data_bmse000643 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000643 _Entry.Title elaidic_acid _Entry.Version_type update _Entry.Submission_date 2009-10-23 _Entry.Accession_date 2009-10-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2009-10-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000643 _Entry.BMRB_internal_directory_name elaidic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000643 2 Mark Anderson E. bmse000643 3 John Markley L. bmse000643 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 bmse000643 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000643 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 18 bmse000643 '1H chemical shifts' 33 bmse000643 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 . . 2009-10-23 2009-10-23 original BMRB 'Original spectra from MMC' bmse000643 2 . . 2009-11-30 2009-10-23 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000643 3 . . 2010-01-15 2009-10-23 update Author 'updated peak lists with new referencing' bmse000643 4 . . 2010-11-12 2009-10-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000643 5 . . 2010-11-12 2009-10-23 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000643 6 . . 2010-11-30 2009-10-23 update BMRB 'Added 3 PDB IDs to Chem_comp_db_link' bmse000643 7 . . 2011-03-04 2009-10-23 update BMRB 'Fixed peak list ID issue' bmse000643 8 . . 2011-04-04 2009-10-23 update BMRB 'Added Provenance tag to chem_comp' bmse000643 9 . . 2011-04-11 2009-10-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000643 10 . . 2011-09-09 2009-10-23 update BMRB 'Brought up to date with latest Dictionary' bmse000643 11 . . 2011-12-14 2009-10-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000643 12 . . 2011-12-16 2009-10-23 update BMRB 'Standardized solvent' bmse000643 13 . . 2012-09-13 2009-10-23 update BMRB 'Added PubChem SID 111677782 to database loop' bmse000643 14 . . 2012-10-17 2009-10-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000643 15 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000643 16 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000643 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000643 _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. bmse000643 1 2 T. Barrett T. ? bmse000643 1 3 D. Benson D. A. bmse000643 1 4 S. Bryant S. H. bmse000643 1 5 K. Canese K. ? bmse000643 1 6 V. Chetvenin V. ? bmse000643 1 7 D. Church D. M. bmse000643 1 8 M. DiCuccio M. ? bmse000643 1 9 R. Edgar R. ? bmse000643 1 10 S. Federhen S. ? bmse000643 1 11 L. Geer L. Y. bmse000643 1 12 W. Helmberg W. ? bmse000643 1 13 Y. Kapustin Y. ? bmse000643 1 14 D. Kenton D. L. bmse000643 1 15 O. Khovayko O. ? bmse000643 1 16 D. Lipman D. J. bmse000643 1 17 T. Madden T. L. bmse000643 1 18 D. Maglott D. R. bmse000643 1 19 J. Ostell J. ? bmse000643 1 20 K. Pruitt K. D. bmse000643 1 21 G. Schuler G. D. bmse000643 1 22 L. Schriml L. M. bmse000643 1 23 E. Sequeira E. ? bmse000643 1 24 S. Sherry S. T. bmse000643 1 25 K. Sirotkin K. ? bmse000643 1 26 A. Souvorov A. ? bmse000643 1 27 G. Starchenko G. ? bmse000643 1 28 T. Suzek T. O. bmse000643 1 29 R. Tatusov R. ? bmse000643 1 30 T. Tatusova T. A. bmse000643 1 31 L. Bagner L. ? bmse000643 1 32 E. Yaschenko E. ? bmse000643 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000643 _Assembly.ID 1 _Assembly.Name 'elaidic 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 'elaidic acid' 1 $elaidic-acid yes native no no bmse000643 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_elaidic-acid _Entity.Sf_category entity _Entity.Sf_framecode elaidic-acid _Entity.Entry_ID bmse000643 _Entity.ID 1 _Entity.Name 'elaidic 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 bmse000643 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 bmse000643 _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 $elaidic-acid n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000643 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 bmse000643 _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 $elaidic-acid 'chemical synthesis' bmse000643 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 bmse000643 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'elaidic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000643 _Chem_comp.InChI_code InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C18 H34 O2' _Chem_comp.Formula_weight 282.46136 _Chem_comp.Formula_mono_iso_wt_nat 282.2558803356 _Chem_comp.Formula_mono_iso_wt_13C 300.316267416 _Chem_comp.Formula_mono_iso_wt_15N 282.2558803356 _Chem_comp.Formula_mono_iso_wt_13C_15N 300.316267416 _Chem_comp.Image_file_name bmse000643.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000643.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 'D9-trans-Octadecenoic acid' synonym bmse000643 1 '(9E)-Octadecenoic acid' synonym bmse000643 1 'trans-Oleic acid' synonym bmse000643 1 '9-octadecenoic acid, (9E)-' synonym bmse000643 1 OLA synonym bmse000643 1 'trans-9-octadecenoic acid' synonym bmse000643 1 'Acide elaidique' synonym bmse000643 1 'trans-.delta.