data_bmse000525 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000525 _Entry.Title jasmonic _Entry.Version_type update _Entry.Submission_date 2008-09-24 _Entry.Accession_date 2008-09-24 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-09-24 _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/BMSE000525 _Entry.BMRB_internal_directory_name jasmonic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000525 2 Mark Anderson E. bmse000525 3 John Markley L. bmse000525 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 bmse000525 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000525 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 12 bmse000525 '1H chemical shifts' 17 bmse000525 '1H chemical shifts' 17 bmse000525 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 . . 2008-09-24 2008-09-24 original BMRB 'Original spectra from MMC' bmse000525 2 . . 2008-10-21 2008-09-24 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000525 3 . . 2008-10-21 2008-09-24 update BMRB 'Added assembly and entity information' bmse000525 4 . . 2008-10-28 2008-09-24 update BMRB 'added image and structure file paths' bmse000525 5 . . 2008-11-03 2008-09-24 update BMRB 'Altered tag names due to dictionary update' bmse000525 6 . . 2008-12-23 2008-09-24 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000525 7 . . 2009-06-05 2008-09-24 update Author 'Updated data with new 13C reference' bmse000525 8 . . 2009-06-18 2008-09-24 update Author 'removed previous assignments,' bmse000525 9 . . 2009-06-18 2008-09-24 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000525 10 . . 2009-07-20 2008-09-24 update BMRB 'Updated the InChI string to match PubChem' bmse000525 11 . . 2010-02-18 2008-09-24 update Author 'updated peak lists and data because of new referencing' bmse000525 12 . . 2010-11-11 2008-09-24 update BMRB 'Reset sweep widths to those found in parameter files' bmse000525 13 . . 2010-11-11 2008-09-24 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000525 14 . . 2011-03-04 2008-09-24 update BMRB 'Fixed peak list ID issue' bmse000525 15 . . 2011-04-04 2008-09-24 update BMRB 'Added Provenance tag to chem_comp' bmse000525 16 . . 2011-04-11 2008-09-24 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000525 17 . . 2011-09-09 2008-09-24 update BMRB 'Brought up to date with latest Dictionary' bmse000525 18 . . 2011-09-21 2008-09-24 update BMRB 'Standardized Experiment_file data paths' bmse000525 19 . . 2011-09-21 2008-09-24 update BMRB 'Added base dir to data file path' bmse000525 20 . . 2011-12-14 2008-09-24 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000525 21 . . 2012-09-13 2008-09-24 update BMRB 'Added PubChem SID 85165306 to database loop' bmse000525 22 . . 2012-10-17 2008-09-24 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000525 23 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000525 24 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000525 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000525 _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. bmse000525 1 2 T. Barrett T. ? bmse000525 1 3 D. Benson D. A. bmse000525 1 4 S. Bryant S. H. bmse000525 1 5 K. Canese K. ? bmse000525 1 6 V. Chetvenin V. ? bmse000525 1 7 D. Church D. M. bmse000525 1 8 M. DiCuccio M. ? bmse000525 1 9 R. Edgar R. ? bmse000525 1 10 S. Federhen S. ? bmse000525 1 11 L. Geer L. Y. bmse000525 1 12 W. Helmberg W. ? bmse000525 1 13 Y. Kapustin Y. ? bmse000525 1 14 D. Kenton D. L. bmse000525 1 15 O. Khovayko O. ? bmse000525 1 16 D. Lipman D. J. bmse000525 1 17 T. Madden T. L. bmse000525 1 18 D. Maglott D. R. bmse000525 1 19 J. Ostell J. ? bmse000525 1 20 K. Pruitt K. D. bmse000525 1 21 G. Schuler G. D. bmse000525 1 22 L. Schriml L. M. bmse000525 1 23 E. Sequeira E. ? bmse000525 1 24 S. Sherry S. T. bmse000525 1 25 K. Sirotkin K. ? bmse000525 1 26 A. Souvorov A. ? bmse000525 1 27 G. Starchenko