data_bmse000551 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000551 _Entry.Title methyl_jasmonate _Entry.Version_type update _Entry.Submission_date 2008-12-11 _Entry.Accession_date 2008-12-11 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-12-11 _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/BMSE000551 _Entry.BMRB_internal_directory_name methyl_jasmonate loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000551 2 Olivia Banca ? bmse000551 3 Mark Anderson E. bmse000551 4 John Markley L. bmse000551 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 bmse000551 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000551 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 13 bmse000551 '1H chemical shifts' 20 bmse000551 '1H chemical shifts' 20 bmse000551 '1H chemical shifts' 20 bmse000551 '1H chemical shifts' 20 bmse000551 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 . . 2008-12-11 2008-12-11 original BMRB 'Original spectra from MMC' bmse000551 2 . . 2009-02-24 2008-12-11 update Author 'Assignments provided by students of Professor Catherine Bougault' bmse000551 3 . . 2009-06-03 2008-12-11 update Author 'Updated data with new 13C reference' bmse000551 4 . . 2009-06-04 2008-12-11 update Author 'Updated data with new 13C reference' bmse000551 5 . . 2009-06-18 2008-12-11 update Author 'removed previous assignments,' bmse000551 6 . . 2009-06-18 2008-12-11 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000551 7 . . 2009-07-17 2008-12-11 update Author 'removed previous assignments, previous spectral peaks' bmse000551 8 . . 2009-07-17 2008-12-11 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000551 9 . . 2009-07-20 2008-12-11 update BMRB 'Updated the InChI string to match PubChem' bmse000551 10 . . 2009-08-25 2008-12-11 update Author 'removed previous assignments, previous spectral peaks' bmse000551 11 . . 2009-08-25 2008-12-11 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000551 12 . . 2010-03-08 2008-12-11 update Author 'updated peak lists and data because of new referencing' bmse000551 13 . . 2010-11-12 2008-12-11 update BMRB 'Reset sweep widths to those found in parameter files' bmse000551 14 . . 2010-11-12 2008-12-11 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000551 15 . . 2011-03-04 2008-12-11 update BMRB 'Fixed peak list ID issue' bmse000551 16 . . 2011-04-04 2008-12-11 update BMRB 'Added Provenance tag to chem_comp' bmse000551 17 . . 2011-04-11 2008-12-11 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000551 18 . . 2011-09-09 2008-12-11 update BMRB 'Brought up to date with latest Dictionary' bmse000551 19 . . 2011-09-21 2008-12-11 update BMRB 'Added base dir to data file path' bmse000551 20 . . 2011-12-14 2008-12-11 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000551 21 . . 2012-09-13 2008-12-11 update BMRB 'Added PubChem SID 85165331 to database loop' bmse000551 22 . . 2012-10-17 2008-12-11 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000551 23 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000551 24 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000551 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000551 _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. bmse000551 1 2 T. Barrett T. ? bmse000551 1 3 D. Benson D. A. bmse000551 1 4 S. Bryant S. H. bmse000551 1 5 K. Canese K. ? bmse000551 1 6 V. Chetvenin V. ? bmse000551 1 7 D. Church D. M. bmse000551 1 8 M. DiCuccio M. ? bmse000551 1 9 R. Edgar R. ? bmse000551 1 10 S. Federhen