(sup 9)-Octadecenoic acid' synonym bmse000643 1 '(E)-Oleic acid' synonym bmse000643 1 'trans-9-Octadecenoic acid' synonym bmse000643 1 'trans-D9-Octadecenoic acid' synonym bmse000643 1 'trans-Elaidic acid' synonym bmse000643 1 'Elaidic acid' synonym bmse000643 1 'octadec-9-enoic acid' synonym bmse000643 1 'trans-.delta.9-Octadecenoic acid' synonym bmse000643 1 '9-trans-Octadecenoic acid' synonym bmse000643 1 '(9E)-octadec-9-enoic acid' synonym bmse000643 1 Elaidinsaure synonym bmse000643 1 '9-octadecenoic acid' synonym bmse000643 1 '9-Octadecenoic acid, (E)-' synonym bmse000643 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/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ ; INCHI na na bmse000643 1 InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ INCHI ALATIS 3.003 bmse000643 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 '(E)-octadec-9-enoic acid' PUBCHEM_IUPAC_NAME bmse000643 1 'elaidic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000643 1 '(E)-octadec-9-enoic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000643 1 '(E)-9-octadecenoic acid' PUBCHEM_IUPAC_CAS_NAME bmse000643 1 '(E)-octadec-9-enoic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000643 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCCCCCCCC=CCCCCCCCC(=O)O bmse000643 1 isomeric CCCCCCCC/C=C/CCCCCCCC(=O)O bmse000643 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 2.5369 0.4400 1 bmse000643 1 O20 O 3.4030 -1.0600 2 bmse000643 1 C5 C 14.6613 0.4400 3 bmse000643 1 C6 C 13.7953 -0.0600 4 bmse000643 1 C4 C 15.5273 -0.0600 5 bmse000643 1 C13 C 7.7331 0.4400 6 bmse000643 1 C14 C 6.8671 -0.0600 7 bmse000643 1 C7 C 12.9292 0.4400 8 bmse000643 1 C12 C 8.5991 -0.0600 9 bmse000643 1 C15 C 6.0010 0.4400 10 bmse000643 1 C3 C 16.3933 0.4400 11 bmse000643 1 C8 C 12.0632 -0.0600 12 bmse000643 1 C11 C 9.4651 0.4400 13 bmse000643 1 C16 C 5.1350 -0.0600 14 bmse000643 1 C2 C 17.2594 -0.0600 15 bmse000643 1 C9 C 11.1972 0.4400 16 bmse000643 1 C10 C 10.3312 -0.0600 17 bmse000643 1 C17 C 4.2690 0.4400 18 bmse000643 1 C1 C 18.1254 0.4400 19 bmse000643 1 C18 C 3.4030 -0.0600 20 bmse000643 1 H30 H 15.0598 0.9149 21 bmse000643 1 H31 H 14.2628 0.9149 22 bmse000643 1 H32 H 13.3967 -0.5349 23 bmse000643 1 H33 H 14.1938 -0.5349 24 bmse000643 1 H28 H 15.1288 -0.5349 25 bmse000643 1 H29 H 15.9258 -0.5349 26 bmse000643 1 H44 H 8.1316 0.9149 27 bmse000643 1 H45 H 7.3346 0.9149 28 bmse000643 1 H46 H 6.4685 -0.5349 29 bmse000643 1 H47 H 7.2656 -0.5349 30 bmse000643 1 H34 H 13.3278 0.9149 31 bmse000643 1 H35 H 12.5307 0.9149 32 bmse000643 1 H42 H 8.2006 -0.5349 33 bmse000643 1 H43 H 8.9976 -0.5349 34 bmse000643 1 H48 H 6.3996 0.9149 35 bmse000643 1 H49 H 5.6025 0.9149 36 bmse000643 1 H26 H 16.7919 0.9149 37 bmse000643 1 H27 H 15.9948 0.9149 38 bmse000643 1 H36 H 11.6647 -0.5349 39 bmse000643 1 H37 H 12.4617 -0.5349 40 bmse000643 1 H40 H 9.8637 0.9149 41 bmse000643 1 H41 H 9.0666 0.9149 42 bmse000643 1 H50 H 4.7365 -0.5349 43 bmse000643 1 H51 H 5.5335 -0.5349 44 bmse000643 1 H24 H 16.8608 -0.5349 45 bmse000643 1 H25 H 17.6579 -0.5349 46 bmse000643 1 H38 H 11.1972 1.0600 47 bmse000643 1 H39 H 10.3312 -0.6800 48 bmse000643 1 H52 H 4.6675 0.9149 49 bmse000643 1 H53 H 3.8705 0.9149 50 bmse000643 1 H21 H 18.4354 -0.0969 51 bmse000643 1 H22 H 18.6623 0.7500 52 bmse000643 1 H23 H 17.8154 0.9769 53 bmse000643 1 H54 H 2.0000 0.1300 54 bmse000643 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 bmse000643 1 O20 O2 BMRB bmse000643 1 C5 C3 BMRB bmse000643 1 C6 C4 BMRB bmse000643 1 C4 C5 BMRB bmse000643 1 C13 C6 BMRB bmse000643 1 C14 C7 BMRB bmse000643 1 C7 C8 BMRB bmse000643 1 C12 C9 BMRB bmse000643 1 C15 C10 BMRB bmse000643 1 C3 C11 BMRB bmse000643 1 C8 C12 BMRB bmse000643 1 C11 C13 BMRB bmse000643 1 C16 C14 BMRB bmse000643 1 C2 C15 BMRB bmse000643 1 C9 C16 BMRB bmse000643 1 C10 C17 BMRB bmse000643 1 C17 C18 BMRB bmse000643 1 C1 C19 BMRB bmse000643 1 C18 C20 BMRB bmse000643 1 H30 H21 BMRB bmse000643 1 H31 H22 BMRB bmse000643 1 H32 H23 BMRB bmse000643 1 H33 H24 BMRB bmse000643 1 H28 H25 BMRB bmse000643 1 H29 H26 BMRB bmse000643 1 H44 H27 BMRB bmse000643 1 H45 H28 BMRB bmse000643 1 H46 H29 BMRB bmse000643 1 H47 H30 BMRB bmse000643 1 H34 H31 BMRB bmse000643 1 H35 H32 BMRB bmse000643 1 H42 H33 BMRB bmse000643 1 H43 H34 BMRB bmse000643 1 H48 H35 BMRB bmse000643 1 H49 H36 BMRB bmse000643 1 H26 H37 BMRB bmse000643 1 H27 H38 BMRB bmse000643 1 H36 H39 BMRB bmse000643 1 H37 H40 BMRB bmse000643 1 H40 H41 BMRB bmse000643 1 H41 H42 BMRB bmse000643 1 H50 H43 BMRB bmse000643 1 H51 H44 BMRB bmse000643 1 H24 H45 BMRB bmse000643 1 H25 H46 BMRB bmse000643 1 H38 H47 BMRB bmse000643 1 H39 H48 BMRB bmse000643 1 H52 H49 BMRB bmse000643 1 H53 H50 BMRB bmse000643 1 H21 H51 BMRB bmse000643 1 H22 H52 BMRB bmse000643 1 H23 H53 BMRB bmse000643 1 H54 H54 BMRB bmse000643 1 O19 O19 ALATIS bmse000643 1 O20 O20 ALATIS bmse000643 1 C5 C5 ALATIS bmse000643 1 C6 C6 ALATIS bmse000643 1 C4 C4 ALATIS bmse000643 1 C13 C13 ALATIS bmse000643 1 C14 C14 ALATIS bmse000643 1 C7 C7 ALATIS bmse000643 1 C12 C12 ALATIS bmse000643 1 C15 C15 ALATIS bmse000643 1 C3 C3 ALATIS bmse000643 1 C8 C8 ALATIS bmse000643 1 C11 C11 ALATIS bmse000643 1 C16 C16 ALATIS bmse000643 1 C2 C2 ALATIS bmse000643 1 C9 C9 ALATIS bmse000643 1 C10 C10 ALATIS bmse000643 1 C17 C17 ALATIS bmse000643 1 C1 C1 ALATIS bmse000643 1 C18 C18 ALATIS bmse000643 1 H30 H30 ALATIS bmse000643 1 H31 H31 ALATIS bmse000643 1 H32 H32 ALATIS bmse000643 1 H33 H33 ALATIS bmse000643 1 H28 H28 ALATIS bmse000643 1 H29 H29 ALATIS bmse000643 1 H44 H44 ALATIS bmse000643 1 H45 H45 ALATIS bmse000643 1 H46 H46 ALATIS bmse000643 1 H47 H47 ALATIS bmse000643 1 H34 H34 ALATIS bmse000643 1 H35 H35 ALATIS bmse000643 1 H42 H42 ALATIS bmse000643 1 H43 H43 ALATIS bmse000643 1 H48 H48 ALATIS bmse000643 1 H49 H49 ALATIS bmse000643 1 H26 H26 ALATIS bmse000643 1 H27 H27 ALATIS bmse000643 1 H36 H36 ALATIS bmse000643 1 H37 H37 ALATIS bmse000643 1 H40 H40 ALATIS bmse000643 1 H41 H41 ALATIS bmse000643 1 H50 H50 ALATIS bmse000643 1 H51 H51 ALATIS bmse000643 1 H24 H24 ALATIS bmse000643 1 H25 H25 ALATIS bmse000643 1 H38 H38 ALATIS bmse000643 1 