G. ? bmse000525 1 28 T. Suzek T. O. bmse000525 1 29 R. Tatusov R. ? bmse000525 1 30 T. Tatusova T. A. bmse000525 1 31 L. Bagner L. ? bmse000525 1 32 E. Yaschenko E. ? bmse000525 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000525 _Assembly.ID 1 _Assembly.Name 'jasmonic 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 jasmonic-acid 1 $jasmonic-acid yes native no no bmse000525 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_jasmonic-acid _Entity.Sf_category entity _Entity.Sf_framecode jasmonic-acid _Entity.Entry_ID bmse000525 _Entity.ID 1 _Entity.Name jasmonic-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 bmse000525 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 bmse000525 _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 $jasmonic-acid n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000525 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 bmse000525 _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 $jasmonic-acid 'chemical synthesis' bmse000525 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 bmse000525 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'jasmonic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000525 _Chem_comp.InChI_code InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C12 H18 O3' _Chem_comp.Formula_weight 210.26952 _Chem_comp.Formula_mono_iso_wt_nat 210.1255944441 _Chem_comp.Formula_mono_iso_wt_13C 222.1658524977 _Chem_comp.Formula_mono_iso_wt_15N 210.1255944441 _Chem_comp.Formula_mono_iso_wt_13C_15N 222.1658524977 _Chem_comp.Image_file_name bmse000525.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000525.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 'Jasmonic acid' synonym bmse000525 1 '()-1alpha,2beta-3-Oxo-2-(cis-2-pentenyl)cyclopentaneacetic acid' synonym bmse000525 1 2-{(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl}acetate synonym bmse000525 1 '(-)-Jasmonic acid' synonym bmse000525 1 '(1R,2R)-3-oxo-2-(2Z)-2-penten-ylcyclopentanacetic acid' synonym bmse000525 1 '3-Oxo-2-(2-pentenyl)cyclopentaneacetic acid' synonym bmse000525 1 'Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-pentenyl-, (1R,2R)-' synonym bmse000525 1 Jasmonate synonym bmse000525 1 '(1R,2R)-3-oxo-2-(pent-2Z-enyl)-cyclopentaneacetic acid' synonym bmse000525 1 '{(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid' synonym bmse000525 1 '{(1R,2R)-3-Oxo-2-[(Z)pent-2-enyl]cyclopent-2-enyl}acetic acid' synonym bmse000525 1 '()-Jasmonic acid' synonym bmse000525 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/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1 ; INCHI na na bmse000525 1 InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1 INCHI ALATIS 3.003 bmse000525 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 '2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid' PUBCHEM_IUPAC_NAME bmse000525 1 '2-[(1R,2R)-3-keto-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000525 1 '2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000525 1 '2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid' PUBCHEM_IUPAC_CAS_NAME bmse000525 1 '2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]ethanoic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000525 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCC=CCC1C(CCC1=O)CC(=O)O bmse000525 1 isomeric CC\C=C/C[C@@H]1[C@H](CCC1=O)CC(=O)O bmse000525 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 O13 O 7.6751 -1.3157 1 bmse000525 1 O14 O 2.4607 -1.6759 2 bmse000525 1 O15 O 3.6197 -2.9630 3 bmse000525 1 C9 C 5.1060 -1.6248 4 bmse000525 1 C10 C 5.9150 -1.0370 5 bmse000525 1 C6 C 5.4150 -2.5758 6 bmse000525 1 C7 C 6.4150 -2.5758 7 bmse000525 1 C11 C 6.7240 -1.6248 8 bmse000525 1 C8 C 4.1550 -1.3157 9 bmse000525 1 C5 C 5.9150 -0.0370 10 bmse000525 1 C4 C 6.7811 0.4630 11 bmse000525 1 C12 C 3.4118 -1.9849 12 bmse000525 1 C3 C 6.7811 1.4630 13 