data_bmse000604 ####################### # Entry information # ####################### 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.DOI 10.13018/BMSE000604 _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.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.Format_type _Release.Format_version _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 2009-03-16 update Author 'Fixing Assembly and Entity saveframe' bmse000604 3 . . 2009-06-16 2009-03-16 update BMRB 'Corrected indirect ratio for TMS' bmse000604 4 . . 2009-07-20 2009-03-16 update BMRB 'Updated the InChI string to match PubChem' bmse000604 5 . . 2010-02-18 2009-03-16 update Author 'updated data because of new referencing' bmse000604 6 . . 2010-10-08 2009-03-16 update BMRB 'Removed empty loops for database compliance' bmse000604 7 . . 2010-11-16 2009-03-16 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000604 8 . . 2010-11-30 2009-03-16 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000604 9 . . 2011-04-04 2009-03-16 update BMRB 'Added Provenance tag to chem_comp' bmse000604 10 . . 2011-09-09 2009-03-16 update BMRB 'Brought up to date with latest Dictionary' bmse000604 11 . . 2011-09-20 2009-03-16 update BMRB 'Standardized Experiment_file data paths' bmse000604 12 . . 2011-10-14 2009-03-16 update BMRB 'Fixed erroneous data paths' bmse000604 13 . . 2011-12-14 2009-03-16 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000604 14 . . 2012-04-06 2009-03-16 update BMRB 'Updating or adding transitions and assignments - again' bmse000604 15 . . 2012-05-08 2009-03-16 update BMRB 'removed existing spectral peaks' bmse000604 16 . . 2012-05-08 2009-03-16 update BMRB 'Updating transitions; fixed peak description' bmse000604 17 . . 2012-09-13 2009-03-16 update BMRB 'Added PubChem SID 111677756 to database loop' bmse000604 18 . . 2012-10-17 2009-03-16 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000604 19 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000604 20 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000604 stop_ save_ ############### # Citations # ############### 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 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _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_ ############################################# # Molecular system (assembly) description # ############################################# 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.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.Entry_ID _Entity_assembly.Assembly_ID 1 Linoleic-Acid 1 $Linoleic-Acid yes native no no bmse000604 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Linoleic-Acid _Entity.Sf_category entity _Entity.Sf_framecode Linoleic-Acid _Entity.Entry_ID bmse000604 _Entity.ID 1 _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_ #################### # Natural source # #################### 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.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.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _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_ ######################### # Experimental source # ######################### 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.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Linoleic-Acid 'chemical synthesis' bmse000604 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# 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.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.