 1JCH bmse000604 5 5 2 28.866 ? ? ? 1JCH bmse000604 5 6 1 2.049 ? ? ? 1JCH bmse000604 5 6 2 26.859 ? ? ? 1JCH bmse000604 5 7 1 2.772 ? ? ? 1JCH bmse000604 5 7 2 25.528 ? ? ? 1JCH bmse000604 5 8 1 1.641 ? ? ? LR bmse000604 5 8 2 24.206 ? ? ? LR bmse000604 5 9 1 1.303 ? ? ? 1JCH bmse000604 5 9 2 22.216 ? ? ? 1JCH bmse000604 5 10 1 0.891 ? ? ? LR bmse000604 5 10 2 13.551 ? ? ? LR bmse000604 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_assembly_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 ? ? 5.369 ? ? ? 1 1 1 1 H39 ? bmse000604 5 1 1 ? ? 5.369 ? ? ? 1 1 1 1 H44 ? bmse000604 5 1 1 ? ? 5.369 ? ? ? 1 1 1 1 H47 ? bmse000604 5 1 1 ? ? 5.369 ? ? ? 1 1 1 1 H48 ? bmse000604 5 1 2 ? ? 129.855 ? ? ? 1 1 1 1 C12 ? bmse000604 5 1 2 ? ? 129.855 ? ? ? 1 1 1 1 C15 ? bmse000604 5 1 2 ? ? 129.855 ? ? ? 1 1 1 1 C17 ? bmse000604 5 1 2 ? ? 129.855 ? ? ? 1 1 1 1 C19 ? bmse000604 5 2 1 ? ? 5.347 ? ? ? 1 1 1 1 H39 ? bmse000604 5 2 1 ? ? 5.347 ? ? ? 1 1 1 1 H44 ? bmse000604 5 2 1 ? ? 5.347 ? ? ? 1 1 1 1 H47 ? bmse000604 5 2 1 ? ? 5.347 ? ? ? 1 1 1 1 H48 ? bmse000604 5 2 2 ? ? 127.818 ? ? ? 1 1 1 1 C12 ? bmse000604 5 2 2 ? ? 127.818 ? ? ? 1 1 1 1 C15 ? bmse000604 5 2 2 ? ? 127.818 ? ? ? 1 1 1 1 C17 ? bmse000604 5 2 2 ? ? 127.818 ? ? ? 1 1 1 1 C19 ? bmse000604 5 3 1 ? ? 2.347 ? ? ? 1 1 1 1 H33 ? bmse000604 5 3 1 ? ? 2.347 ? ? ? 1 1 1 1 H34 ? bmse000604 5 3 2 ? ? 33.543 ? ? ? 1 1 1 1 C9 ? bmse000604 5 4 1 ? ? 1.301 ? ? ? 1 1 1 1 H21 ? bmse000604 5 4 1 ? ? 1.301 ? ? ? 1 1 1 1 H22 ? bmse000604 5 4 1 ? ? 1.301 ? ? ? 1 1 1 1 H23 ? bmse000604 5 4 1 ? ? 1.301 ? ? ? 1 1 1 1 H24 ? bmse000604 5 4 1 ? ? 1.301 ? ? ? 1 1 1 1 H25 ? bmse000604 5 4 1 ? ? 1.301 ? ? ? 1 1 1 1 H26 ? bmse000604 5 4 1 ? ? 1.301 ? ? ? 1 1 1 1 H27 ? bmse000604 5 4 1 ? ? 1.301 ? ? ? 1 1 1 1 H28 ? bmse000604 5 4 1 ? ? 1.301 ? ? ? 1 1 1 1 H31 ? bmse000604 5 4 1 ? ? 1.301 ? ? ? 1 1 1 1 H32 ? bmse000604 5 4 1 ? ? 1.301 ? ? ? 1 1 1 1 H35 ? bmse000604 5 4 1 ? ? 1.301 ? ? ? 1 1 1 1 H36 ? bmse000604 5 4 1 ? ? 1.301 ? ? ? 1 1 1 1 H37 ? bmse000604 5 4 1 ? ? 1.301 ? ? ? 1 1 1 1 H38 ? bmse000604 5 4 1 ? ? 1.301 ? ? ? 1 1 1 1 H40 ? bmse000604 5 4 1 ? ? 1.301 ? ? ? 1 1 1 1 H41 ? bmse000604 5 4 1 ? ? 1.301 ? ? ? 1 1 1 1 H42 ? bmse000604 5 4 1 ? ? 1.301 ? ? ? 1 1 1 1 H43 ? bmse000604 5 4 1 ? ? 1.301 ? ? ? 