bmse000525 1 C2 C 5.9150 1.9630 14 bmse000525 1 C1 C 5.9150 2.9630 15 bmse000525 1 H31 H 4.6676 -2.0632 16 bmse000525 1 H32 H 6.4674 -0.7555 17 bmse000525 1 H25 H 5.4798 -3.1924 18 bmse000525 1 H26 H 4.8086 -2.7047 19 bmse000525 1 H27 H 7.0215 -2.7047 20 bmse000525 1 H28 H 6.3502 -3.1924 21 bmse000525 1 H29 H 4.4460 -0.7683 22 bmse000525 1 H30 H 3.6664 -0.9340 23 bmse000525 1 H23 H 5.7030 0.5456 24 bmse000525 1 H24 H 5.3044 -0.1446 25 bmse000525 1 H22 H 7.3180 0.1530 26 bmse000525 1 H21 H 7.3180 1.7730 27 bmse000525 1 H19 H 5.7030 1.3804 28 bmse000525 1 H20 H 5.3044 2.0707 29 bmse000525 1 H33 H 2.0000 -2.0907 30 bmse000525 1 H18 H 5.2950 2.9630 31 bmse000525 1 H16 H 5.9150 3.5830 32 bmse000525 1 H17 H 6.5350 2.9630 33 bmse000525 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O13 O1 BMRB bmse000525 1 O14 O2 BMRB bmse000525 1 O15 O3 BMRB bmse000525 1 C9 C4 BMRB bmse000525 1 C10 C5 BMRB bmse000525 1 C6 C6 BMRB bmse000525 1 C7 C7 BMRB bmse000525 1 C11 C8 BMRB bmse000525 1 C8 C9 BMRB bmse000525 1 C5 C10 BMRB bmse000525 1 C4 C11 BMRB bmse000525 1 C12 C12 BMRB bmse000525 1 C3 C13 BMRB bmse000525 1 C2 C14 BMRB bmse000525 1 C1 C15 BMRB bmse000525 1 H31 H16 BMRB bmse000525 1 H32 H17 BMRB bmse000525 1 H25 H18 BMRB bmse000525 1 H26 H19 BMRB bmse000525 1 H27 H20 BMRB bmse000525 1 H28 H21 BMRB bmse000525 1 H29 H22 BMRB bmse000525 1 H30 H23 BMRB bmse000525 1 H23 H24 BMRB bmse000525 1 H24 H25 BMRB bmse000525 1 H22 H26 BMRB bmse000525 1 H21 H27 BMRB bmse000525 1 H19 H28 BMRB bmse000525 1 H20 H29 BMRB bmse000525 1 H33 H30 BMRB bmse000525 1 H18 H31 BMRB bmse000525 1 H16 H32 BMRB bmse000525 1 H17 H33 BMRB bmse000525 1 O13 O13 ALATIS bmse000525 1 O14 O14 ALATIS bmse000525 1 O15 O15 ALATIS bmse000525 1 C9 C9 ALATIS bmse000525 1 C10 C10 ALATIS bmse000525 1 C6 C6 ALATIS bmse000525 1 C7 C7 ALATIS bmse000525 1 C11 C11 ALATIS bmse000525 1 C8 C8 ALATIS bmse000525 1 C5 C5 ALATIS bmse000525 1 C4 C4 ALATIS bmse000525 1 C12 C12 ALATIS bmse000525 1 C3 C3 ALATIS bmse000525 1 C2 C2 ALATIS bmse000525 1 C1 C1 ALATIS bmse000525 1 H31 H31 ALATIS bmse000525 1 H32 H32 ALATIS bmse000525 1 H25 H25 ALATIS bmse000525 1 H26 H26 ALATIS bmse000525 1 H27 H27 ALATIS bmse000525 1 H28 H28 ALATIS bmse000525 1 H29 H29 ALATIS bmse000525 1 H30 H30 ALATIS bmse000525 1 H23 H23 ALATIS bmse000525 1 H24 H24 ALATIS bmse000525 1 H22 H22 ALATIS bmse000525 1 H21 H21 ALATIS bmse000525 1 H19 H19 ALATIS bmse000525 1 H20 H20 ALATIS bmse000525 1 H33 H33 ALATIS bmse000525 1 H18 H18 ALATIS bmse000525 1 H16 H16 ALATIS bmse000525 1 H17 H17 ALATIS bmse000525 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 DOUB O13 C11 bmse000525 1 2 covalent SING O14 C12 bmse000525 1 3 covalent SING O14 H33 bmse000525 1 4 covalent DOUB O15 C12 bmse000525 1 5 covalent SING C9 C10 bmse000525 1 6 covalent SING C9 C6 bmse000525 1 7 covalent SING C9 C8 bmse000525 1 8 covalent SING C9 H31 bmse000525 1 9 covalent SING C10 C11 bmse000525 1 10 covalent SING C10 C5 bmse000525 1 11 covalent SING C10 H32 bmse000525 1 12 covalent SING C6 C7 bmse000525 1 13 covalent SING C6 H25 bmse000525 1 14 covalent SING C6 H26 bmse000525 1 15 covalent SING C7 C11 bmse000525 1 16 covalent SING C7 H27 bmse000525 1 17 covalent SING C7 H28 bmse000525 1 18 covalent SING C8 C12 bmse000525 1 19 covalent SING C8 H29 bmse000525 1 20 covalent SING C8 H30 bmse000525 1 21 covalent SING C5 C4 bmse000525 1 22 covalent SING C5 H23 bmse000525 1 23 covalent SING C5 H24 bmse000525 1 24 covalent DOUB C4 C3 bmse000525 1 25 covalent SING C4 H22 bmse000525 1 26 covalent SING C3 C2 bmse000525 1 27 covalent SING C3 H21 bmse000525 1 28 covalent SING C2 C1 bmse000525 1 29 covalent SING C2 H19 bmse000525 1 30 covalent SING C2 H20 bmse000525 1 31 covalent SING C1 H18 bmse000525 1 32 covalent SING C1 H16 bmse000525 1 33 covalent SING C1 H17 bmse000525 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 85165306 sid 'jasmonic acid' 