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 bmse000604.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000604.mol _Chem_comp.Struct_file_format mol 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_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; 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- ; INCHI na na bmse000604 1 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- INCHI ALATIS 3.003 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.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O19 O 10.6603 3.9050 1 bmse000604 1 O20 O 11.5263 2.4050 2 bmse000604 1 C14 C 8.9282 -0.0950 3 bmse000604 1 C13 C 8.0622 -0.5950 4 bmse000604 1 C15 C 8.9282 0.9050 5 bmse000604 1 C12 C 8.0622 -1.5950 6 bmse000604 1 C16 C 9.7942 1.4050 7 bmse000604 1 C11 C 7.1962 -2.0950 8 bmse000604 1 C17 C 9.7942 2.4050 9 bmse000604 1 C4 C 2.8660 -1.5950 10 bmse000604 1 C3 C 2.8660 -0.5950 11 bmse000604 1 C10 C 7.1962 -3.0950 12 bmse000604 1 C5 C 3.7321 -2.0950 13 bmse000604 1 C2 C 2.0000 -0.0950 14 bmse000604 1 C9 C 6.3301 -3.5950 15 bmse000604 1 C8 C 5.4641 -3.0950 16 bmse000604 1 C6 C 3.7321 -3.0950 17 bmse000604 1 C18 C 10.6603 2.9050 18 bmse000604 1 C7 C 4.5981 -3.5950 19 bmse000604 1 C1 C 2.0000 0.9050 20 bmse000604 1 H44 H 9.1403 -0.6776 21 bmse000604 1 H45 H 9.5388 0.0127 22 bmse000604 1 H42 H 7.8501 -0.0124 23 bmse000604 1 H43 H 7.4516 -0.7027 24 bmse000604 1 H46 H 8.7162 1.4876 25 bmse000604 1 H47 H 8.3176 0.7973 26 bmse000604 1 H40 H 8.2742 -2.1776 27 bmse000604 1 H41 H 8.6728 -1.4873 28 bmse000604 1 H48 H 10.0063 0.8224 29 bmse000604 1 H49 H 10.4048 1.5127 30 bmse000604 1 H38 H 6.9841 -1.5124 31 bmse000604 1 H39 H 6.5856 -2.2027 32 bmse000604 1 H50 H 9.5822 2.9876 33 bmse000604 1 H51 H 9.1837 2.2973 34 bmse000604 1 H28 H 2.2554 -1.4873 35 bmse000604 1 H29 H 2.6540 -2.1776 36 bmse000604 1 H26 H 3.4766 -0.7027 37 bmse000604 1 H27 H 3.0781 -0.0124 38 bmse000604 1 H37 H 7.7331 -3.4050 39 bmse000604 1 H30 H 4.3426 -2.2027 40 bmse000604 1 H31 H 3.9441 -1.5124 41 bmse000604 1 H24 H 1.3894 0.0127 42 bmse000604 1 H25 H 1.7880 -0.6776 43 bmse000604 1 H36 H 6.3301 -4.2150 44 bmse000604 1 H34 H 5.8626 -2.6201 45 bmse000604 1 H35 H 5.0656 -2.6201 46 bmse000604 1 H32 H 3.1951 -3.4050 47 bmse000604 1 H33 H 4.5981 -4.2150 48 bmse000604 1 H21 H 2.6200 0.9050 49 bmse000604 1 H22 H 2.0000 1.5250 50 bmse000604 1 H23 H 1.3800 0.9050 51 bmse000604 1 H52 H 11.1972 4.2150 52 bmse000604 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O19 O1 BMRB bmse000604 1 O20 O2 BMRB bmse000604 1 C14 C3 BMRB bmse000604 1 C13 C4 BMRB bmse000604 1 C15 C5 BMRB bmse000604 1 C12 C6 BMRB bmse000604 1 C16 C7 BMRB bmse000604 1 C11 C8 BMRB bmse000604 1 C17 C9 BMRB bmse000604 1 C4 C10 BMRB bmse000604 1 C3 C11 BMRB bmse000604 1 C10 C12 BMRB bmse000604 1 C5 C13 BMRB bmse000604 1 C2 C14 BMRB bmse000604 1 C9 C15 BMRB bmse000604 1 C8 C16 BMRB bmse000604 1 C6 C17 BMRB bmse000604 1 C18 C18 BMRB bmse000604 1 C7 C19 BMRB bmse000604 1 C1 C20 BMRB bmse000604 1 H44 H21 BMRB bmse000604 1 H45 H22 BMRB bmse000604 1 H42 H23 BMRB bmse000604 1 H43 H24 BMRB bmse000604 1 H46 H25 BMRB bmse000604 1 H47 H26 BMRB bmse000604 1 H40 H27 BMRB bmse000604 1 H41 H28 BMRB bmse000604 1 H48 H29 BMRB bmse000604 1 H49 H30 BMRB bmse000604 1 H38 H31 BMRB bmse000604 1 H39 H32 BMRB bmse000604 1 H50 H33 BMRB bmse000604 1 H51 H34 BMRB bmse000604 1 H28 H35 BMRB bmse000604 1 H29 H36 BMRB bmse000604 1 H26 H37 BMRB bmse000604 1 H27 H38 BMRB bmse000604 1 H37 H39 BMRB bmse000604 1 H30 H40 BMRB bmse000604 1 H31 H41 BMRB bmse000604 1 H24 H42 BMRB