S. ? bmse000551 1 11 L. Geer L. Y. bmse000551 1 12 W. Helmberg W. ? bmse000551 1 13 Y. Kapustin Y. ? bmse000551 1 14 D. Kenton D. L. bmse000551 1 15 O. Khovayko O. ? bmse000551 1 16 D. Lipman D. J. bmse000551 1 17 T. Madden T. L. bmse000551 1 18 D. Maglott D. R. bmse000551 1 19 J. Ostell J. ? bmse000551 1 20 K. Pruitt K. D. bmse000551 1 21 G. Schuler G. D. bmse000551 1 22 L. Schriml L. M. bmse000551 1 23 E. Sequeira E. ? bmse000551 1 24 S. Sherry S. T. bmse000551 1 25 K. Sirotkin K. ? bmse000551 1 26 A. Souvorov A. ? bmse000551 1 27 G. Starchenko G. ? bmse000551 1 28 T. Suzek T. O. bmse000551 1 29 R. Tatusov R. ? bmse000551 1 30 T. Tatusova T. A. bmse000551 1 31 L. Bagner L. ? bmse000551 1 32 E. Yaschenko E. ? bmse000551 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000551 _Assembly.ID 1 _Assembly.Name 'methyl jasmonate' _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 methyl-jasmonate 1 $methyl-jasmonate yes native no no bmse000551 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_methyl-jasmonate _Entity.Sf_category entity _Entity.Sf_framecode methyl-jasmonate _Entity.Entry_ID bmse000551 _Entity.ID 1 _Entity.Name methyl-jasmonate _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 bmse000551 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 bmse000551 _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 $methyl-jasmonate n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000551 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 bmse000551 _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 $methyl-jasmonate 'chemical synthesis' bmse000551 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 bmse000551 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'methyl jasmonate' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000551 _Chem_comp.InChI_code InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4+/t10-,11-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C13 H20 O3' _Chem_comp.Formula_weight 224.2961 _Chem_comp.Formula_mono_iso_wt_nat 224.1412445083 _Chem_comp.Formula_mono_iso_wt_13C 237.1848573997 _Chem_comp.Formula_mono_iso_wt_15N 224.1412445083 _Chem_comp.Formula_mono_iso_wt_13C_15N 237.1848573997 _Chem_comp.Image_file_name bmse000551.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000551.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 'Methyl 3-oxo-2-(2-pentenyl)cyclopentaneacetate' synonym bmse000551 1 'Methyl jasmonate' synonym bmse000551 1 '3-Oxo-2-(2-pentenyl)cyclopentaneacetic acid, methyl ester' synonym bmse000551 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/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3 ; INCHI na na bmse000551 1 InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4+/t10-,11-/m1/s1 INCHI ALATIS 3.003 bmse000551 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 'methyl 2-(3-oxo-2-pent-2-enylcyclopentyl)acetate' PUBCHEM_IUPAC_NAME bmse000551 1 '2-(3-keto-2-pent-2-enyl-cyclopentyl)acetic acid methyl ester' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000551 1 'methyl 2-(3-oxo-2-pent-2-enyl-cyclopentyl)acetate' PUBCHEM_IUPAC_OPENEYE_NAME bmse000551 1 '2-(3-oxo-2-pent-2-enylcyclopentyl)acetic acid methyl ester' PUBCHEM_IUPAC_CAS_NAME bmse000551 1 'methyl 2-(3-oxo-2-pent-2-enyl-cyclopentyl)ethanoate' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000551 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)OC bmse000551 1 isomeric CCC=CCC1C(CCC1=O)CC(=O)OC bmse000551 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 O14 