'matching entry' bmse000525 1 no PubChem 5281166 cid 'jasmonic acid' 'matching entry' bmse000525 1 no PubChem 39290070 sid 'jasmonic acid' 'matching entry' bmse000525 1 no PubChem 11113268 sid 'jasmonic acid' 'matching entry' bmse000525 1 no PubChem 10684 sid 'jasmonic acid' 'matching entry' bmse000525 1 no PubChem 8144531 sid 'jasmonic acid' 'matching entry' bmse000525 1 no PubChem 682572 sid 'jasmonic acid' 'matching entry' bmse000525 1 no PubChem 24896192 sid 'jasmonic acid' 'matching entry' bmse000525 1 no 'CAS Registry' 6894-38-8 'registry number' 'jasmonic acid' 'matching entry' bmse000525 1 no Sigma-Aldrich J2500_SIGMA ? 'jasmonic acid' 'matching entry' bmse000525 1 no ChEBI CHEBI:18292 ? 'jasmonic acid' 'matching entry' bmse000525 1 no ChemIDplus 006894388 ? 'jasmonic acid' 'matching entry' bmse000525 1 no ChemSpider 4444606 ? 'jasmonic acid' 'matching entry' bmse000525 1 no KEGG C08491 'compound ID' 'jasmonic acid' 'matching entry' bmse000525 1 no NCGC NCGC00017349-01 ? 'jasmonic acid' 'matching entry' bmse000525 1 yes MMCD cq_05177 ? 'jasmonic acid' 'matching entry' bmse000525 1 yes MDL MFCD0017441 ? 'jasmonic acid' 'matching entry' bmse000525 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 bmse000525 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000525 _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 'jasmonic acid' 'natural abundance' 1 $jasmonic-acid Solute Saturated 1 Sigma 'jasmonic acid' n/a bmse000525 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000525 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000525 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 bmse000525 _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 bmse000525 1 temperature 298 K bmse000525 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000525 _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' bmse000525 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000525 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000525 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000525 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000525 2 Processing bmse000525 2 'Data analysis' bmse000525 2 'Peak picking' bmse000525 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000525 _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' bmse000525 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000525 3 'Peak picking' bmse000525 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000525 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000525 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000525 4 'Peak picking' bmse000525 4 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 bmse000525 _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 bmse000525 _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 bmse000525 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000525 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000525 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000525 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000525 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000525 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000525 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000525 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' bmse000525 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000525 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000525 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000525 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000525 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000525 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000525 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000525 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000525 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000525 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000525 