bmse000604 1 H25 H43 BMRB bmse000604 1 H36 H44 BMRB bmse000604 1 H34 H45 BMRB bmse000604 1 H35 H46 BMRB bmse000604 1 H32 H47 BMRB bmse000604 1 H33 H48 BMRB bmse000604 1 H21 H49 BMRB bmse000604 1 H22 H50 BMRB bmse000604 1 H23 H51 BMRB bmse000604 1 H52 H52 BMRB bmse000604 1 O19 O19 ALATIS bmse000604 1 O20 O20 ALATIS bmse000604 1 C14 C14 ALATIS bmse000604 1 C13 C13 ALATIS bmse000604 1 C15 C15 ALATIS bmse000604 1 C12 C12 ALATIS bmse000604 1 C16 C16 ALATIS bmse000604 1 C11 C11 ALATIS bmse000604 1 C17 C17 ALATIS bmse000604 1 C4 C4 ALATIS bmse000604 1 C3 C3 ALATIS bmse000604 1 C10 C10 ALATIS bmse000604 1 C5 C5 ALATIS bmse000604 1 C2 C2 ALATIS bmse000604 1 C9 C9 ALATIS bmse000604 1 C8 C8 ALATIS bmse000604 1 C6 C6 ALATIS bmse000604 1 C18 C18 ALATIS bmse000604 1 C7 C7 ALATIS bmse000604 1 C1 C1 ALATIS bmse000604 1 H44 H44 ALATIS bmse000604 1 H45 H45 ALATIS bmse000604 1 H42 H42 ALATIS bmse000604 1 H43 H43 ALATIS bmse000604 1 H46 H46 ALATIS bmse000604 1 H47 H47 ALATIS bmse000604 1 H40 H40 ALATIS bmse000604 1 H41 H41 ALATIS bmse000604 1 H48 H48 ALATIS bmse000604 1 H49 H49 ALATIS bmse000604 1 H38 H38 ALATIS bmse000604 1 H39 H39 ALATIS bmse000604 1 H50 H50 ALATIS bmse000604 1 H51 H51 ALATIS bmse000604 1 H28 H28 ALATIS bmse000604 1 H29 H29 ALATIS bmse000604 1 H26 H26 ALATIS bmse000604 1 H27 H27 ALATIS bmse000604 1 H37 H37 ALATIS bmse000604 1 H30 H30 ALATIS bmse000604 1 H31 H31 ALATIS bmse000604 1 H24 H24 ALATIS bmse000604 1 H25 H25 ALATIS bmse000604 1 H36 H36 ALATIS bmse000604 1 H34 H34 ALATIS bmse000604 1 H35 H35 ALATIS bmse000604 1 H32 H32 ALATIS bmse000604 1 H33 H33 ALATIS bmse000604 1 H21 H21 ALATIS bmse000604 1 H22 H22 ALATIS bmse000604 1 H23 H23 ALATIS bmse000604 1 H52 H52 ALATIS 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O19 C18 bmse000604 1 2 covalent SING O19 H52 bmse000604 1 3 covalent DOUB O20 C18 bmse000604 1 4 covalent SING C14 C13 bmse000604 1 5 covalent SING C14 C15 bmse000604 1 6 covalent SING C14 H44 bmse000604 1 7 covalent SING C14 H45 bmse000604 1 8 covalent SING C13 C12 bmse000604 1 9 covalent SING C13 H42 bmse000604 1 10 covalent SING C13 H43 bmse000604 1 11 covalent SING C15 C16 bmse000604 1 12 covalent SING C15 H46 bmse000604 1 13 covalent SING C15 H47 bmse000604 1 14 covalent SING C12 C11 bmse000604 1 15 covalent SING C12 H40 bmse000604 1 16 covalent SING C12 H41 bmse000604 1 17 covalent SING C16 C17 bmse000604 1 18 covalent SING C16 H48 bmse000604 1 19 covalent SING C16 H49 bmse000604 1 20 covalent SING C11 C10 bmse000604 1 21 covalent SING C11 H38 bmse000604 1 22 covalent SING C11 H39 bmse000604 1 23 covalent SING C17 C18 bmse000604 1 24 covalent SING C17 H50 bmse000604 1 25 covalent SING C17 H51 bmse000604 1 26 covalent SING C4 C3 bmse000604 1 27 covalent SING C4 C5 bmse000604 1 28 covalent SING C4 H28 bmse000604 1 29 covalent SING C4 H29 bmse000604 1 30 covalent SING C3 C2 bmse000604 1 31 covalent SING C3 H26 bmse000604 1 32 covalent SING C3 H27 bmse000604 1 33 covalent DOUB C10 C9 bmse000604 1 34 covalent SING C10 H37 bmse000604 1 35 covalent SING C5 C6 bmse000604 1 36 covalent SING C5 H30 bmse000604 1 37 covalent SING C5 H31 bmse000604 1 38 covalent SING C2 C1 bmse000604 1 39 covalent SING C2 H24 bmse000604 1 40 covalent SING C2 H25 bmse000604 1 41 covalent SING C9 C8 bmse000604 1 42 covalent SING C9 H36 bmse000604 1 43 covalent SING C8 C7 bmse000604 1 44 covalent SING C8 H34 bmse000604 1 45 covalent SING C8 H35 bmse000604 1 46 covalent DOUB C6 C7 bmse000604 1 47 covalent SING C6 H32 bmse000604 1 48 covalent SING C7 H33 bmse000604 1 49 