O 7.9575 -1.3157 1 bmse000551 1 O16 O 2.7431 -1.6759 2 bmse000551 1 O15 O 3.9021 -2.9630 3 bmse000551 1 C10 C 5.3884 -1.6248 4 bmse000551 1 C11 C 6.1974 -1.0370 5 bmse000551 1 C7 C 5.6974 -2.5758 6 bmse000551 1 C8 C 6.6974 -2.5758 7 bmse000551 1 C12 C 7.0064 -1.6248 8 bmse000551 1 C9 C 4.4374 -1.3157 9 bmse000551 1 C6 C 6.1974 -0.0370 10 bmse000551 1 C5 C 7.0635 0.4630 11 bmse000551 1 C13 C 3.6942 -1.9849 12 bmse000551 1 C4 C 7.0635 1.4630 13 bmse000551 1 C3 C 7.9295 1.9630 14 bmse000551 1 C2 C 2.0000 -2.3450 15 bmse000551 1 C1 C 7.9295 2.9630 16 bmse000551 1 H35 H 4.9500 -2.0632 17 bmse000551 1 H36 H 6.7498 -0.7555 18 bmse000551 1 H29 H 5.0910 -2.7047 19 bmse000551 1 H30 H 5.7622 -3.1924 20 bmse000551 1 H31 H 6.6326 -3.1924 21 bmse000551 1 H32 H 7.3039 -2.7047 22 bmse000551 1 H33 H 4.7284 -0.7683 23 bmse000551 1 H34 H 3.9488 -0.9340 24 bmse000551 1 H27 H 5.9854 0.5456 25 bmse000551 1 H28 H 5.5868 -0.1446 26 bmse000551 1 H26 H 7.6004 0.1530 27 bmse000551 1 H25 H 6.5265 1.7730 28 bmse000551 1 H23 H 8.1415 1.3804 29 bmse000551 1 H24 H 8.5401 2.0707 30 bmse000551 1 H18 H 8.5495 2.9630 31 bmse000551 1 H17 H 7.9295 3.5830 32 bmse000551 1 H19 H 7.3095 2.9630 33 bmse000551 1 H20 H 1.5851 -1.8842 34 bmse000551 1 H22 H 1.5393 -2.7599 35 bmse000551 1 H21 H 2.4149 -2.8057 36 bmse000551 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O14 O1 BMRB bmse000551 1 O16 O2 BMRB bmse000551 1 O15 O3 BMRB bmse000551 1 C10 C4 BMRB bmse000551 1 C11 C5 BMRB bmse000551 1 C7 C6 BMRB bmse000551 1 C8 C7 BMRB bmse000551 1 C12 C8 BMRB bmse000551 1 C9 C9 BMRB bmse000551 1 C6 C10 BMRB bmse000551 1 C5 C11 BMRB bmse000551 1 C13 C12 BMRB bmse000551 1 C4 C13 BMRB bmse000551 1 C3 C14 BMRB bmse000551 1 C2 C15 BMRB bmse000551 1 C1 C16 BMRB bmse000551 1 H35 H17 BMRB bmse000551 1 H36 H18 BMRB bmse000551 1 H29 H19 BMRB bmse000551 1 H30 H20 BMRB bmse000551 1 H31 H21 BMRB bmse000551 1 H32 H22 BMRB bmse000551 1 H33 H23 BMRB bmse000551 1 H34 H24 BMRB bmse000551 1 H27 H25 BMRB bmse000551 1 H28 H26 BMRB bmse000551 1 H26 H27 BMRB bmse000551 1 H25 H28 BMRB bmse000551 1 H23 H29 BMRB bmse000551 1 H24 H30 BMRB bmse000551 1 H18 H31 BMRB bmse000551 1 H17 H32 BMRB bmse000551 1 H19 H33 BMRB bmse000551 1 H20 H34 BMRB bmse000551 1 H22 H35 BMRB bmse000551 1 H21 H36 BMRB bmse000551 1 O14 O14 ALATIS bmse000551 1 O16 O16 ALATIS bmse000551 1 O15 O15 ALATIS bmse000551 1 C10 C10 ALATIS bmse000551 1 C11 C11 ALATIS bmse000551 1 C7 C7 ALATIS bmse000551 1 C8 C8 ALATIS bmse000551 1 C12 C12 ALATIS bmse000551 1 C9 C9 ALATIS bmse000551 1 C6 C6 ALATIS bmse000551 1 C5 C5 ALATIS bmse000551 1 C13 C13 ALATIS bmse000551 1 C4 C4 ALATIS bmse000551 1 C3 C3 ALATIS bmse000551 1 C2 C2 ALATIS bmse000551 1 C1 C1 ALATIS bmse000551 1 H35 H35 ALATIS bmse000551 1 H36 H36 ALATIS bmse000551 1 H29 H29 ALATIS bmse000551 1 H30 H30 ALATIS bmse000551 1 H31 H31 ALATIS bmse000551 1 H32 H32 ALATIS bmse000551 1 H33 H33 ALATIS bmse000551 1 H34 H34 ALATIS bmse000551 1 H27 H27 ALATIS bmse000551 1 H28 H28 ALATIS bmse000551 1 H26 H26 ALATIS bmse000551 1 H25 H25 ALATIS bmse000551 1 H23 H23 ALATIS bmse000551 1 H24 H24 ALATIS bmse000551 1 H18 H18 ALATIS bmse000551 1 H17 H17 ALATIS bmse000551 1 H19 H19 ALATIS bmse000551 1 H20 H20 ALATIS bmse000551 1 H22 H22 ALATIS bmse000551 1 H21 H21 ALATIS bmse000551 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 O14 C12 bmse000551 1 2 covalent SING O16 C13 bmse000551 1 3 covalent SING O16 C2 bmse000551 1 4 covalent DOUB O15 C13 bmse000551 1 5 covalent SING C10 C11 bmse000551 1 6 covalent SING C10 C7 