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000525 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000525 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000525 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000525 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000525 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 bmse000525 _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 bmse000525 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000525 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 bmse000525 _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 bmse000525 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000525 1 3 '1D 13C' 1 $sample_1 bmse000525 1 4 '1D DEPT90' 1 $sample_1 bmse000525 1 5 '1D DEPT135' 1 $sample_1 bmse000525 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000525 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000525 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000525 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 bmse000525 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 C9 C 13 38.000 4 C4 bmse000525 1 2 1 1 1 C10 C 13 54.119 1 C5 bmse000525 1 3 1 1 1 C6 C 13 27.439 4 C6 bmse000525 1 4 1 1 1 C7 C 13 38.976 4 C7 bmse000525 1 5 1 1 1 C11 C 13 219.262 1 C8 bmse000525 1 6 1 1 1 C8 C 13 38.000 4 C9 bmse000525 1 7 1 1 1 C5 C 13 25.727 4 C10 bmse000525 1 8 1 1 1 C4 C 13 125.053 1 C11 bmse000525 1 9 1 1 1 C12 C 13 178.425 1 C12 bmse000525 1 10 1 1 1 C3 C 13 134.512 1 C13 bmse000525 1 11 1 1 1 C2 C 13 20.854 1 C14 bmse000525 1 12 1 1 1 C1 C 13 14.353 1 C15 bmse000525 1 13 1 1 1 H31 H 1 2.365 4 H16 bmse000525 1 14 1 1 1 H32 H 1 1.927 1 H17 bmse000525 1 15 1 1 1 H25 H 1 1.532 4 H18 bmse000525 1 16 1 1 1 H26 H 1 2.365 4 H19 bmse000525 1 17 1 1 1 H27 H 1 2.365 4 H20 bmse000525 1 18 1 1 1 H28 H 1 2.101 4 H21 bmse000525 1 19 1 1 1 H29 H 1 2.784 4 H22 bmse000525 1 20 1 1 1 H30 H 1 2.365 4 H23 bmse000525 1 21 1 1 1 H23 H 1 2.365 4 H24 bmse000525 1 22 1 1 1 H24 H 1 1.532 4 H25 bmse000525 1 23 1 1 1 H22 H 1 5.263 1 H26 bmse000525 1 24 1 1 1 H21 H 1 5.471 1 H27 bmse000525 1 25 1 1 1 H19 H 1 2.101 4 H28 bmse000525 1 26 1 1 1 H20 H 1 2.101 4 H29 bmse000525 1 27 1 1 1 H18 H 1 0.963 1 H31 bmse000525 1 28 1 1 1 H16 H 1 0.963 1 H32 bmse000525 1 29 1 1 1 H17 H 1 0.963 1 H33 bmse000525 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 3 bmse000525 1 1 7 bmse000525 1 2 4 bmse000525 1 2 6 bmse000525 1 3 13 bmse000525 1 4 15 bmse000525 1 4 16 bmse000525 1 5 17 bmse000525 1 5 18 bmse000525 1 5 19 bmse000525 1 5 20 bmse000525 1 6 21 bmse000525 1 6 22 bmse000525 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 bmse000525 _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 bmse000525 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 bmse000525 1 4 $software_4 bmse000525 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000525 1 2 bmse000525 1 3 bmse000525 1 4 bmse000525 1 5 bmse000525 1 6 bmse000525 1 7 bmse000525 1 8 bmse000525 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 1 integration bmse000525 1 2 1 integration bmse000525 1 3 1 integration bmse000525 1 4 8 integration bmse000525 1 5 3 integration bmse000525 1 6 1 integration bmse000525 1 7 1 integration bmse000525 1 8 3 integration bmse000525 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 5.468 q bmse000525 1 2 1 5.260 q bmse000525 1 3 1 2.781 d bmse000525 1 4 1 2.362 m bmse000525 1 5 1 2.098 m bmse000525 1 6 1 1.924 m bmse000525 1 7 1 1.529 m bmse000525 1 8 1 0.960 t bmse000525 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 5.468 1 1 1 H21 bmse000525 1 2 1 5.260 1 1 1 H22 bmse000525 1 3 1 2.781 1 1 1 H27 bmse000525 1 3 1 2.781 1 1 1 H28 bmse000525 1 3 1 2.781 1 1 1 H29 bmse000525 1 3 1 2.781 1 1 1 H30 bmse000525 1 4 1 2.362 1 1 1 H31 bmse000525 1 4 1 2.362 1 1 1 H25 bmse000525 1 4 1 2.362 1 1 1 H26 bmse000525 