H39 H39 ALATIS bmse000643 1 H52 H52 ALATIS bmse000643 1 H53 H53 ALATIS bmse000643 1 H21 H21 ALATIS bmse000643 1 H22 H22 ALATIS bmse000643 1 H23 H23 ALATIS bmse000643 1 H54 H54 ALATIS bmse000643 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 bmse000643 1 2 covalent SING O19 H54 bmse000643 1 3 covalent DOUB O20 C18 bmse000643 1 4 covalent SING C5 C6 bmse000643 1 5 covalent SING C5 C4 bmse000643 1 6 covalent SING C5 H30 bmse000643 1 7 covalent SING C5 H31 bmse000643 1 8 covalent SING C6 C7 bmse000643 1 9 covalent SING C6 H32 bmse000643 1 10 covalent SING C6 H33 bmse000643 1 11 covalent SING C4 C3 bmse000643 1 12 covalent SING C4 H28 bmse000643 1 13 covalent SING C4 H29 bmse000643 1 14 covalent SING C13 C14 bmse000643 1 15 covalent SING C13 C12 bmse000643 1 16 covalent SING C13 H44 bmse000643 1 17 covalent SING C13 H45 bmse000643 1 18 covalent SING C14 C15 bmse000643 1 19 covalent SING C14 H46 bmse000643 1 20 covalent SING C14 H47 bmse000643 1 21 covalent SING C7 C8 bmse000643 1 22 covalent SING C7 H34 bmse000643 1 23 covalent SING C7 H35 bmse000643 1 24 covalent SING C12 C11 bmse000643 1 25 covalent SING C12 H42 bmse000643 1 26 covalent SING C12 H43 bmse000643 1 27 covalent SING C15 C16 bmse000643 1 28 covalent SING C15 H48 bmse000643 1 29 covalent SING C15 H49 bmse000643 1 30 covalent SING C3 C2 bmse000643 1 31 covalent SING C3 H26 bmse000643 1 32 covalent SING C3 H27 bmse000643 1 33 covalent SING C8 C9 bmse000643 1 34 covalent SING C8 H36 bmse000643 1 35 covalent SING C8 H37 bmse000643 1 36 covalent SING C11 C10 bmse000643 1 37 covalent SING C11 H40 bmse000643 1 38 covalent SING C11 H41 bmse000643 1 39 covalent SING C16 C17 bmse000643 1 40 covalent SING C16 H50 bmse000643 1 41 covalent SING C16 H51 bmse000643 1 42 covalent SING C2 C1 bmse000643 1 43 covalent SING C2 H24 bmse000643 1 44 covalent SING C2 H25 bmse000643 1 45 covalent DOUB C9 C10 bmse000643 1 46 covalent SING C9 H38 bmse000643 1 47 covalent SING C10 H39 bmse000643 1 48 covalent SING C17 C18 bmse000643 1 49 covalent SING C17 H52 bmse000643 1 50 covalent SING C17 H53 bmse000643 1 51 covalent SING C1 H21 bmse000643 1 52 covalent SING C1 H22 bmse000643 1 53 covalent SING C1 H23 bmse000643 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 111677782 sid 'elaidic acid' 'matching entry' bmse000643 1 no PubChem 637517 cid 'elaidic acid' 'matching entry' bmse000643 1 no PubChem 7849940 sid 'elaidic acid' 'matching entry' bmse000643 1 no PubChem 10340451 sid 'elaidic acid' 'matching entry' bmse000643 1 no PubChem 85182216 sid 'elaidic acid' 'matching entry' bmse000643 1 no PubChem 589712 sid 'elaidic acid' 'matching entry' bmse000643 1 no PubChem 22396037 sid 'elaidic acid' 'matching entry' bmse000643 1 no PubChem 4850 sid 'elaidic acid' 'matching entry' bmse000643 1 no PubChem 10504338 sid 'elaidic acid' 'matching entry' bmse000643 1 no PubChem 24894568 sid 'elaidic acid' 'matching entry' bmse000643 1 no 'CAS Registry' 112-79-8 'registry number' 'elaidic acid' 'matching entry' bmse000643 1 no 'CAS Registry' 2027-47-6 'registry number' 'elaidic acid' 'matching entry' bmse000643 1 no Sigma-Aldrich E4637_SIGMA ? 'elaidic acid' 'matching entry' bmse000643 1 no ChEBI CHEBI:36021 ? 'elaidic acid' 'matching entry' bmse000643 1 no MMDB 35610.4 ? 'elaidic acid' 'matching entry' bmse000643 1 no LipidMAPS LMFA01030073 ? 'elaidic acid' 'matching entry' bmse000643 1 no NMRShiftDB 10016910 ? 'elaidic acid' 'matching entry' bmse000643 1 no KEGG C01712 'compound ID' 'elaidic acid' 'matching entry' bmse000643 1 no 'NIST Chemistry WebBook' 1040850725 ? 'elaidic acid' 'matching entry' bmse000643 1 no NIST 3299509201 ? 'elaidic acid' 'matching entry' bmse000643 1 yes MMCD cq_01098 ? 'elaidic acid' 'matching entry' bmse000643 1 yes MDL MFCD00063954 ? 'elaidic acid' 'matching entry' bmse000643 1 no PDB ELA 'Chemical Component' 'elaidic acid' 'matching entry' bmse000643 1 no PDB 9CL 'Chemical Component' 'elaidic acid' 'matching entry' bmse000643 1 no PDB ABN 'Chemical Component' 'elaidic acid' 'matching entry' bmse000643 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 bmse000643 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000643 _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 'elaidic acid' 'natural abundance' 1 $elaidic-acid Solute Saturated 1 Sigma 'elaidic acid' n/a bmse000643 1 2 methanol '100% deuterated' 1 ? Solvent 100 % ? ? ? bmse000643 1 3 TMS ? 1 ? Reference 10 mM ? ? ? bmse000643 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 bmse000643 _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 7.4 pH bmse000643 1 temperature 298 K bmse000643 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000643 _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' bmse000643 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000643 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000643 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000643 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000643 2 Processing bmse000643 2 'Data analysis' bmse000643 2 'Peak picking' bmse000643 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000643 _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' bmse000643 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000643 3 'Peak picking' bmse000643 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000643 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000643 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000643 4 'Peak picking' bmse000643 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000643 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000643 _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_400 bmse000643 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000643 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000643 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000643 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000643 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000643 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000643 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000643 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' bmse000643 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000643 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000643 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000643 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000643 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000643 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000643 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000643 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000643 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000643 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000643 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000643 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000643 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000643 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000643 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000643 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 bmse000643 _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 bmse000643 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000643 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 bmse000643 _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 bmse000643 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000643 1 3 '1D 13C' 1 $sample_1 bmse000643 1 4 '1D DEPT90' 1 $sample_1 bmse000643 1 5 '1D DEPT135' 1 $sample_1 bmse000643 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000643 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000643 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000643 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 bmse000643 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 C5 C 13 33.935 4 C3 bmse000643 1 2 1 1 1 C6 C 13 33.900 4 C4 bmse000643 1 3 1 1 1 C4 C 13 33.372 4 C5 bmse000643 1 4 1 1 1 C13 C 13 31.077 4 C6 bmse000643 1 5 1 1 1 C14 C 13 31.008 4 C7 bmse000643 1 6 1 1 1 C7 C 13 30.899 4 C8 bmse000643 1 7 1 1 1 C12 C 13 30.784 4 C9 bmse000643 1 8 1 1 1 C15 C 13 30.580 4 C10 bmse000643 1 9 1 1 1 C3 C 13 30.548 4 C11 bmse000643 1 10 1 1 1 C8 C 13 30.517 4 C12 bmse000643 1 11 1 1 1 C11 C 13 30.334 4 C13 bmse000643 1 12 1 1 1 C16 C 13 26.394 1 C14 bmse000643 1 13 1 1 1 C2 C 13 24.052 1 C15 bmse000643 1 14 1 1 1 C9 C 13 131.868 4 C16 bmse000643 1 15 1 1 1 C10 C 13 131.765 4 C17 bmse000643 1 16 1 1 1 C17 C 13 35.250 1 C18 bmse000643 1 17 1 1 1 C1 C 13 14.768 1 C19 bmse000643 1 18 1 1 1 C18 C 13 177.977 1 C20 bmse000643 1 19 1 1 1 H30 H 1 1.973 4 H21 bmse000643 1 20 1 1 1 H31 H 1 1.306 4 H22 bmse000643 1 21 1 1 1 H32 H 1 1.973 4 H23 bmse000643 1 22 1 1 1 H33 H 1 1.306 4 H24 bmse000643 1 23 1 1 1 H28 H 1 1.973 4 H25 bmse000643 1 24 1 1 1 H29 H 1 1.306 4 H26 bmse000643 1 25 1 1 1 H44 H 1 1.973 4 H27 bmse000643 1 26 1 1 1 H45 H 1 1.306 4 H28 bmse000643 1 27 1 1 1 H46 H 1 1.973 4 H29 bmse000643 1 28 1 1 1 H47 H 1 1.306 4 H30 bmse000643 1 29 1 1 1 H34 H 1 1.973 4 H31 bmse000643 1 30 1 1 1 H35 H 1 1.306 4 H32 bmse000643 1 31 1 1 1 H42 H 1 1.973 4 H33 bmse000643 1 32 1 1 1 H43 H 1 1.306 4 H34 bmse000643 1 33 1 1 1 H48 H 1 1.973 4 H35 bmse000643 1 34 1 1 1 H49 H 1 1.306 4 H36 bmse000643 1 35 1 1 1 H26 H 1 1.973 4 H37 bmse000643 1 36 1 1 1 H27 H 1 1.306 4 H38 bmse000643 1 37 1 1 1 H36 H 1 1.973 4 H39 bmse000643 1 38 1 1 1 H37 H 1 1.306 4 H40 bmse000643 1 39 1 1 1 H40 H 1 1.973 4 H41 bmse000643 1 40 1 1 1 H41 H 1 1.306 4 H42 bmse000643 1 41 1 1 1 H50 H 1 1.591 1 H43 bmse000643 1 42 1 1 1 H51 H 1 1.591 1 H44 bmse000643 1 43 1 1 1 H24 H 1 1.973 4 H45 bmse000643 1 44 1 1 1 H25 H 1 1.306 4 H46 bmse000643 1 45 1 1 1 H38 H 1 5.380 4 H47 bmse000643 1 46 1 1 1 H39 H 1 5.380 4 H48 bmse000643 1 47 1 1 1 H52 H 1 2.268 1 H49 bmse000643 1 48 1 1 1 H53 H 1 2.268 1 H50 bmse000643 1 49 1 1 1 H21 H 1 0.897 1 H51 bmse000643 1 50 1 1 1 H22 H 1 0.897 1 H52 bmse000643 1 51 1 1 1 H23 H 1 0.897 1 H53 bmse000643 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 bmse000643 1 1 2 bmse000643 1 1 3 bmse000643 1 1 4 bmse000643 1 1 5 bmse000643 1 1 6 bmse000643 1 1 7 bmse000643 1 1 8 bmse000643 1 1 9 bmse000643 1 1 10 bmse000643 1 1 11 bmse000643 1 2 14 bmse000643 1 2 15 bmse000643 1 3 19 bmse000643 1 3 20 bmse000643 1 3 21 bmse000643 1 3 22 bmse000643 1 3 23 bmse000643 1 3 24 bmse000643 1 3 25 bmse000643 1 3 26 bmse000643 1 3 27 bmse000643 1 3 28 bmse000643 1 3 29 bmse000643 1 3 30 bmse000643 1 3 31 bmse000643 1 3 32 bmse000643 1 3 33 bmse000643 1 3 34 bmse000643 1 3 35 bmse000643 1 3 36 bmse000643 1 3 37 bmse000643 1 3 38 bmse000643 1 3 39 bmse000643 1 3 40 bmse000643 1 3 43 bmse000643 1 3 44 bmse000643 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 bmse000643 _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' 4807.69230769231 bmse000643 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 bmse000643 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000643 1 2 bmse000643 1 3 bmse000643 1 4 bmse000643 1 5 bmse000643 1 6 bmse000643 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 2 integration bmse000643 1 2 2 