covalent SING C1 H21 bmse000604 1 50 covalent SING C1 H22 bmse000604 1 51 covalent SING C1 H23 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_name _Chem_comp_db_link.Entry_relation_type _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_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## 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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _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_ ####################### # Sample conditions # ####################### 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_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_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000604 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _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 loop_ _Vendor.Name _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 loop_ _Vendor.Name _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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## 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_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000604 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _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.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.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000604 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000604 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000604 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000604 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000604 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000604 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000604 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000604 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000604 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000604 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000604 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000604 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000604 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000604 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000604 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000604 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ 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 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.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 # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 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) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 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 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.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.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C14 C 13 29.267 4 C3 bmse000604 1 2 1 1 1 C13 C 13 27.184 4 C4 bmse000604 1 3 1 1 1 C15 C 13 25.625 4 C5 bmse000604 1 4 1 1 1 C12 C 13 29.267 4 C6 bmse000604 1 5 1 1 1 C16 C 13 24.652 1 C7 bmse000604 1 6 1 1 1 C11 C 13 27.184 4 C8 bmse000604 1 7 1 1 1 C17 C 13 34.053 1 C9 bmse000604 1 8 1 1 1 C4 C 13 25.625 4 C10 bmse000604 1 9 1 1 1 C3 C 13 31.528 1 C11 bmse000604 1 10 1 1 1 C10 C 13 130.02 4 C12 bmse000604 1 11 1 1 1 C5 C 13 29.267 4 C13 bmse000604 1 12 1 1 1 C2 C 13 22.577 1 C14 bmse000604 1 13 1 1 1 C9 C 13 130.217 4 C15 bmse000604 1 14 1 1 1 C8 C 13 27.184 4 C16 bmse000604 1 15 1 1 1 C6 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 C7 C 13 127.896 4 C19 