bmse000551 1 7 covalent SING C10 C9 bmse000551 1 8 covalent SING C10 H35 bmse000551 1 9 covalent SING C11 C12 bmse000551 1 10 covalent SING C11 C6 bmse000551 1 11 covalent SING C11 H36 bmse000551 1 12 covalent SING C7 C8 bmse000551 1 13 covalent SING C7 H29 bmse000551 1 14 covalent SING C7 H30 bmse000551 1 15 covalent SING C8 C12 bmse000551 1 16 covalent SING C8 H31 bmse000551 1 17 covalent SING C8 H32 bmse000551 1 18 covalent SING C9 C13 bmse000551 1 19 covalent SING C9 H33 bmse000551 1 20 covalent SING C9 H34 bmse000551 1 21 covalent SING C6 C5 bmse000551 1 22 covalent SING C6 H27 bmse000551 1 23 covalent SING C6 H28 bmse000551 1 24 covalent DOUB C5 C4 bmse000551 1 25 covalent SING C5 H26 bmse000551 1 26 covalent SING C4 C3 bmse000551 1 27 covalent SING C4 H25 bmse000551 1 28 covalent SING C3 C1 bmse000551 1 29 covalent SING C3 H23 bmse000551 1 30 covalent SING C3 H24 bmse000551 1 31 covalent SING C2 H20 bmse000551 1 32 covalent SING C2 H22 bmse000551 1 33 covalent SING C2 H21 bmse000551 1 34 covalent SING C1 H18 bmse000551 1 35 covalent SING C1 H17 bmse000551 1 36 covalent SING C1 H19 bmse000551 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 85165331 sid 'methyl jasmonate' 'matching entry' bmse000551 1 no PubChem 62388 cid 'methyl jasmonate' 'matching entry' bmse000551 1 no PubChem 24864478 sid 'methyl jasmonate' 'matching entry' bmse000551 1 no PubChem 4551186 sid 'methyl jasmonate' 'matching entry' bmse000551 1 no PubChem 43119511 sid 'methyl jasmonate' 'matching entry' bmse000551 1 no Sigma-Aldrich 392707_ALDRICH ? 'methyl jasmonate' 'matching entry' bmse000551 1 no ChemSpider 56176 ? 'methyl jasmonate' 'matching entry' bmse000551 1 no ChemDB 4259934 ? 'methyl jasmonate' 'matching entry' bmse000551 1 yes MMCD cq_08134 ? 'methyl jasmonate' 'matching entry' bmse000551 1 yes MDL MFCD00151382 ? 'methyl jasmonate' 'matching entry' bmse000551 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 bmse000551 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000551 _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 'methyl jasmonate' 'natural abundance' 1 $methyl-jasmonate Solute Saturated 1 Sigma 'methyl jasmonate' n/a bmse000551 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000551 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000551 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 bmse000551 _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 bmse000551 1 temperature 298 K bmse000551 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000551 _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' bmse000551 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000551 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000551 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000551 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000551 2 Processing bmse000551 2 'Data analysis' bmse000551 2 'Peak picking' bmse000551 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000551 _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' bmse000551 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000551 3 'Peak picking' bmse000551 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000551 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000551 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000551 4 'Peak picking' bmse000551 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 bmse000551 _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 bmse000551 _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 