integration bmse000643 1 3 4 integration bmse000643 1 4 2 integration bmse000643 1 5 20 integration bmse000643 1 6 3 integration bmse000643 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 5.379 m bmse000643 1 2 1 2.267 t bmse000643 1 3 1 1.972 m bmse000643 1 4 1 1.590 qn bmse000643 1 5 1 1.305 m bmse000643 1 6 1 0.896 t bmse000643 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_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 5.379 1 1 1 H38 bmse000643 1 1 1 5.379 1 1 1 H39 bmse000643 1 2 1 2.267 1 1 1 H52 bmse000643 1 2 1 2.267 1 1 1 H53 bmse000643 1 3 1 1.972 1 1 1 H30 bmse000643 1 3 1 1.972 1 1 1 H31 bmse000643 1 3 1 1.972 1 1 1 H32 bmse000643 1 3 1 1.972 1 1 1 H33 bmse000643 1 3 1 1.972 1 1 1 H28 bmse000643 1 3 1 1.972 1 1 1 H29 bmse000643 1 3 1 1.972 1 1 1 H44 bmse000643 1 3 1 1.972 1 1 1 H45 bmse000643 1 3 1 1.972 1 1 1 H46 bmse000643 1 3 1 1.972 1 1 1 H47 bmse000643 1 3 1 1.972 1 1 1 H34 bmse000643 1 3 1 1.972 1 1 1 H35 bmse000643 1 3 1 1.972 1 1 1 H42 bmse000643 1 3 1 1.972 1 1 1 H43 bmse000643 1 3 1 1.972 1 1 1 H48 bmse000643 1 3 1 1.972 1 1 1 H49 bmse000643 1 3 1 1.972 1 1 1 H26 bmse000643 1 3 1 1.972 1 1 1 H27 bmse000643 1 3 1 1.972 1 1 1 H36 bmse000643 1 3 1 1.972 1 1 1 H37 bmse000643 1 3 1 1.972 1 1 1 H40 bmse000643 1 3 1 1.972 1 1 1 H41 bmse000643 1 3 1 1.972 1 1 1 H24 bmse000643 1 3 1 1.972 1 1 1 H25 bmse000643 1 4 1 1.590 1 1 1 H50 bmse000643 1 4 1 1.590 1 1 1 H51 bmse000643 1 5 1 1.305 1 1 1 H30 bmse000643 1 5 1 1.305 1 1 1 H31 bmse000643 1 5 1 1.305 1 1 1 H32 bmse000643 1 5 1 1.305 1 1 1 H33 bmse000643 1 5 1 1.305 1 1 1 H28 bmse000643 1 5 1 1.305 1 1 1 H29 bmse000643 1 5 1 1.305 1 1 1 H44 bmse000643 1 5 1 1.305 1 1 1 H45 bmse000643 1 5 1 1.305 1 1 1 H46 bmse000643 1 5 1 1.305 1 1 1 H47 bmse000643 1 5 1 1.305 1 1 1 H34 bmse000643 1 5 1 1.305 1 1 1 H35 bmse000643 1 5 1 1.305 1 1 1 H42 bmse000643 1 5 1 1.305 1 1 1 H43 bmse000643 1 5 1 1.305 1 1 1 H48 bmse000643 1 5 1 1.305 1 1 1 H49 bmse000643 1 5 1 1.305 1 1 1 H26 bmse000643 1 5 1 1.305 1 1 1 H27 bmse000643 1 5 1 1.305 1 1 1 H36 bmse000643 1 5 1 1.305 1 1 1 H37 bmse000643 1 5 1 1.305 1 1 1 H40 bmse000643 1 5 1 1.305 1 1 1 H41 bmse000643 1 5 1 1.305 1 1 1 H24 bmse000643 1 5 1 1.305 1 1 1 H25 bmse000643 1 6 1 0.896 1 1 1 H21 bmse000643 1 6 1 0.896 1 1 1 H22 bmse000643 1 6 1 0.896 1 1 1 H23 bmse000643 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000643 1 2 bmse000643 1 3 bmse000643 1 4 bmse000643 1 5 bmse000643 1 6 bmse000643 1 7 bmse000643 1 8 bmse000643 1 9 bmse000643 1 10 bmse000643 1 11 bmse000643 1 12 bmse000643 1 13 bmse000643 1 14 bmse000643 1 15 bmse000643 1 16 bmse000643 1 17 bmse000643 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 10.763 Height bmse000643 1 2 17.816 Height bmse000643 1 3 11.849 Height bmse000643 1 4 13.691 Height bmse000643 1 5 27.090 Height bmse000643 1 6 15.838 Height bmse000643 1 7 21.798 Height bmse000643 1 8 21.254 Height bmse000643 1 9 6.995 Height bmse000643 1 10 10.803 Height bmse000643 1 11 8.118 Height bmse000643 1 12 3.024 Height bmse000643 1 13 72.920 Height bmse000643 1 14 99.637 Height bmse000643 1 15 12.918 Height bmse000643 1 16 31.086 Height bmse000643 1 17 14.788 Height bmse000643 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 5.389 bmse000643 1 2 1 5.380 bmse000643 1 3 1 5.371 bmse000643 1 4 1 2.286 bmse000643 1 5 1 2.268 bmse000643 1 6 1 2.249 bmse000643 1 7 1 1.979 bmse000643 1 8 1 1.970 bmse000643 1 9 1 1.608 bmse000643 1 10 1 1.590 bmse000643 1 11 1 1.573 bmse000643 1 12 1 1.555 bmse000643 1 13 1 1.318 bmse000643 1 14 1 1.285 bmse000643 1 15 1 0.912 bmse000643 1 16 1 0.896 bmse000643 1 17 1 0.878 bmse000643 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 bmse000643 _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' 24038.4615384615 bmse000643 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 bmse000643 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000643 2 2 bmse000643 2 3 bmse000643 2 4 bmse000643 2 5 bmse000643 2 6 bmse000643 2 7 bmse000643 2 8 bmse000643 2 9 bmse000643 2 10 bmse000643 2 11 bmse000643 2 12 bmse000643 2 13 bmse000643 2 14 bmse000643 2 15 bmse000643 2 16 bmse000643 2 17 bmse000643 2 18 bmse000643 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 1 177.833 s bmse000643 2 2 1 131.724 s bmse000643 2 3 1 131.621 s bmse000643 2 4 1 35.106 s bmse000643 2 5 1 33.791 s bmse000643 2 6 1 33.756 s bmse000643 2 7 1 33.228 s bmse000643 2 8 1 30.933 s bmse000643 2 9 1 30.864 s bmse000643 2 10 1 30.755 s bmse000643 2 11 1 30.640 s bmse000643 2 12 1 30.436 s bmse000643 2 13 1 30.404 s bmse000643 2 14 1 30.373 s bmse000643 2 15 1 30.190 s bmse000643 2 16 1 26.250 s bmse000643 2 17 1 23.908 s bmse000643 2 18 1 14.624 s bmse000643 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_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 1 177.833 1 1 1 C18 bmse000643 2 2 1 131.724 1 1 1 C9 bmse000643 2 2 1 131.724 1 1 1 C10 bmse000643 2 3 1 131.621 1 1 1 C9 bmse000643 2 3 1 131.621 1 1 1 C10 bmse000643 2 4 1 35.106 1 1 1 C17 bmse000643 2 5 1 33.791 1 1 1 C5 bmse000643 2 5 1 33.791 1 1 1 C6 bmse000643 2 5 1 33.791 1 1 1 C4 bmse000643 2 5 1 33.791 1 1 1 C13 bmse000643 2 5 1 33.791 1 1 1 C14 bmse000643 2 5 1 33.791 1 1 1 C7 bmse000643 2 5 1 33.791 1 1 1 C12 bmse000643 2 5 1 33.791 1 1 1 C15 bmse000643 2 5 1 33.791 1 1 1 C3 bmse000643 2 5 1 33.791 1 1 1 C8 bmse000643 2 5 1 33.791 1 1 1 C11 bmse000643 2 6 1 33.756 1 1 1 C5 bmse000643 2 6 1 33.756 1 1 1 C6 bmse000643 2 6 1 33.756 1 1 1 C4 bmse000643 2 6 1 33.756 1 1 1 C13 bmse000643 2 6 1 33.756 1 1 1 C14 bmse000643 2 6 1 33.756 1 1 1 C7 bmse000643 