1 4 1 2.362 1 1 1 H27 bmse000525 1 4 1 2.362 1 1 1 H28 bmse000525 1 4 1 2.362 1 1 1 H29 bmse000525 1 4 1 2.362 1 1 1 H30 bmse000525 1 4 1 2.362 1 1 1 H23 bmse000525 1 4 1 2.362 1 1 1 H24 bmse000525 1 5 1 2.098 1 1 1 H31 bmse000525 1 5 1 2.098 1 1 1 H27 bmse000525 1 5 1 2.098 1 1 1 H28 bmse000525 1 5 1 2.098 1 1 1 H29 bmse000525 1 5 1 2.098 1 1 1 H30 bmse000525 1 5 1 2.098 1 1 1 H19 bmse000525 1 5 1 2.098 1 1 1 H20 bmse000525 1 6 1 1.924 1 1 1 H32 bmse000525 1 7 1 1.529 1 1 1 H25 bmse000525 1 7 1 1.529 1 1 1 H26 bmse000525 1 7 1 1.529 1 1 1 H23 bmse000525 1 7 1 1.529 1 1 1 H24 bmse000525 1 8 1 0.960 1 1 1 H18 bmse000525 1 8 1 0.960 1 1 1 H16 bmse000525 1 8 1 0.960 1 1 1 H17 bmse000525 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000525 1 2 bmse000525 1 3 bmse000525 1 4 bmse000525 1 5 bmse000525 1 6 bmse000525 1 7 bmse000525 1 8 bmse000525 1 9 bmse000525 1 10 bmse000525 1 11 bmse000525 1 12 bmse000525 1 13 bmse000525 1 14 bmse000525 1 15 bmse000525 1 16 bmse000525 1 17 bmse000525 1 18 bmse000525 1 19 bmse000525 1 20 bmse000525 1 21 bmse000525 1 22 bmse000525 1 23 bmse000525 1 24 bmse000525 1 25 bmse000525 1 26 bmse000525 1 27 bmse000525 1 28 bmse000525 1 29 bmse000525 1 30 bmse000525 1 31 bmse000525 1 32 bmse000525 1 33 bmse000525 1 34 bmse000525 1 35 bmse000525 1 36 bmse000525 1 37 bmse000525 1 38 bmse000525 1 39 bmse000525 1 40 bmse000525 1 41 bmse000525 1 42 bmse000525 1 43 bmse000525 1 44 bmse000525 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 5.077 Height bmse000525 1 2 10.803 Height bmse000525 1 3 12.790 Height bmse000525 1 4 7.219 Height bmse000525 1 5 6.529 Height bmse000525 1 6 13.333 Height bmse000525 1 7 11.104 Height bmse000525 1 8 11.184 Height bmse000525 1 9 5.334 Height bmse000525 1 10 23.325 Height bmse000525 1 11 27.156 Height bmse000525 1 12 16.904 Height bmse000525 1 13 34.174 Height bmse000525 1 14 41.425 Height bmse000525 1 15 67.698 Height bmse000525 1 16 59.240 Height bmse000525 1 17 38.424 Height bmse000525 1 18 43.358 Height bmse000525 1 19 28.064 Height bmse000525 1 20 17.172 Height bmse000525 1 21 12.517 Height bmse000525 1 22 13.473 Height bmse000525 1 23 14.697 Height bmse000525 1 24 12.928 Height bmse000525 1 25 17.437 Height bmse000525 1 26 12.779 Height bmse000525 1 27 10.706 Height bmse000525 1 28 13.675 Height bmse000525 1 29 26.952 Height bmse000525 1 30 38.777 Height bmse000525 1 31 28.566 Height bmse000525 1 32 10.653 Height bmse000525 1 33 14.424 Height bmse000525 1 34 15.765 Height bmse000525 1 35 15.190 Height bmse000525 1 36 11.011 Height bmse000525 1 37 11.131 Height bmse000525 1 38 15.839 Height bmse000525 1 39 12.455 Height bmse000525 1 40 10.159 Height bmse000525 1 41 10.431 Height bmse000525 1 42 52.028 Height bmse000525 1 43 101.561 Height bmse000525 1 44 51.240 Height bmse000525 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 5.493 bmse000525 1 2 1 5.478 bmse000525 1 3 1 5.457 bmse000525 1 4 1 5.443 bmse000525 1 5 1 5.286 bmse000525 1 6 1 5.271 bmse000525 1 7 1 5.252 bmse000525 1 8 1 5.249 bmse000525 1 9 1 5.234 bmse000525 1 10 1 2.790 bmse000525 1 11 1 2.767 bmse000525 1 12 1 2.417 bmse000525 1 13 1 2.400 bmse000525 1 14 1 2.390 bmse000525 1 15 1 2.379 bmse000525 1 16 1 2.362 bmse000525 1 17 1 2.337 bmse000525 1 18 1 2.332 bmse000525 1 19 1 2.308 bmse000525 1 20 1 2.286 bmse000525 1 21 1 2.275 bmse000525 1 22 1 2.168 bmse000525 1 23 1 2.151 bmse000525 1 24 1 2.145 bmse000525 1 25 1 2.130 bmse000525 1 26 1 2.113 bmse000525 1 27 1 2.107 bmse000525 1 28 1 2.090 bmse000525 1 29 1 2.073 bmse000525 1 30 1 2.057 bmse000525 1 31 1 2.043 bmse000525 1 32 1 2.029 bmse000525 1 33 1 1.932 bmse000525 1 34 1 1.923 bmse000525 1 35 1 1.914 bmse000525 1 36 1 1.550 bmse000525 1 37 1 1.546 bmse000525 1 38 1 1.529 bmse000525 1 39 1 1.522 bmse000525 1 40 1 1.510 bmse000525 1 41 1 1.506 bmse000525 1 42 1 0.976 bmse000525 1 43 1 0.961 bmse000525 1 44 1 0.946 