bmse000551 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000551 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000551 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000551 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000551 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000551 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000551 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000551 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' bmse000551 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000551 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000551 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000551 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000551 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000551 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000551 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000551 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000551 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000551 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000551 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000551 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000551 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000551 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000551 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000551 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 bmse000551 _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 bmse000551 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000551 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 bmse000551 _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 bmse000551 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000551 1 3 '1D 13C' 1 $sample_1 bmse000551 1 4 '1D DEPT90' 1 $sample_1 bmse000551 1 5 '1D DEPT135' 1 $sample_1 bmse000551 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000551 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000551 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000551 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 bmse000551 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 C10 C 13 37.940 1 C4 bmse000551 1 2 1 1 1 C11 C 13 53.940 1 C5 bmse000551 1 3 1 1 1 C7 C 13 27.173 1 C6 bmse000551 1 4 1 1 1 C8 C 13 37.702 1 C7 bmse000551 1 5 1 1 1 C12 C 13 218.914 1 C8 bmse000551 1 6 1 1 1 C9 C 13 38.746 1 C9 bmse000551 1 7 1 1 1 C6 C 13 25.411 1 C10 bmse000551 1 8 1 1 1 C5 C 13 124.864 1 C11 bmse000551 1 9 1 1 1 C13 C 13 172.486 1 C12 bmse000551 1 10 1 1 1 C4 C 13 134.033 1 C13 bmse000551 1 11 1 1 1 C3 C 13 20.547 1 C14 bmse000551 1 12 1 1 1 C2 C 13 51.571 1 C15 bmse000551 1 13 1 1 1 C1 C 13 14.049 1 C16 bmse000551 1 14 1 1 1 H35 H 1 2.305 4 H17 bmse000551 1 15 1 1 1 H36 H 1 1.892 1 H18 bmse000551 1 16 1 1 1 H29 H 1 2.305 4 H19 bmse000551 1 17 1 1 1 H30 H 1 1.495 4 H20 bmse000551 1 18 1 1 1 H31 H 1 2.085 4 H21 bmse000551 1 19 1 1 1 H32 H 1 2.305 4 H22 bmse000551 1 20 1 1 1 H33 H 1 2.712 2 H23 bmse000551 1 21 1 1 1 H34 H 1 2.412 1 H24 bmse000551 1 22 1 1 1 H27 H 1 2.305 4 H25 bmse000551 1 23 1 1 1 H28 H 1 2.305 4 H26 bmse000551 1 24 1 1 1 H26 H 1 5.254 1 H27 bmse000551 1 25 1 1 1 H25 H 1 5.455 1 H28 bmse000551 1 26 1 1 1 H23 H 1 2.085 4 H29 bmse000551 1 27 1 1 1 H24 H 1 2.085 4 H30 bmse000551 1 28 1 1 1 H18 H 1 0.959 1 H31 bmse000551 1 29 1 1 1 H17 H 1 0.959 1 H32 bmse000551 1 30 1 1 1 H19 H 1 0.959 1 H33 bmse000551 1 31 1 1 1 H20 H 1 3.697 1 H34 bmse000551 1 