2 6 1 33.756 1 1 1 C12 bmse000643 2 6 1 33.756 1 1 1 C15 bmse000643 2 6 1 33.756 1 1 1 C3 bmse000643 2 6 1 33.756 1 1 1 C8 bmse000643 2 6 1 33.756 1 1 1 C11 bmse000643 2 7 1 33.228 1 1 1 C5 bmse000643 2 7 1 33.228 1 1 1 C6 bmse000643 2 7 1 33.228 1 1 1 C4 bmse000643 2 7 1 33.228 1 1 1 C13 bmse000643 2 7 1 33.228 1 1 1 C14 bmse000643 2 7 1 33.228 1 1 1 C7 bmse000643 2 7 1 33.228 1 1 1 C12 bmse000643 2 7 1 33.228 1 1 1 C15 bmse000643 2 7 1 33.228 1 1 1 C3 bmse000643 2 7 1 33.228 1 1 1 C8 bmse000643 2 7 1 33.228 1 1 1 C11 bmse000643 2 8 1 30.933 1 1 1 C5 bmse000643 2 8 1 30.933 1 1 1 C6 bmse000643 2 8 1 30.933 1 1 1 C4 bmse000643 2 8 1 30.933 1 1 1 C13 bmse000643 2 8 1 30.933 1 1 1 C14 bmse000643 2 8 1 30.933 1 1 1 C7 bmse000643 2 8 1 30.933 1 1 1 C12 bmse000643 2 8 1 30.933 1 1 1 C15 bmse000643 2 8 1 30.933 1 1 1 C3 bmse000643 2 8 1 30.933 1 1 1 C8 bmse000643 2 8 1 30.933 1 1 1 C11 bmse000643 2 9 1 30.864 1 1 1 C5 bmse000643 2 9 1 30.864 1 1 1 C6 bmse000643 2 9 1 30.864 1 1 1 C4 bmse000643 2 9 1 30.864 1 1 1 C13 bmse000643 2 9 1 30.864 1 1 1 C14 bmse000643 2 9 1 30.864 1 1 1 C7 bmse000643 2 9 1 30.864 1 1 1 C12 bmse000643 2 9 1 30.864 1 1 1 C15 bmse000643 2 9 1 30.864 1 1 1 C3 bmse000643 2 9 1 30.864 1 1 1 C8 bmse000643 2 9 1 30.864 1 1 1 C11 bmse000643 2 10 1 30.755 1 1 1 C5 bmse000643 2 10 1 30.755 1 1 1 C6 bmse000643 2 10 1 30.755 1 1 1 C4 bmse000643 2 10 1 30.755 1 1 1 C13 bmse000643 2 10 1 30.755 1 1 1 C14 bmse000643 2 10 1 30.755 1 1 1 C7 bmse000643 2 10 1 30.755 1 1 1 C12 bmse000643 2 10 1 30.755 1 1 1 C15 bmse000643 2 10 1 30.755 1 1 1 C3 bmse000643 2 10 1 30.755 1 1 1 C8 bmse000643 2 10 1 30.755 1 1 1 C11 bmse000643 2 11 1 30.640 1 1 1 C5 bmse000643 2 11 1 30.640 1 1 1 C6 bmse000643 2 11 1 30.640 1 1 1 C4 bmse000643 2 11 1 30.640 1 1 1 C13 bmse000643 2 11 1 30.640 1 1 1 C14 bmse000643 2 11 1 30.640 1 1 1 C7 bmse000643 2 11 1 30.640 1 1 1 C12 bmse000643 2 11 1 30.640 1 1 1 C15 bmse000643 2 11 1 30.640 1 1 1 C3 bmse000643 2 11 1 30.640 1 1 1 C8 bmse000643 2 11 1 30.640 1 1 1 C11 bmse000643 2 12 1 30.436 1 1 1 C5 bmse000643 2 12 1 30.436 1 1 1 C6 bmse000643 2 12 1 30.436 1 1 1 C4 bmse000643 2 12 1 30.436 1 1 1 C13 bmse000643 2 12 1 30.436 1 1 1 C14 bmse000643 2 12 1 30.436 1 1 1 C7 bmse000643 2 12 1 30.436 1 1 1 C12 bmse000643 2 12 1 30.436 1 1 1 C15 bmse000643 2 12 1 30.436 1 1 1 C3 bmse000643 2 12 1 30.436 1 1 1 C8 bmse000643 2 12 1 30.436 1 1 1 C11 bmse000643 2 13 1 30.404 1 1 1 C5 bmse000643 2 13 1 30.404 1 1 1 C6 bmse000643 2 13 1 30.404 1 1 1 C4 bmse000643 2 13 1 30.404 1 1 1 C13 bmse000643 2 13 1 30.404 1 1 1 C14 bmse000643 2 13 1 30.404 1 1 1 C7 bmse000643 2 13 1 30.404 1 1 1 C12 bmse000643 2 13 1 30.404 1 1 1 C15 bmse000643 2 13 1 30.404 1 1 1 C3 bmse000643 2 13 1 30.404 1 1 1 C8 bmse000643 2 13 1 30.404 1 1 1 C11 bmse000643 2 14 1 30.373 1 1 1 C5 bmse000643 2 14 1 30.373 1 1 1 C6 bmse000643 2 14 1 30.373 1 1 1 C4 bmse000643 2 14 1 30.373 1 1 1 C13 bmse000643 2 14 1 30.373 1 1 1 C14 bmse000643 2 14 1 30.373 1 1 1 C7 bmse000643 2 14 1 30.373 1 1 1 C12 bmse000643 2 14 1 30.373 1 1 1 C15 bmse000643 2 14 1 30.373 1 1 1 C3 bmse000643 2 14 1 30.373 1 1 1 C8 bmse000643 2 14 1 30.373 1 1 1 C11 bmse000643 2 15 1 30.190 1 1 1 C5 bmse000643 2 15 1 30.190 1 1 1 C6 bmse000643 2 15 1 30.190 1 1 1 C4 bmse000643 2 15 1 30.190 1 1 1 C13 bmse000643 2 15 1 30.190 1 1 1 C14 bmse000643 2 15 1 30.190 1 1 1 C7 bmse000643 2 15 1 30.190 1 1 1 C12 bmse000643 2 15 1 30.190 1 1 1 C15 bmse000643 2 15 1 30.190 1 1 1 C3 bmse000643 2 15 1 30.190 1 1 1 C8 bmse000643 2 15 1 30.190 1 1 1 C11 bmse000643 2 16 1 26.250 1 1 1 C16 bmse000643 2 17 1 23.908 1 1 1 C2 bmse000643 2 18 1 14.624 1 1 1 C1 bmse000643 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000643 2 2 bmse000643 2 3 bmse000643 2 4 bmse000643 2 5 bmse000643 2 6 bmse000643 2 7 bmse000643 2 8 bmse000643 2 9 bmse000643 2 10 bmse000643 2 11 bmse000643 2 12 bmse000643 2 13 bmse000643 2 14 bmse000643 2 15 bmse000643 2 16 bmse000643 2 17 bmse000643 2 18 bmse000643 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 4.727 Height bmse000643 2 2 19.950 Height bmse000643 2 3 20.310 Height bmse000643 2 4 17.891 Height bmse000643 2 5 22.389 Height bmse000643 2 6 21.024 Height bmse000643 2 7 18.190 Height bmse000643 2 8 20.454 Height bmse000643 2 9 21.950 Height bmse000643 2 10 22.865 Height bmse000643 2 11 21.033 Height bmse000643 2 12 23.108 Height bmse000643 2 13 24.316 Height bmse000643 2 14 20.443 Height bmse000643 2 15 22.314 Height bmse000643 2 16 22.020 Height bmse000643 2 17 15.143 Height bmse000643 2 18 11.201 Height bmse000643 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 1 177.845 bmse000643 2 2 1 131.740 bmse000643 2 3 1 131.638 bmse000643 2 4 1 35.129 bmse000643 2 5 1 33.815 bmse000643 2 6 1 33.774 bmse000643 2 7 1 33.255 bmse000643 2 8 1 30.955 bmse000643 2 9 1 30.890 bmse000643 2 10 1 30.781 bmse000643 2 11 1 30.666 bmse000643 2 12 1 30.463 bmse000643 2 13 1 30.429 bmse000643 2 14 1 30.391 bmse000643 2 15 1 30.211 bmse000643 2 16 1 26.277 bmse000643 2 17 1 23.934 bmse000643 2 18 1 14.643 bmse000643 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 bmse000643 _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' 24038.4615384615 bmse000643 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 bmse000643 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000643 3 2 bmse000643 3 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 1 131.724 s bmse000643 3 2 1 131.622 s bmse000643 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_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 1 131.724 1 1 