bmse000604 1 18 1 1 1 C1 C 13 14.071 4 C20 bmse000604 1 19 1 1 1 H44 H 1 2.771 4 H21 bmse000604 1 20 1 1 1 H45 H 1 2.049 4 H22 bmse000604 1 21 1 1 1 H42 H 1 1.319 4 H23 bmse000604 1 22 1 1 1 H43 H 1 2.771 4 H24 bmse000604 1 23 1 1 1 H46 H 1 2.049 4 H25 bmse000604 1 24 1 1 1 H47 H 1 1.319 4 H26 bmse000604 1 25 1 1 1 H40 H 1 2.771 4 H27 bmse000604 1 26 1 1 1 H41 H 1 2.049 4 H28 bmse000604 1 27 1 1 1 H48 H 1 1.633 1 H29 bmse000604 1 28 1 1 1 H49 H 1 1.633 1 H30 bmse000604 1 29 1 1 1 H38 H 1 1.319 4 H31 bmse000604 1 30 1 1 1 H39 H 1 2.771 4 H32 bmse000604 1 31 1 1 1 H50 H 1 2.347 1 H33 bmse000604 1 32 1 1 1 H51 H 1 2.347 1 H34 bmse000604 1 33 1 1 1 H28 H 1 2.049 4 H35 bmse000604 1 34 1 1 1 H29 H 1 1.319 4 H36 bmse000604 1 35 1 1 1 H26 H 1 2.771 4 H37 bmse000604 1 36 1 1 1 H27 H 1 2.049 4 H38 bmse000604 1 37 1 1 1 H37 H 1 5.359 4 H39 bmse000604 1 38 1 1 1 H30 H 1 1.319 4 H40 bmse000604 1 39 1 1 1 H31 H 1 2.771 4 H41 bmse000604 1 40 1 1 1 H24 H 1 2.049 4 H42 bmse000604 1 41 1 1 1 H25 H 1 1.319 4 H43 bmse000604 1 42 1 1 1 H36 H 1 5.359 4 H44 bmse000604 1 43 1 1 1 H34 H 1 2.771 4 H45 bmse000604 1 44 1 1 1 H35 H 1 2.049 4 H46 bmse000604 1 45 1 1 1 H32 H 1 5.359 4 H47 bmse000604 1 46 1 1 1 H33 H 1 5.359 4 H48 bmse000604 1 47 1 1 1 H21 H 1 0.89 1 H49 bmse000604 1 48 1 1 1 H22 H 1 0.89 1 H50 bmse000604 1 49 1 1 1 H23 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_ ######################### # Spectral peak lists # ######################### 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000604 1 stop_ loop_ _Peak.ID _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.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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.359 1 1 1 1 H37 bmse000604 1 1 1 5.359 1 1 1 1 H36 bmse000604 1 1 1 5.359 1 1 1 1 H32 bmse000604 1 1 1 5.359 1 1 1 1 H33 bmse000604 1 2 1 2.771 1 1 1 1 H44 bmse000604 1 2 1 2.771 1 1 1 1 H45 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 H46 bmse000604 1 2 1 2.771 1 1 1 1 H47 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 H38 bmse000604 1 2 1 2.771 1 1 1 1 H39 bmse000604 1 2 1 2.771 1 1 1 1 H28 bmse000604 1 2 1 2.771 1 1 1 1 H29 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 H30 bmse000604 1 2 1 2.771 1 1 1 1 H31 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 H34 bmse000604 1 2 1 2.771 1 1 1 1 H35 bmse000604 1 3 1 2.347 1 1 1 1 H50 bmse000604 1 3 1 2.347 1 1 1 1 H51 bmse000604 1 4 1 2.049 1 1 1 1 H44 bmse000604 1 4 1 2.049 1 1 1 1 H45 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 H46 bmse000604 1 4 1 2.049 1 1 1 1 H47 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 H38 bmse000604 1 4 1 2.049 1 1 1 1 H39 bmse000604 1 4 1 2.049 1 1 1 1 H28 bmse000604 1 4 1 2.049 1 1 1 1 H29 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 H30 bmse000604 1 4 1 2.049 1 1 1 1 H31 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 H34 bmse000604 1 4 1 2.049 1 1 1 1 H35 bmse000604 1 5 1 1.633 1 1 1 1 H48 bmse000604 1 5 1 1.633 1 1 1 1 H49 bmse000604 1 6 1 1.319 1 1 1 1 H44 bmse000604 1 6 1 1.319 1 1 1 1 H45 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 H46 bmse000604 1 6 1 1.319 1 1 1 1 H47 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 H38 bmse000604 1 6 1 1.319 1 1 1 1 H39 bmse000604 1 6 1 1.319 1 1 1 1 H28 bmse000604 1 6 1 1.319 1 1 1 1 H29 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 H30 bmse000604 1 6 1 1.319 1 1 1 1 H31 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 H34 bmse000604 1 6 1 1.319 1 1 1 1 H35 bmse000604 1 7 1 0.89 1 1 1 1 H21 bmse000604 1 7 1 0.89 1 1 1 1 H22 bmse000604 1 7 1 0.89 1 1 1 1 H23 bmse000604 1 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000604 2 stop_ loop_ _Peak.ID _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.