1 1 1 1 H45 ? bmse000604 5 4 1 ? ? 1.301 ? ? ? 1 1 1 1 H46 ? bmse000604 5 4 2 ? ? 31.323 ? ? ? 1 1 1 1 C11 ? bmse000604 5 5 1 ? ? 1.321 ? ? ? 1 1 1 1 H21 ? bmse000604 5 5 1 ? ? 1.321 ? ? ? 1 1 1 1 H22 ? bmse000604 5 5 1 ? ? 1.321 ? ? ? 1 1 1 1 H23 ? bmse000604 5 5 1 ? ? 1.321 ? ? ? 1 1 1 1 H24 ? bmse000604 5 5 1 ? ? 1.321 ? ? ? 1 1 1 1 H25 ? bmse000604 5 5 1 ? ? 1.321 ? ? ? 1 1 1 1 H26 ? bmse000604 5 5 1 ? ? 1.321 ? ? ? 1 1 1 1 H27 ? bmse000604 5 5 1 ? ? 1.321 ? ? ? 1 1 1 1 H28 ? bmse000604 5 5 1 ? ? 1.321 ? ? ? 1 1 1 1 H31 ? bmse000604 5 5 1 ? ? 1.321 ? ? ? 1 1 1 1 H32 ? bmse000604 5 5 1 ? ? 1.321 ? ? ? 1 1 1 1 H35 ? bmse000604 5 5 1 ? ? 1.321 ? ? ? 1 1 1 1 H36 ? bmse000604 5 5 1 ? ? 1.321 ? ? ? 1 1 1 1 H37 ? bmse000604 5 5 1 ? ? 1.321 ? ? ? 1 1 1 1 H38 ? bmse000604 5 5 1 ? ? 1.321 ? ? ? 1 1 1 1 H40 ? bmse000604 5 5 1 ? ? 1.321 ? ? ? 1 1 1 1 H41 ? bmse000604 5 5 1 ? ? 1.321 ? ? ? 1 1 1 1 H42 ? bmse000604 5 5 1 ? ? 1.321 ? ? ? 1 1 1 1 H43 ? bmse000604 5 5 1 ? ? 1.321 ? ? ? 1 1 1 1 H45 ? bmse000604 5 5 1 ? ? 1.321 ? ? ? 1 1 1 1 H46 ? bmse000604 5 5 2 ? ? 28.866 ? ? ? 1 1 1 1 C10 ? bmse000604 5 5 2 ? ? 28.866 ? ? ? 1 1 1 1 C13 ? bmse000604 5 5 2 ? ? 28.866 ? ? ? 1 1 1 1 C16 ? bmse000604 5 5 2 ? ? 28.866 ? ? ? 1 1 1 1 C3 ? bmse000604 5 5 2 ? ? 28.866 ? ? ? 1 1 1 1 C4 ? bmse000604 5 5 2 ? ? 28.866 ? ? ? 1 1 1 1 C5 ? bmse000604 5 5 2 ? ? 28.866 ? ? ? 1 1 1 1 C6 ? bmse000604 5 5 2 ? ? 28.866 ? ? ? 1 1 1 1 C8 ? bmse000604 5 6 1 ? ? 2.049 ? ? ? 1 1 1 1 H21 ? bmse000604 5 6 1 ? ? 2.049 ? ? ? 1 1 1 1 H22 ? bmse000604 5 6 1 ? ? 2.049 ? ? ? 1 1 1 1 H23 ? bmse000604 5 6 1 ? ? 2.049 ? ? ? 1 1 1 1 H24 ? bmse000604 5 6 1 ? ? 2.049 ? ? ? 1 1 1 1 H25 ? bmse000604 5 6 1 ? ? 2.049 ? ? ? 1 1 1 1 H26 ? bmse000604 5 6 1 ? ? 2.049 ? ? ? 1 1 1 1 H27 ? bmse000604 5 6 1 ? ? 2.049 ? ? ? 1 1 1 1 H28 ? bmse000604 5 6 1 ? ? 2.049 ? ? ? 1 1 1 1 H31 ? bmse000604 5 6 1 ? ? 2.049 ? ? ? 1 1 1 1 H32 ? bmse000604 5 6 1 ? ? 2.049 ? ? ? 1 1 1 1 H35 ? bmse000604 5 6 1 ? ? 2.049 ? ? ? 1 1 1 1 H36 ? bmse000604 5 6 1 ? ? 2.049 ? ? ? 1 1 1 1 H37 ? bmse000604 5 6 1 ? ? 2.049 ? ? ? 1 1 1 1 H38 ? bmse000604 5 6 1 ? ? 2.049 ? ? ? 1 1 1 1 H40 ? bmse000604 5 6 1 ? ? 2.049 ? ? ? 1 1 1 1 H41 ? bmse000604 5 6 1 ? ? 2.049 ? ? ? 1 1 1 1 H42 ? bmse000604 5 6 1 ? ? 2.049 ? ? ? 1 1 1 1 H43 ? bmse000604 5 6 1 ? ? 2.049 ? ? ? 