1 C9 bmse000643 3 1 1 131.724 1 1 1 C10 bmse000643 3 2 1 131.622 1 1 1 C9 bmse000643 3 2 1 131.622 1 1 1 C10 bmse000643 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 bmse000643 _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' 24038.4615384615 bmse000643 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 bmse000643 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000643 4 2 bmse000643 4 3 bmse000643 4 4 bmse000643 4 5 bmse000643 4 6 bmse000643 4 7 bmse000643 4 8 bmse000643 4 9 bmse000643 4 10 bmse000643 4 11 bmse000643 4 12 bmse000643 4 13 bmse000643 4 14 bmse000643 4 15 bmse000643 4 16 bmse000643 4 17 bmse000643 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 131.724 positive s bmse000643 4 2 1 131.622 positive s bmse000643 4 3 1 35.107 negative s bmse000643 4 4 1 33.792 negative s bmse000643 4 5 1 33.757 negative s bmse000643 4 6 1 33.229 negative s bmse000643 4 7 1 30.934 negative s bmse000643 4 8 1 30.865 negative s bmse000643 4 9 1 30.756 negative s bmse000643 4 10 1 30.641 negative s bmse000643 4 11 1 30.437 negative s bmse000643 4 12 1 30.405 negative s bmse000643 4 13 1 30.374 negative s bmse000643 4 14 1 30.191 negative s bmse000643 4 15 1 26.251 negative s bmse000643 4 16 1 23.909 negative s bmse000643 4 17 1 14.625 positive s bmse000643 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_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 1 131.724 1 1 1 C9 bmse000643 4 1 1 131.724 1 1 1 C10 bmse000643 4 2 1 131.622 1 1 1 C9 bmse000643 4 2 1 131.622 1 1 1 C10 bmse000643 4 3 1 35.107 1 1 1 C17 bmse000643 4 4 1 33.792 1 1 1 C5 bmse000643 4 4 1 33.792 1 1 1 C6 bmse000643 4 4 1 33.792 1 1 1 C4 bmse000643 4 4 1 33.792 1 1 1 C13 bmse000643 4 4 1 33.792 1 1 1 C14 bmse000643 4 4 1 33.792 1 1 1 C7 bmse000643 4 4 1 33.792 1 1 1 C12 bmse000643 4 4 1 33.792 1 1 1 C15 bmse000643 4 4 1 33.792 1 1 1 C3 bmse000643 4 4 1 33.792 1 1 1 C8 bmse000643 4 4 1 33.792 1 1 1 C11 bmse000643 4 5 1 33.757 1 1 1 C5 bmse000643 4 5 1 33.757 1 1 1 C6 bmse000643 4 5 1 33.757 1 1 1 C4 bmse000643 4 5 1 33.757 1 1 1 C13 bmse000643 4 5 1 33.757 1 1 1 C14 bmse000643 4 5 1 33.757 1 1 1 C7 bmse000643 4 5 1 33.757 1 1 1 C12 bmse000643 4 5 1 33.757 1 1 1 C15 bmse000643 4 5 1 33.757 1 1 1 C3 bmse000643 4 5 1 33.757 1 1 1 C8 bmse000643 4 5 1 33.757 1 1 1 C11 bmse000643 4 6 1 33.229 1 1 1 C5 bmse000643 4 6 1 33.229 1 1 1 C6 bmse000643 4 6 1 33.229 1 1 1 C4 bmse000643 4 6 1 33.229 1 1 1 C13 bmse000643 4 6 1 33.229 1 1 1 C14 bmse000643 4 6 1 33.229 1 1 1 C7 bmse000643 4 6 1 33.229 1 1 1 C12 bmse000643 4 6 1 33.229 1 1 1 C15 bmse000643 4 6 1 33.229 1 1 1 C3 bmse000643 4 6 1 33.229 1 1 1 C8 bmse000643 4 6 1 33.229 1 1 1 C11 bmse000643 4 7 1 30.934 1 1 1 C5 bmse000643 4 7 1 30.934 1 1 1 C6 bmse000643 4 7 1 30.934 1 1 1 C4 bmse000643 4 7 1 30.934 1 1 1 C13 bmse000643 4 7 1 30.934 1 1 1 C14 bmse000643 4 7 1 30.934 1 1 1 C7 bmse000643 4 7 1 30.934 1 1 1 C12 bmse000643 4 7 1 30.934 1 1 1 C15 bmse000643 4 7 1 30.934 1 1 1 C3 bmse000643 4 7 1 30.934 1 1 1 C8 bmse000643 4 7 1 30.934 1 1 1 C11 bmse000643 4 8 1 30.865 1 1 1 C5 bmse000643 4 8 1 30.865 1 1 1 C6 bmse000643 4 8 1 30.865 1 1 1 C4 bmse000643 4 8 1 30.865 1 1 1 C13 bmse000643 4 8 1 30.865 1 1 1 C14 bmse000643 4 8 1 30.865 1 1 1 C7 bmse000643 4 8 1 30.865 1 1 1 C12 bmse000643 4 8 1 30.865 1 1 1 C15 bmse000643 4 8 1 30.865 1 1 1 C3 bmse000643 4 8 1 30.865 1 1 1 C8 bmse000643 4 8 1 30.865 1 1 1 C11 bmse000643 4 9 1 30.756 1 1 1 C5 bmse000643 4 9 1 30.756 1 1 1 C6 bmse000643 4 9 1 30.756 1 1 1 C4 bmse000643 4 9 1 30.756 1 1 1 C13 bmse000643 4 9 1 30.756 1 1 1 C14 bmse000643 4 9 1 30.756 1 1 1 C7 bmse000643 4 9 1 30.756 1 1 1 C12 bmse000643 4 9 1 30.756 1 1 1 C15 bmse000643 4 9 1 30.756 1 1 1 C3 bmse000643 4 9 1 30.756 1 1 1 C8 bmse000643 4 9 1 30.756 1 1 1 C11 bmse000643 4 10 1 30.641 1 1 1 C5 bmse000643 4 10 1 30.641 1 1 1 C6 bmse000643 4 10 1 30.641 1 1 1 C4 bmse000643 4 10 1 30.641 1 1 1 C13 bmse000643 4 10 1 30.641 1 1 1 C14 bmse000643 4 10 1 30.641 1 1 1 C7 bmse000643 4 10 1 30.641 1 1 1 C12 bmse000643 4 10 1 30.641 1 1 1 C15 bmse000643 4 10 1 30.641 1 1 1 C3 bmse000643 4 10 1 30.641 1 1 1 C8 bmse000643 4 10 1 30.641 1 1 1 C11 bmse000643 4 11 1 30.437 1 1 1 C5 bmse000643 4 11 1 30.437 1 1 1 C6 bmse000643 4 11 1 30.437 1 1 1 C4 bmse000643 4 11 1 30.437 1 1 1 C13 bmse000643 4 11 1 30.437 1 1 1 C14 bmse000643 4 11 1 30.437 1 1 1 C7 bmse000643 4 11 1 30.437 1 1 1 C12 bmse000643 4 11 1 30.437 1 1 1 C15 bmse000643 4 11 1 30.437 1 1 1 C3 bmse000643 4 11 1 30.437 1 1 1 C8 bmse000643 4 11 1 30.437 1 1 1 C11 bmse000643 4 12 1 30.405 1 1 1 C5 bmse000643 4 12 1 30.405 1 1 1 C6 bmse000643 4 12 1 30.405 1 1 1 C4 bmse000643 4 12 1 30.405 1 1 1 C13 bmse000643 4 12 1 30.405 1 1 1 C14 bmse000643 4 12 1 30.405 1 1 1 C7 bmse000643 4 12 1 30.405 1 1 1 C12 bmse000643 4 12 1 30.405 1 1 1 C15 bmse000643 4 12 1 30.405 1 1 1 C3 bmse000643 4 12 1 30.405 1 1 1 C8 bmse000643 4 12 1 30.405 1 1 1 C11 bmse000643 4 13 1 30.374 1 1 1 C5 bmse000643 4 13 1 30.374 1 1 1 C6 bmse000643 4 13 1 30.374 1 1 1 C4 bmse000643 4 13 1 30.374 1 1 1 C13 bmse000643 4 13 1 30.374 1 1 1 C14 bmse000643 4 13 1 30.374 1 1 1 C7 bmse000643 4 13 1 30.374 1 1 1 C12 bmse000643 4 13 1 30.374 1 1 1 C15 bmse000643 4 13 1 30.374 1 1 1 C3 bmse000643 4 13 1 30.374 1 1 1 C8 bmse000643 4 13 1 30.374 1 1 1 C11 bmse000643 4 14 1 30.191 1 1 1 C5 bmse000643 4 14 1 30.191 1 1 1 C6 bmse000643 4 14 1 30.191 1 1 1 C4 bmse000643 4 14 1 30.191 1 1 1 C13 bmse000643 4 14 1 30.191 1 1 1 C14 bmse000643 4 14 1 30.191 1 1 1 C7 bmse000643 4 14 1 30.191 1 1 1 C12 bmse000643 4 14 1 30.191 1 1 1 C15 bmse000643 