32 1 1 1 H22 H 1 3.697 1 H35 bmse000551 1 33 1 1 1 H21 H 1 3.697 1 H36 bmse000551 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 14 bmse000551 1 1 18 bmse000551 1 1 19 bmse000551 1 2 16 bmse000551 1 2 17 bmse000551 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 bmse000551 _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 bmse000551 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 bmse000551 1 4 $software_4 bmse000551 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000551 1 2 bmse000551 1 3 bmse000551 1 4 bmse000551 1 5 bmse000551 1 6 bmse000551 1 7 bmse000551 1 8 bmse000551 1 9 bmse000551 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 bmse000551 1 2 1 integration bmse000551 1 3 3 integration bmse000551 1 4 2 integration bmse000551 1 5 6 integration bmse000551 1 6 3 integration bmse000551 1 7 1 integration bmse000551 1 8 1 integration bmse000551 1 9 3 integration bmse000551 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 5.455 m bmse000551 1 2 1 5.254 m bmse000551 1 3 1 3.697 s bmse000551 1 4 1 2.711 m bmse000551 1 5 1 2.305 m bmse000551 1 6 1 2.085 m bmse000551 1 7 1 1.892 m bmse000551 1 8 1 1.495 qn bmse000551 1 9 1 0.959 t bmse000551 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 5.455 1 1 1 H25 bmse000551 1 2 1 5.254 1 1 1 H26 bmse000551 1 3 1 3.697 1 1 1 H20 bmse000551 1 3 1 3.697 1 1 1 H22 bmse000551 1 3 1 3.697 1 1 1 H21 bmse000551 1 4 1 2.711 1 1 1 H33 bmse000551 1 4 1 2.711 1 1 1 H34 bmse000551 1 5 1 2.305 1 1 1 H35 bmse000551 1 5 1 2.305 1 1 1 H29 bmse000551 1 5 1 2.305 1 1 1 H30 bmse000551 1 5 1 2.305 1 1 1 H31 bmse000551 1 5 1 2.305 1 1 1 H32 bmse000551 1 5 1 2.305 1 1 1 H27 bmse000551 1 5 1 2.305 1 1 1 H28 bmse000551 1 6 1 2.085 1 1 1 H35 bmse000551 1 6 1 2.085 1 1 1 H31 bmse000551 1 6 1 2.085 1 1 1 H32 bmse000551 1 6 1 2.085 1 1 1 H23 bmse000551 1 6 1 2.085 1 1 1 H24 bmse000551 1 7 1 1.892 1 1 1 H36 bmse000551 1 8 1 1.495 1 1 1 H29 bmse000551 1 8 1 1.495 1 1 1 H30 bmse000551 1 9 1 0.959 1 1 1 H18 bmse000551 1 9 1 0.959 1 1 1 H17 bmse000551 1 9 1 0.959 1 1 1 H19 bmse000551 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000551 1 2 bmse000551 1 3 bmse000551 1 4 bmse000551 1 5 bmse000551 1 6 bmse000551 1 7 bmse000551 1 8 bmse000551 1 9 bmse000551 1 10 bmse000551 1 11 bmse000551 1 12 bmse000551 1 13 bmse000551 1 14 bmse000551 1 15 bmse000551 1 16 bmse000551 1 17 bmse000551 1 18 bmse000551 1 19 bmse000551 1 20 bmse000551 1 21 bmse000551 1 22 bmse000551 1 23 bmse000551 1 24 bmse000551 1 25 bmse000551 1 26 bmse000551 1 27 bmse000551 1 28 bmse000551 1 29 bmse000551 1 30 bmse000551 1 31 bmse000551 1 32 bmse000551 1 33 bmse000551 1 34 bmse000551 1 35 bmse000551 1 36 bmse000551 1 37 bmse000551 1 38 bmse000551 1 39 bmse000551 1 40 bmse000551 1 41 bmse000551 1 42 bmse000551 1 43 bmse000551 1 44 bmse000551 1 45 bmse000551 1 46 bmse000551 1 47 bmse000551 1 48 bmse000551 1 49 bmse000551 1 50 bmse000551 1 51 bmse000551 1 52 bmse000551 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 2.325 Height bmse000551 1 2 4.675 Height bmse000551 1 3 4.061 Height bmse000551 1 4 5.919 Height bmse000551 1 5 3.344 Height bmse000551 1 6 3.344 Height bmse000551 1 7 2.930 Height bmse000551 1 8 5.831 Height bmse000551 1 9 5.005 Height bmse000551 1 10 2.462 Height bmse000551 1 11 100.321 Height bmse000551 1 12 2.741 Height bmse000551 1 13 10.615 Height bmse000551 1 14 3.544 Height bmse000551 1 15 12.448 Height bmse000551 1 16 3.684 Height bmse000551 1 17 6.676 Height bmse000551 1 18 20.037 Height bmse000551 