1 1 1 1 H45 ? bmse000604 5 6 1 ? ? 2.049 ? ? ? 1 1 1 1 H46 ? bmse000604 5 6 2 ? ? 26.859 ? ? ? 1 1 1 1 C10 ? bmse000604 5 6 2 ? ? 26.859 ? ? ? 1 1 1 1 C13 ? bmse000604 5 6 2 ? ? 26.859 ? ? ? 1 1 1 1 C16 ? bmse000604 5 6 2 ? ? 26.859 ? ? ? 1 1 1 1 C3 ? bmse000604 5 6 2 ? ? 26.859 ? ? ? 1 1 1 1 C4 ? bmse000604 5 6 2 ? ? 26.859 ? ? ? 1 1 1 1 C5 ? bmse000604 5 6 2 ? ? 26.859 ? ? ? 1 1 1 1 C6 ? bmse000604 5 6 2 ? ? 26.859 ? ? ? 1 1 1 1 C8 ? bmse000604 5 7 1 ? ? 2.772 ? ? ? 1 1 1 1 H21 ? bmse000604 5 7 1 ? ? 2.772 ? ? ? 1 1 1 1 H22 ? bmse000604 5 7 1 ? ? 2.772 ? ? ? 1 1 1 1 H23 ? bmse000604 5 7 1 ? ? 2.772 ? ? ? 1 1 1 1 H24 ? bmse000604 5 7 1 ? ? 2.772 ? ? ? 1 1 1 1 H25 ? bmse000604 5 7 1 ? ? 2.772 ? ? ? 1 1 1 1 H26 ? bmse000604 5 7 1 ? ? 2.772 ? ? ? 1 1 1 1 H27 ? bmse000604 5 7 1 ? ? 2.772 ? ? ? 1 1 1 1 H28 ? bmse000604 5 7 1 ? ? 2.772 ? ? ? 1 1 1 1 H31 ? bmse000604 5 7 1 ? ? 2.772 ? ? ? 1 1 1 1 H32 ? bmse000604 5 7 1 ? ? 2.772 ? ? ? 1 1 1 1 H35 ? bmse000604 5 7 1 ? ? 2.772 ? ? ? 1 1 1 1 H36 ? bmse000604 5 7 1 ? ? 2.772 ? ? ? 1 1 1 1 H37 ? bmse000604 5 7 1 ? ? 2.772 ? ? ? 1 1 1 1 H38 ? bmse000604 5 7 1 ? ? 2.772 ? ? ? 1 1 1 1 H40 ? bmse000604 5 7 1 ? ? 2.772 ? ? ? 1 1 1 1 H41 ? bmse000604 5 7 1 ? ? 2.772 ? ? ? 1 1 1 1 H42 ? bmse000604 5 7 1 ? ? 2.772 ? ? ? 1 1 1 1 H43 ? bmse000604 5 7 1 ? ? 2.772 ? ? ? 1 1 1 1 H45 ? bmse000604 5 7 1 ? ? 2.772 ? ? ? 1 1 1 1 H46 ? bmse000604 5 7 2 ? ? 25.528 ? ? ? 1 1 1 1 C10 ? bmse000604 5 7 2 ? ? 25.528 ? ? ? 1 1 1 1 C13 ? bmse000604 5 7 2 ? ? 25.528 ? ? ? 1 1 1 1 C16 ? bmse000604 5 7 2 ? ? 25.528 ? ? ? 1 1 1 1 C3 ? bmse000604 5 7 2 ? ? 25.528 ? ? ? 1 1 1 1 C4 ? bmse000604 5 7 2 ? ? 25.528 ? ? ? 1 1 1 1 C5 ? bmse000604 5 7 2 ? ? 25.528 ? ? ? 1 1 1 1 C6 ? bmse000604 5 7 2 ? ? 25.528 ? ? ? 1 1 1 1 C8 ? bmse000604 5 8 1 ? ? 1.641 ? ? ? 1 1 1 1 H29 ? bmse000604 5 8 1 ? ? 1.641 ? ? ? 1 1 1 1 H30 ? bmse000604 5 8 2 ? ? 24.206 ? ? ? 1 1 1 1 C7 ? bmse000604 5 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H21 ? bmse000604 5 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H22 ? bmse000604 5 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H23 ? bmse000604 5 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H24 ? bmse000604 5 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H25 ? bmse000604 5 