4 14 1 30.191 1 1 1 C3 bmse000643 4 14 1 30.191 1 1 1 C8 bmse000643 4 14 1 30.191 1 1 1 C11 bmse000643 4 15 1 26.251 1 1 1 C16 bmse000643 4 16 1 23.909 1 1 1 C2 bmse000643 4 17 1 14.625 1 1 1 C1 bmse000643 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000643 _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' 4807.69230769231 bmse000643 5 2 C 13 'Full C' 17961.383026493 bmse000643 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 bmse000643 5 3 $software_3 bmse000643 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000643 5 2 bmse000643 5 3 bmse000643 5 4 bmse000643 5 5 bmse000643 5 6 bmse000643 5 7 bmse000643 5 8 bmse000643 5 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 5.381 bmse000643 5 1 2 131.672 bmse000643 5 2 1 2.266 bmse000643 5 2 2 35.159 bmse000643 5 3 1 1.975 bmse000643 5 3 2 33.935 bmse000643 5 4 1 1.287 bmse000643 5 4 2 33.256 bmse000643 5 5 1 1.316 bmse000643 5 5 2 30.537 bmse000643 5 6 1 1.589 bmse000643 5 6 2 26.324 bmse000643 5 7 1 1.305 bmse000643 5 7 2 24.013 bmse000643 5 8 1 0.897 bmse000643 5 8 2 14.771 bmse000643 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_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 5.381 1 1 1 H38 ? bmse000643 5 1 1 5.381 1 1 1 H39 ? bmse000643 5 1 2 131.672 1 1 1 C9 ? bmse000643 5 1 2 131.672 1 1 1 C10 ? bmse000643 5 2 1 2.266 1 1 1 H52 ? bmse000643 5 2 1 2.266 1 1 1 H53 ? bmse000643 5 2 2 35.159 1 1 1 C17 'Long range coupling with peak(s) to c14' bmse000643 5 3 1 1.975 1 1 1 H30 ? bmse000643 5 3 1 1.975 1 1 1 H31 ? bmse000643 5 3 1 1.975 1 1 1 H32 ? bmse000643 5 3 1 1.975 1 1 1 H33 ? bmse000643 5 3 1 1.975 1 1 1 H28 ? bmse000643 5 3 1 1.975 1 1 1 H29 ? bmse000643 5 3 1 1.975 1 1 1 H44 ? bmse000643 5 3 1 1.975 1 1 1 H45 ? bmse000643 5 3 1 1.975 1 1 1 H46 ? bmse000643 5 3 1 1.975 1 1 1 H47 ? bmse000643 5 3 1 1.975 1 1 1 H34 ? bmse000643 5 3 1 1.975 1 1 1 H35 ? bmse000643 5 3 1 1.975 1 1 1 H42 ? bmse000643 5 3 1 1.975 1 1 1 H43 ? bmse000643 5 3 1 1.975 1 1 1 H48 ? bmse000643 5 3 1 1.975 1 1 1 H49 ? bmse000643 5 3 1 1.975 1 1 1 H26 ? bmse000643 5 3 1 1.975 1 1 1 H27 ? bmse000643 5 3 1 1.975 1 1 1 H36 ? bmse000643 5 3 1 1.975 1 1 1 H37 ? bmse000643 5 3 1 1.975 1 1 1 H40 ? bmse000643 5 3 1 1.975 1 1 1 H41 ? bmse000643 5 3 1 1.975 1 1 1 H24 ? bmse000643 5 3 1 1.975 1 1 1 H25 ? bmse000643 5 3 2 33.935 1 1 1 C5 ? bmse000643 5 3 2 33.935 1 1 1 C6 ? bmse000643 5 3 2 33.935 1 1 1 C4 ? bmse000643 5 3 2 33.935 1 1 1 C13 ? bmse000643 5 3 2 33.935 1 1 1 C14 ? bmse000643 5 3 2 33.935 1 1 1 C7 ? bmse000643 5 3 2 33.935 1 1 1 C12 ? bmse000643 5 3 2 33.935 1 1 1 C15 ? bmse000643 5 3 2 33.935 1 1 1 C3 ? bmse000643 5 3 2 33.935 1 1 1 C8 ? bmse000643 5 3 2 33.935 1 1 1 C11 ? bmse000643 5 4 1 1.287 1 1 1 H30 ? bmse000643 5 4 1 1.287 1 1 1 H31 ? bmse000643 5 4 1 1.287 1 1 1 H32 ? bmse000643 5 4 1 1.287 1 1 1 H33 ? bmse000643 5 4 1 1.287 1 1 1 H28 ? bmse000643 5 4 1 1.287 1 1 1 H29 ? bmse000643 5 4 1 1.287 1 1 1 H44 ? bmse000643 5 4 1 1.287 1 1 1 H45 ? bmse000643 5 4 1 1.287 1 1 1 H46 ? bmse000643 5 4 1 1.287 1 1 1 H47 ? bmse000643 5 4 1 1.287 1 1 1 H34 ? bmse000643 5 4 1 1.287 1 1 1 H35 ? bmse000643 5 4 1 1.287 1 1 1 H42 ? bmse000643 5 4 1 1.287 1 1 1 H43 ? bmse000643 5 4 1 1.287 1 1 1 H48 ? bmse000643 5 4 1 1.287 1 1 1 H49 ? bmse000643 5 4 1 1.287 1 1 1 H26 ? bmse000643 5 4 1 1.287 1 1 1 H27 ? bmse000643 5 4 1 1.287 1 1 1 H36 ? bmse000643 5 4 1 1.287 1 1 1 H37 ? bmse000643 5 4 1 1.287 1 1 1 H40 ? bmse000643 5 4 1 1.287 1 1 1 H41 ? bmse000643 5 4 1 1.287 1 1 1 H24 ? bmse000643 5 4 1 1.287 1 1 1 H25 ? bmse000643 5 4 2 33.256 1 1 1 C5 ? bmse000643 5 4 2 33.256 1 1 1 C6 ? bmse000643 5 4 2 33.256 1 1 1 C4 ? bmse000643 5 4 2 33.256 1 1 1 C13 ? bmse000643 5 4 2 33.256 1 1 1 C14 ? bmse000643 5 4 2 33.256 1 1 1 C7 ? bmse000643 5 4 2 33.256 1 1 1 C12 ? bmse000643 5 4 2 33.256 1 1 1 C15 ? bmse000643 5 4 2 33.256 1 1 1 C3 ? bmse000643 5 4 2 33.256 1 1 1 C8 ? bmse000643 5 4 2 33.256 1 1 1 C11 ? bmse000643 5 5 1 1.316 1 1 1 H30 ? bmse000643 5 5 1 1.316 1 1 1 H31 ? bmse000643 5 5 1 1.316 1 1 1 H32 ? bmse000643 5 5 1 1.316 1 1 1 H33 ? bmse000643 5 5 1 1.316 1 1 1 H28 ? bmse000643 5 5 1 1.316 1 1 1 H29 ? bmse000643 5 5 1 1.316 1 1 1 H44 ? bmse000643 5 5 1 1.316 1 1 1 H45 ? bmse000643 5 5 1 1.316 1 1 1 H46 ? bmse000643 5 5 1 1.316 1 1 1 H47 ? bmse000643 5 5 1 1.316 1 1 1 H34 ? bmse000643 5 5 1 1.316 1 1 1 H35 ? bmse000643 5 5 1 1.316 1 1 1 H42 ? bmse000643 5 5 1 1.316 1 1 1 H43 ? bmse000643 5 5 1 1.316 1 1 1 H48 ? bmse000643 5 5 1 1.316 1 1 1 H49 ? bmse000643 5 5 1 1.316 1 1 1 H26 ? bmse000643 5 5 1 1.316 1 1 1 H27 ? bmse000643 5 5 1 1.316 1 1 1 H36 ? bmse000643 5 5 1 1.316 1 1 1 H37 ? bmse000643 5 5 1 1.316 1 1 1 H40 ? bmse000643 5 5 1 1.316 1 1 1 H41 ? bmse000643 5 5 1 1.316 1 1 1 H24 ? bmse000643 5 5 1 1.316 1 1 1 H25 ? bmse000643 5 5 2 30.537 1 1 1 C5 ? bmse000643 5 5 2 30.537 1 1 1 C6 ? bmse000643 5 5 2 30.537 1 1 1 C4 ? bmse000643 5 5 2 30.537 1 1 1 C13 ? bmse000643 5 5 2 30.537 1 1 1 C14 ? bmse000643 5 5 2 30.537 1 1 1 C7 ? bmse000643 5 5 2 30.537 1 1 1 C12 ? bmse000643 5 5 2 30.537 1 1 1 C15 ? bmse000643 5 5 2 30.537 1 1 1 C3 ? bmse000643 5 5 2 30.537 1 1 1 C8 ? bmse000643 5 5 2 30.537 1 1 1 C11 ? bmse000643 5 6 1 1.589 1 1 1 H50 ? bmse000643 5 6 1 1.589 1 1 1 H51 ? bmse000643 5 6 2 26.324 1 1 1 C16 ? bmse000643 5 7 1 1.305 1 1 1 H24 ? bmse000643 5 7 1 1.305 1 1 1 H25 ? bmse000643 5 7 2 24.013 1 1 1 C2 ? bmse000643 5 8 1 0.897 1 1 1 H21 ? bmse000643 5 8 1 0.897 1 1 1 H22 ? bmse000643 5 8 1 0.897 1 1 1 H23 ? bmse000643 5 8 2 14.771 1 1 1 C1 'Long range coupling with peak(s) to c15' bmse000643 5 stop_ save_