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.Val _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 C10 ? bmse000604 2 2 1 130.217 1 1 1 1 C9 ? bmse000604 2 2 1 130.217 1 1 1 1 C6 ? bmse000604 2 2 1 130.217 1 1 1 1 C7 ? bmse000604 2 3 1 130.02 1 1 1 1 C10 ? bmse000604 2 3 1 130.02 1 1 1 1 C9 ? bmse000604 2 3 1 130.02 1 1 1 1 C6 ? bmse000604 2 3 1 130.02 1 1 1 1 C7 ? bmse000604 2 4 1 128.061 1 1 1 1 C10 ? bmse000604 2 4 1 128.061 1 1 1 1 C9 ? bmse000604 2 4 1 128.061 1 1 1 1 C6 ? bmse000604 2 4 1 128.061 1 1 1 1 C7 ? bmse000604 2 5 1 127.896 1 1 1 1 C10 ? bmse000604 2 5 1 127.896 1 1 1 1 C9 ? bmse000604 2 5 1 127.896 1 1 1 1 C6 ? bmse000604 2 5 1 127.896 1 1 1 1 C7 ? bmse000604 2 6 1 34.053 1 1 1 1 C17 ? bmse000604 2 7 1 31.528 1 1 1 1 C3 ? 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 C8 broadpeak bmse000604 2 8 1 29.267 1 1 1 1 C14 broadpeak bmse000604 2 8 1 29.267 1 1 1 1 C13 broadpeak bmse000604 2 8 1 29.267 1 1 1 1 C15 broadpeak bmse000604 2 8 1 29.267 1 1 1 1 C12 broadpeak bmse000604 2 8 1 29.267 1 1 1 1 C11 broadpeak 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 C8 ? bmse000604 2 9 1 27.184 1 1 1 1 C14 ? bmse000604 2 9 1 27.184 1 1 1 1 C13 ? bmse000604 2 9 1 27.184 1 1 1 1 C15 ? bmse000604 2 9 1 27.184 1 1 1 1 C12 ? bmse000604 2 9 1 27.184 1 1 1 1 C11 ? 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 C8 ? bmse000604 2 10 1 25.625 1 1 1 1 C14 ? bmse000604 2 10 1 25.625 1 1 1 1 C13 ? bmse000604 2 10 1 25.625 1 1 1 1 C15 ? bmse000604 2 10 1 25.625 1 1 1 1 C12 ? bmse000604 2 10 1 25.625 1 1 1 1 C11 ? bmse000604 2 11 1 24.652 1 1 1 1 C16 ? bmse000604 2 12 1 22.577 1 1 1 1 C2 ? bmse000604 2 13 1 14.071 1 1 1 1 C1 ? bmse000604 2 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000604 3 stop_ loop_ _Peak.ID _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.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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 130.218 1 1 1 1 C10 bmse000604 3 1 1 130.218 1 1 1 1 C9 bmse000604 3 1 1 130.218 1 1 1 1 C6 bmse000604 3 1 1 130.218 1 1 1 1 C7 bmse000604 3 2 1 130.021 1 1 1 1 C10 bmse000604 3 2 1 130.021 1 1 1 1 C9 bmse000604 3 2 1 130.021 1 1 1 1 C6 bmse000604 3 2 1 130.021 1 1 1 1 C7 bmse000604 3 3 1 128.06 1 1 1 1 C10 bmse000604 3 3 1 128.06 1 1 1 1 C9 bmse000604 3 3 1 128.06 1 1 1 1 C6 bmse000604 3 3 1 128.06 1 1 1 1 C7 bmse000604 3 4 1 127.899 1 1 1 1 C10 bmse000604 3 4 1 127.899 1 1 1 1 C9 bmse000604 3 4 1 127.899 1 1 1 1 C6 bmse000604 3 4 1 127.899 1 1 1 1 C7 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000604 4 stop_ loop_ _Peak.ID _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.Phase_val _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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 130.218 1 1 1 1 C10 bmse000604 4 1 1 130.218 1 1 1 1 C9 bmse000604 4 1 1 130.218 1 1 1 1 C6 bmse000604 4 1 1 130.218 1 1 1 1 C7 bmse000604 4 2 1 130.021 1 1 1 1 C10 bmse000604 4 2 1 130.021 1 1 1 1 C9 bmse000604 4 2 1 130.021 1 1 1 1 C6 bmse000604 4 2 1 130.021 1 1 1 1 C7 bmse000604 4 3 1 128.06 1 1 1 1 C10 bmse000604 4 3 1 128.06 1 1 1 1 C9 bmse000604 4 3 1 128.06 1 1 1 1 C6 bmse000604 4 3 1 128.06 1 1 1 1 C7 bmse000604 4 4 1 127.899 1 1 1 1 C10 bmse000604 4 4 1 127.899 1 1 1 1 C9 bmse000604 4 4 1 127.899 1 1 1 1 C6 bmse000604 4 4 1 