1 19 25.427 Height bmse000551 1 20 21.425 Height bmse000551 1 21 15.859 Height bmse000551 1 22 20.490 Height bmse000551 1 23 12.281 Height bmse000551 1 24 16.110 Height bmse000551 1 25 11.439 Height bmse000551 1 26 6.027 Height bmse000551 1 27 5.090 Height bmse000551 1 28 7.932 Height bmse000551 1 29 6.334 Height bmse000551 1 30 5.206 Height bmse000551 1 31 6.775 Height bmse000551 1 32 8.267 Height bmse000551 1 33 8.151 Height bmse000551 1 34 7.456 Height bmse000551 1 35 14.189 Height bmse000551 1 36 17.328 Height bmse000551 1 37 12.856 Height bmse000551 1 38 5.013 Height bmse000551 1 39 3.349 Height bmse000551 1 40 6.118 Height bmse000551 1 41 6.237 Height bmse000551 1 42 6.009 Height bmse000551 1 43 3.388 Height bmse000551 1 44 3.419 Height bmse000551 1 45 2.322 Height bmse000551 1 46 5.314 Height bmse000551 1 47 7.595 Height bmse000551 1 48 4.954 Height bmse000551 1 49 2.175 Height bmse000551 1 50 22.971 Height bmse000551 1 51 46.498 Height bmse000551 1 52 24.240 Height bmse000551 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 5.480 bmse000551 1 2 1 5.465 bmse000551 1 3 1 5.459 bmse000551 1 4 1 5.444 bmse000551 1 5 1 5.430 bmse000551 1 6 1 5.430 bmse000551 1 7 1 5.285 bmse000551 1 8 1 5.270 bmse000551 1 9 1 5.249 bmse000551 1 10 1 5.234 bmse000551 1 11 1 3.698 bmse000551 1 12 1 2.738 bmse000551 1 13 1 2.721 bmse000551 1 14 1 2.711 bmse000551 1 15 1 2.700 bmse000551 1 16 1 2.683 bmse000551 1 17 1 2.390 bmse000551 1 18 1 2.374 bmse000551 1 19 1 2.362 bmse000551 1 20 1 2.351 bmse000551 1 21 1 2.331 bmse000551 1 22 1 2.324 bmse000551 1 23 1 2.314 bmse000551 1 24 1 2.303 bmse000551 1 25 1 2.297 bmse000551 1 26 1 2.285 bmse000551 1 27 1 2.270 bmse000551 1 28 1 2.244 bmse000551 1 29 1 2.230 bmse000551 1 30 1 2.219 bmse000551 1 31 1 2.149 bmse000551 1 32 1 2.127 bmse000551 1 33 1 2.110 bmse000551 1 34 1 2.089 bmse000551 1 35 1 2.070 bmse000551 1 36 1 2.055 bmse000551 1 37 1 2.039 bmse000551 1 38 1 2.025 bmse000551 1 39 1 1.914 bmse000551 1 40 1 1.903 bmse000551 1 41 1 1.894 bmse000551 1 42 1 1.885 bmse000551 1 43 1 1.874 bmse000551 1 44 1 1.722 bmse000551 1 45 1 1.537 bmse000551 1 46 1 1.514 bmse000551 1 47 1 1.495 bmse000551 1 48 1 1.476 bmse000551 1 49 1 1.454 bmse000551 1 50 1 0.973 bmse000551 1 51 1 0.959 bmse000551 1 52 1 0.943 bmse000551 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 bmse000551 _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 bmse000551 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 bmse000551 2 4 $software_4 bmse000551 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000551 2 2 bmse000551 2 3 bmse000551 2 4 bmse000551 2 5 bmse000551 2 6 bmse000551 2 7 bmse000551 2 8 bmse000551 2 9 bmse000551 2 10 bmse000551 2 11 bmse000551 2 12 bmse000551 2 13 bmse000551 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 1 218.914 s bmse000551 2 2 1 172.486 s bmse000551 2 3 1 134.033 s bmse000551 2 4 1 124.864 s bmse000551 2 5 1 53.940 s bmse000551 2 6 1 51.571 s bmse000551 2 7 1 38.746 s bmse000551 2 8 1 37.940 s bmse000551 2 9 1 37.702 s bmse000551 2 10 1 27.173 s bmse000551 2 11 1 25.411 s bmse000551 2 12 1 20.547 s bmse000551 2 13 1 14.049 s bmse000551 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 1 218.914 1 1 1 C12 bmse000551 2 2 1 172.486 1 1 1 C13 bmse000551 2 3 1 134.033 1 1 1 C4 bmse000551 2 4 1 124.864 1 1 1 C5 bmse000551 2 5 1 53.940 1 1 1 C11 bmse000551 2 6 1 51.571 1 1 1 C2 bmse000551 2 7 1 38.746 1 1 1 C9 bmse000551 2 8 1 37.940 1 1 1 C10 bmse000551 2 9 1 37.702 1 1 1 C8 bmse000551 