bmse000525 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 bmse000525 _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 bmse000525 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 bmse000525 2 4 $software_4 bmse000525 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000525 2 2 bmse000525 2 3 bmse000525 2 4 bmse000525 2 5 bmse000525 2 6 bmse000525 2 7 bmse000525 2 8 bmse000525 2 9 bmse000525 2 10 bmse000525 2 11 bmse000525 2 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 1 219.006 bmse000525 2 2 1 178.169 bmse000525 2 3 1 134.256 bmse000525 2 4 1 124.797 bmse000525 2 5 1 53.863 bmse000525 2 6 1 38.720 bmse000525 2 7 1 37.744 bmse000525 2 8 1 27.183 bmse000525 2 9 1 25.471 bmse000525 2 10 1 20.598 bmse000525 2 11 1 14.097 bmse000525 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 1 219.006 1 1 1 C11 bmse000525 2 2 1 178.169 1 1 1 C12 bmse000525 2 3 1 134.256 1 1 1 C3 bmse000525 2 4 1 124.797 1 1 1 C4 bmse000525 2 5 1 53.863 1 1 1 C10 bmse000525 2 6 1 38.720 1 1 1 C7 bmse000525 2 6 1 38.720 1 1 1 C8 bmse000525 2 7 1 37.744 1 1 1 C9 bmse000525 2 7 1 37.744 1 1 1 C7 bmse000525 2 7 1 37.744 1 1 1 C8 bmse000525 2 8 1 27.183 1 1 1 C6 bmse000525 2 8 1 27.183 1 1 1 C5 bmse000525 2 9 1 25.471 1 1 1 C6 bmse000525 2 9 1 25.471 1 1 1 C5 bmse000525 2 10 1 20.598 1 1 1 C2 bmse000525 2 11 1 14.097 1 1 1 C1 bmse000525 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000525 2 2 bmse000525 2 3 bmse000525 2 4 bmse000525 2 5 bmse000525 2 6 bmse000525 2 7 bmse000525 2 8 bmse000525 2 9 bmse000525 2 10 bmse000525 2 11 bmse000525 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 26.590 Height bmse000525 2 2 23.029 Height bmse000525 2 3 59.955 Height bmse000525 2 4 52.450 Height bmse000525 2 5 70.496 Height bmse000525 2 6 47.434 Height bmse000525 2 7 101.174 Height bmse000525 2 8 51.351 Height bmse000525 2 9 58.008 Height bmse000525 2 10 41.846 Height bmse000525 2 11 37.971 Height bmse000525 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 1 219.002 bmse000525 2 2 1 178.172 bmse000525 2 3 1 134.266 bmse000525 2 4 1 124.806 bmse000525 2 5 1 53.884 bmse000525 2 6 1 38.740 bmse000525 2 7 1 37.768 bmse000525 2 8 1 27.200 bmse000525 2 9 1 25.495 bmse000525 2 10 1 20.618 bmse000525 2 11 1 14.124 bmse000525 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 bmse000525 _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 bmse000525 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 bmse000525 3 4 $software_4 bmse000525 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000525 3 2 bmse000525 3 3 bmse000525 3 4 bmse000525 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 1 134.256 bmse000525 3 2 1 124.796 bmse000525 3 3 1 53.865 bmse000525 3 4 1 37.750 bmse000525 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 1 134.256 1 1 1 C3 bmse000525 3 2 1 124.796 1 1 1 C4 bmse000525 3 3 1 53.865 1 1 1 C10 bmse000525 3 4 1 37.750 1 1 1 C9 bmse000525 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 bmse000525 _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 bmse000525 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 bmse000525 4 4 $software_4 bmse000525 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000525 4 2 bmse000525 4 3 bmse000525 4 4 bmse000525 4 5 bmse000525 4 6 bmse000525 4 7 bmse000525 4 8 bmse000525 4 9 bmse000525 4 10 bmse000525 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 1 134.256 positive bmse000525 4 2 1 124.796 positive bmse000525 4 3 1 53.865 positive bmse000525 4 4 1 38.720 negative bmse000525 4 5 1 37.750 positive bmse000525 4 6 1 37.736 negative bmse000525 4 7 1 27.187 negative bmse000525 4 8 1 25.472 negative bmse000525 4 9 1 20.595 negative bmse000525 4 10 1 14.101 positive bmse000525 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 1 134.256 1 1 1 C3 bmse000525 4 2 1 124.796 1 1 1 C4 bmse000525 4 3 1 53.865 1 1 1 C10 bmse000525 