127.899 1 1 1 1 C7 bmse000604 4 5 1 34.056 1 1 1 1 C17 bmse000604 4 6 1 31.533 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 C8 bmse000604 4 7 1 29.586 1 1 1 1 C14 bmse000604 4 7 1 29.586 1 1 1 1 C13 bmse000604 4 7 1 29.586 1 1 1 1 C15 bmse000604 4 7 1 29.586 1 1 1 1 C12 bmse000604 4 7 1 29.586 1 1 1 1 C11 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 C8 bmse000604 4 8 1 29.348 1 1 1 1 C14 bmse000604 4 8 1 29.348 1 1 1 1 C13 bmse000604 4 8 1 29.348 1 1 1 1 C15 bmse000604 4 8 1 29.348 1 1 1 1 C12 bmse000604 4 8 1 29.348 1 1 1 1 C11 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 C8 bmse000604 4 9 1 29.144 1 1 1 1 C14 bmse000604 4 9 1 29.144 1 1 1 1 C13 bmse000604 4 9 1 29.144 1 1 1 1 C15 bmse000604 4 9 1 29.144 1 1 1 1 C12 bmse000604 4 9 1 29.144 1 1 1 1 C11 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 C8 bmse000604 4 10 1 29.073 1 1 1 1 C14 bmse000604 4 10 1 29.073 1 1 1 1 C13 bmse000604 4 10 1 29.073 1 1 1 1 C15 bmse000604 4 10 1 29.073 1 1 1 1 C12 bmse000604 4 10 1 29.073 1 1 1 1 C11 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 C8 bmse000604 4 11 1 29.024 1 1 1 1 C14 bmse000604 4 11 1 29.024 1 1 1 1 C13 bmse000604 4 11 1 29.024 1 1 1 1 C15 bmse000604 4 11 1 29.024 1 1 1 1 C12 bmse000604 4 11 1 29.024 1 1 1 1 C11 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 C8 bmse000604 4 12 1 27.204 1 1 1 1 C14 bmse000604 4 12 1 27.204 1 1 1 1 C13 bmse000604 4 12 1 27.204 1 1 1 1 C15 bmse000604 4 12 1 27.204 1 1 1 1 C12 bmse000604 4 12 1 27.204 1 1 1 1 C11 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 C8 bmse000604 4 13 1 27.183 1 1 1 1 C14 bmse000604 4 13 1 27.183 1 1 1 1 C13 bmse000604 4 13 1 27.183 1 1 1 1 C15 bmse000604 4 13 1 27.183 1 1 1 1 C12 bmse000604 4 13 1 27.183 1 1 1 1 C11 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 C8 bmse000604 4 14 1 25.623 1 1 1 1 C14 bmse000604 4 14 1 25.623 1 1 1 1 C13 bmse000604 4 14 1 25.623 1 1 1 1 C15 bmse000604 4 14 1 25.623 1 1 1 1 C12 bmse000604 4 14 1 25.623 1 1 1 1 C11 bmse000604 4 15 1 24.653 1 1 1 1 C16 bmse000604 4 16 1 22.58 1 1 1 1 C2 bmse000604 4 17 1 14.076 1 1 1 1 C1 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000604 5 3 $software_3 bmse000604 5 stop_ loop_ _Peak.ID _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.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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.369 1 1 1 1 H37 bmse000604 5 1 1 5.369 1 1 1 1 H36 bmse000604 5 1 1 5.369 1 1 1 1 H32 bmse000604 5 1 1 5.369 1 1 1 1 H33 bmse000604 5 1 2 129.855 1 1 1 1 C10 bmse000604 5 1 2 129.855 1 1 1 1 C9 bmse000604 5 1 2 129.855 1 1 1 1 C6 bmse000604 5 1 2 129.855 1 1 1 1 C7 bmse000604 5 2 1 5.347 1 1 1 1 H37 bmse000604 5 2 1 5.347 1 1 1 1 H36 bmse000604 5 2 1 5.347 1 1 1 1 H32 bmse000604 5 2 1 5.347 1 1 1 1 H33 bmse000604 5 2 2 127.818 1 1 1 1 C10 bmse000604 5 2 2 127.818 1 1 1 1 C9 bmse000604 5 2 2 127.818 1 1 1 1 C6 bmse000604 5 2 2 127.818 1 1 1 1 C7 bmse000604 5 3 1 2.347 1 1 1 1 H50 bmse000604 5 3 1 2.347 1 1 1 1 H51 bmse000604 5 3 2 33.543 1 1 1 1 C17 bmse000604 5 4 1 1.301 1 1 1 1 H44 bmse000604 5 4 1 1.301 1 1 1 1 H45 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 H46 bmse000604 5 4 1 1.301 1 1 1 1 H47 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 H38 bmse000604 5 4 1 1.301 1 1 1 1 H39 bmse000604 5 4 1 1.301 1 1 1 1 H28 bmse000604 5 4 1 1.301 1 1 1 1 H29 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 H30 bmse000604 5 4 1 1.301 1 1 1 1 H31 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 H34 bmse000604 