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H26 ? bmse000604 5 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H27 ? bmse000604 5 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H28 ? bmse000604 5 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H31 ? bmse000604 5 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H32 ? bmse000604 5 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H35 ? bmse000604 5 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H36 ? bmse000604 5 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H37 ? bmse000604 5 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H38 ? bmse000604 5 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H40 ? bmse000604 5 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H41 ? bmse000604 5 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H42 ? bmse000604 5 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H43 ? bmse000604 5 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H45 ? bmse000604 5 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H46 ? bmse000604 5 9 2 ? ? 22.216 ? ? ? 1 1 1 1 C14 ? bmse000604 5 10 1 ? ? 0.891 ? ? ? 1 1 1 1 H49 ? bmse000604 5 10 1 ? ? 0.891 ? ? ? 1 1 1 1 H50 ? bmse000604 5 10 1 ? ? 0.891 ? ? ? 1 1 1 1 H51 ? bmse000604 5 10 2 ? ? 13.551 ? ? ? 1 1 1 1 C20 ? bmse000604 5 stop_ save_ save_spectral_peak_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HMBC _Spectral_peak_list.Entry_ID bmse000604 _Spectral_peak_list.ID 6 _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 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _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" ? 6510.41666666667 ? ? bmse000604 6 2 C 13 "Full C" ? 28901.7341040462 ? ? bmse000604 6 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 ? ? bmse000604 6 3 $software_3 ? ? bmse000604 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000604 6 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 0.932 ? ? ? ? bmse000604 6 1 2 31.421 ? ? ? ? bmse000604 6 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_assembly_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 ? ? 0.932 ? ? ? 1 1 1 1 H49 ? bmse000604 6 1 1 ? ? 0.932 ? ? ? 1 1 1 1 H50 ? bmse000604 6 1 1 ? ? 0.932 ? ? ? 1 1 1 1 H51 ? bmse000604 6 1 2 ? ? 31.421 ? ? ? 1 1 1 1 C11 ? bmse000604 6 stop_ save_