4 4 1 38.720 1 1 1 C7 bmse000525 4 4 1 38.720 1 1 1 C8 bmse000525 4 5 1 37.750 1 1 1 C9 bmse000525 4 6 1 37.736 1 1 1 C7 bmse000525 4 6 1 37.736 1 1 1 C8 bmse000525 4 7 1 27.187 1 1 1 C6 bmse000525 4 7 1 27.187 1 1 1 C5 bmse000525 4 8 1 25.472 1 1 1 C6 bmse000525 4 8 1 25.472 1 1 1 C5 bmse000525 4 9 1 20.595 1 1 1 C2 bmse000525 4 10 1 14.101 1 1 1 C1 bmse000525 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 bmse000525 _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' 4699.24812030075 bmse000525 5 2 C 13 'Full C' 21367.5213675214 bmse000525 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 bmse000525 5 3 $software_3 bmse000525 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000525 5 2 bmse000525 5 3 bmse000525 5 4 bmse000525 5 5 bmse000525 5 6 bmse000525 5 7 bmse000525 5 8 bmse000525 5 9 bmse000525 5 10 bmse000525 5 11 bmse000525 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 5.466 bmse000525 5 1 2 134.575 bmse000525 5 2 1 5.260 bmse000525 5 2 2 125.283 bmse000525 5 3 1 1.924 bmse000525 5 3 2 54.205 bmse000525 5 4 1 2.783 bmse000525 5 4 2 38.973 bmse000525 5 5 1 2.354 bmse000525 5 5 2 38.273 bmse000525 5 6 1 2.133 bmse000525 5 6 2 38.252 bmse000525 5 7 1 2.301 bmse000525 5 7 2 27.624 bmse000525 5 8 1 1.533 bmse000525 5 8 2 27.641 bmse000525 5 9 1 2.386 bmse000525 5 9 2 25.638 bmse000525 5 10 1 2.059 bmse000525 5 10 2 21.000 bmse000525 5 11 1 0.964 bmse000525 5 11 2 14.355 bmse000525 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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.466 1 1 1 H21 bmse000525 5 1 2 134.575 1 1 1 C3 bmse000525 5 2 1 5.260 1 1 1 H22 bmse000525 5 2 2 125.283 1 1 1 C4 bmse000525 5 3 1 1.924 1 1 1 H32 bmse000525 5 3 2 54.205 1 1 1 C10 bmse000525 5 4 1 2.783 1 1 1 H27 bmse000525 5 4 1 2.783 1 1 1 H28 bmse000525 5 4 1 2.783 1 1 1 H29 bmse000525 5 4 1 2.783 1 1 1 H30 bmse000525 5 4 2 38.973 1 1 1 C7 bmse000525 5 4 2 38.973 1 1 1 C8 bmse000525 5 5 1 2.354 1 1 1 H31 bmse000525 5 5 1 2.354 1 1 1 H25 bmse000525 5 5 1 2.354 1 1 1 H26 bmse000525 5 5 1 2.354 1 1 1 H27 bmse000525 5 5 1 2.354 1 1 1 H28 bmse000525 5 5 1 2.354 1 1 1 H29 bmse000525 5 5 1 2.354 1 1 1 H30 bmse000525 5 5 1 2.354 1 1 1 H23 bmse000525 5 5 1 2.354 1 1 1 H24 bmse000525 5 5 1 2.354 1 1 1 H19 bmse000525 5 5 1 2.354 1 1 1 H20 bmse000525 5 5 2 38.273 1 1 1 C9 bmse000525 5 5 2 38.273 1 1 1 C7 bmse000525 5 5 2 38.273 1 1 1 C8 bmse000525 5 6 1 2.133 1 1 1 H31 bmse000525 5 6 1 2.133 1 1 1 H25 bmse000525 5 6 1 2.133 1 1 1 H26 bmse000525 5 6 1 2.133 1 1 1 H27 bmse000525 5 6 1 2.133 1 1 1 H28 bmse000525 5 6 1 2.133 1 1 1 H29 bmse000525 5 6 1 2.133 1 1 1 H30 bmse000525 5 6 1 2.133 1 1 1 H23 bmse000525 5 6 1 2.133 1 1 1 H24 bmse000525 5 6 1 2.133 1 1 1 H19 bmse000525 5 6 1 2.133 1 1 1 H20 bmse000525 5 6 2 38.252 1 1 1 C9 bmse000525 5 6 2 38.252 1 1 1 C7 bmse000525 5 6 2 38.252 1 1 1 C8 bmse000525 5 7 1 2.301 1 1 1 H25 bmse000525 5 7 1 2.301 1 1 1 H26 bmse000525 5 7 1 2.301 1 1 1 H23 bmse000525 5 7 1 2.301 1 1 1 H22 bmse000525 5 7 2 27.624 1 1 1 C6 bmse000525 5 7 2 27.624 1 1 1 C5 bmse000525 5 8 1 1.533 1 1 1 H25 bmse000525 5 8 1 1.533 1 1 1 H26 bmse000525 5 8 1 1.533 1 1 1 H23 bmse000525 5 8 1 1.533 1 1 1 H22 bmse000525 5 8 2 27.641 1 1 1 C6 bmse000525 5 8 2 27.641 1 1 1 C5 bmse000525 5 9 1 2.386 1 1 1 H25 bmse000525 5 9 1 2.386 1 1 1 H26 bmse000525 5 9 1 2.386 1 1 1 H23 bmse000525 5 9 1 2.386 1 1 1 H22 bmse000525 5 9 2 25.638 1 1 1 C6 bmse000525 5 9 2 25.638 1 1 1 C5 bmse000525 5 10 1 2.059 1 1 1 H31 bmse000525 5 10 1 2.059 1 1 1 H27 bmse000525 5 10 1 2.059 1 1 1 H28 bmse000525 5 10 1 2.059 1 1 1 H29 bmse000525 5 10 1 2.059 1 1 1 H30 bmse000525 5 10 1 2.059 1 1 1 H19 bmse000525 5 10 1 2.059 1 1 1 H20 bmse000525 5 10 2 21.000 1 1 1 C2 bmse000525 5 11 1 0.964 1 1 1 H18 bmse000525 5 11 1 0.964 1 1 1 H16 bmse000525 5 11 1 0.964 1 1 1 H17 bmse000525 5 11 2 14.355 1 1 1 C1 bmse000525 5 stop_ save_