5 4 1 1.301 1 1 1 1 H35 bmse000604 5 4 2 31.323 1 1 1 1 C3 bmse000604 5 5 1 1.321 1 1 1 1 H44 bmse000604 5 5 1 1.321 1 1 1 1 H45 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 H46 bmse000604 5 5 1 1.321 1 1 1 1 H47 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 H38 bmse000604 5 5 1 1.321 1 1 1 1 H39 bmse000604 5 5 1 1.321 1 1 1 1 H28 bmse000604 5 5 1 1.321 1 1 1 1 H29 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 H30 bmse000604 5 5 1 1.321 1 1 1 1 H31 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 H34 bmse000604 5 5 1 1.321 1 1 1 1 H35 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 C8 bmse000604 5 5 2 28.866 1 1 1 1 C14 bmse000604 5 5 2 28.866 1 1 1 1 C13 bmse000604 5 5 2 28.866 1 1 1 1 C15 bmse000604 5 5 2 28.866 1 1 1 1 C12 bmse000604 5 5 2 28.866 1 1 1 1 C11 bmse000604 5 6 1 2.049 1 1 1 1 H44 bmse000604 5 6 1 2.049 1 1 1 1 H45 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 H46 bmse000604 5 6 1 2.049 1 1 1 1 H47 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 H38 bmse000604 5 6 1 2.049 1 1 1 1 H39 bmse000604 5 6 1 2.049 1 1 1 1 H28 bmse000604 5 6 1 2.049 1 1 1 1 H29 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 H30 bmse000604 5 6 1 2.049 1 1 1 1 H31 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 H34 bmse000604 5 6 1 2.049 1 1 1 1 H35 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 C8 bmse000604 5 6 2 26.859 1 1 1 1 C14 bmse000604 5 6 2 26.859 1 1 1 1 C13 bmse000604 5 6 2 26.859 1 1 1 1 C15 bmse000604 5 6 2 26.859 1 1 1 1 C12 bmse000604 5 6 2 26.859 1 1 1 1 C11 bmse000604 5 7 1 2.772 1 1 1 1 H44 bmse000604 5 7 1 2.772 1 1 1 1 H45 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 H46 bmse000604 5 7 1 2.772 1 1 1 1 H47 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 H38 bmse000604 5 7 1 2.772 1 1 1 1 H39 bmse000604 5 7 1 2.772 1 1 1 1 H28 bmse000604 5 7 1 2.772 1 1 1 1 H29 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 H30 bmse000604 5 7 1 2.772 1 1 1 1 H31 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 H34 bmse000604 5 7 1 2.772 1 1 1 1 H35 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 C8 bmse000604 5 7 2 25.528 1 1 1 1 C14 bmse000604 5 7 2 25.528 1 1 1 1 C13 bmse000604 5 7 2 25.528 1 1 1 1 C15 bmse000604 5 7 2 25.528 1 1 1 1 C12 bmse000604 5 7 2 25.528 1 1 1 1 C11 bmse000604 5 8 1 1.641 1 1 1 1 H48 bmse000604 5 8 1 1.641 1 1 1 1 H49 bmse000604 5 8 2 24.206 1 1 1 1 C16 bmse000604 5 9 1 1.303 1 1 1 1 H44 bmse000604 5 9 1 1.303 1 1 1 1 H45 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 H46 bmse000604 5 9 1 1.303 1 1 1 1 H47 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 H38 bmse000604 5 9 1 1.303 1 1 1 1 H39 bmse000604 5 9 1 1.303 1 1 1 1 H28 bmse000604 5 9 1 1.303 1 1 1 1 H29 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 H30 bmse000604 5 9 1 1.303 1 1 1 1 H31 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 H34 bmse000604 5 9 1 1.303 1 1 1 1 H35 bmse000604 5 9 2 22.216 1 1 1 1 C2 bmse000604 5 10 1 0.891 1 1 1 1 H21 bmse000604 5 10 1 0.891 1 1 1 1 H22 bmse000604 5 10 1 0.891 1 1 1 1 H23 bmse000604 5 10 2 13.551 1 1 1 1 C1 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000604 6 3 $software_3 bmse000604 6 stop_ loop_ _Peak.ID _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.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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 0.932 1 1 1 1 H21 bmse000604 6 1 1 0.932 1 1 1 1 H22 bmse000604 6 1 1 0.932 1 1 1 1 H23 bmse000604 6 1 2 31.421 1 1 1 1 C3 bmse000604 6 stop_ save_