2 10 1 27.173 1 1 1 C7 bmse000551 2 11 1 25.411 1 1 1 C6 bmse000551 2 12 1 20.547 1 1 1 C3 bmse000551 2 13 1 14.049 1 1 1 C1 bmse000551 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000551 2 2 bmse000551 2 3 bmse000551 2 4 bmse000551 2 5 bmse000551 2 6 bmse000551 2 7 bmse000551 2 8 bmse000551 2 9 bmse000551 2 10 bmse000551 2 11 bmse000551 2 12 bmse000551 2 13 bmse000551 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 36.519 Height bmse000551 2 2 41.228 Height bmse000551 2 3 81.858 Height bmse000551 2 4 73.249 Height bmse000551 2 5 106.711 Height bmse000551 2 6 44.510 Height bmse000551 2 7 73.824 Height bmse000551 2 8 92.392 Height bmse000551 2 9 74.811 Height bmse000551 2 10 81.110 Height bmse000551 2 11 90.746 Height bmse000551 2 12 57.399 Height bmse000551 2 13 57.522 Height bmse000551 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 1 218.980 bmse000551 2 2 1 172.558 bmse000551 2 3 1 134.101 bmse000551 2 4 1 124.932 bmse000551 2 5 1 54.007 bmse000551 2 6 1 51.637 bmse000551 2 7 1 38.808 bmse000551 2 8 1 38.008 bmse000551 2 9 1 37.769 bmse000551 2 10 1 27.234 bmse000551 2 11 1 25.479 bmse000551 2 12 1 20.616 bmse000551 2 13 1 14.108 bmse000551 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 bmse000551 _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 bmse000551 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 bmse000551 3 4 $software_4 bmse000551 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000551 3 2 bmse000551 3 3 bmse000551 3 4 bmse000551 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 1 134.091 s bmse000551 3 2 1 124.919 s bmse000551 3 3 1 53.988 s bmse000551 3 4 1 37.986 s bmse000551 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 1 134.091 1 1 1 C4 bmse000551 3 2 1 124.919 1 1 1 C5 bmse000551 3 3 1 53.988 1 1 1 C11 bmse000551 3 4 1 37.986 1 1 1 C10 bmse000551 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 bmse000551 _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 bmse000551 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 bmse000551 4 4 $software_4 bmse000551 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000551 4 2 bmse000551 4 3 bmse000551 4 4 bmse000551 4 5 bmse000551 4 6 bmse000551 4 7 bmse000551 4 8 bmse000551 4 9 bmse000551 4 10 bmse000551 4 11 bmse000551 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 1 134.091 positive s bmse000551 4 2 1 124.919 positive s bmse000551 4 3 1 53.988 positive s bmse000551 4 4 1 51.619 positive s bmse000551 4 5 1 38.794 negative s bmse000551 4 6 1 37.986 positive s bmse000551 4 7 1 37.747 negative s bmse000551 4 8 1 27.219 negative s bmse000551 4 9 1 25.455 negative s bmse000551 4 10 1 20.592 negative s bmse000551 4 11 1 14.098 positive s bmse000551 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 1 134.091 1 1 1 C4 bmse000551 4 2 1 124.919 1 1 1 C5 bmse000551 4 3 1 53.988 1 1 1 C11 bmse000551 4 4 1 51.619 1 1 1 C2 bmse000551 4 5 1 38.794 1 1 1 C9 bmse000551 4 6 1 37.986 1 1 1 C10 bmse000551 4 7 1 37.747 1 1 1 C8 bmse000551 4 8 1 27.219 1 1 1 C7 bmse000551 4 9 1 25.455 1 1 1 C6 bmse000551 4 10 1 20.592 1 1 1 C3 bmse000551 4 11 1 14.098 1 1 1 C1 bmse000551 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 bmse000551 _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 bmse000551 5 2 C 13 'Full C' 21367.5213675214 bmse000551 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 bmse000551 5 3 $software_3 bmse000551 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000551 5 2 bmse000551 5 3 bmse000551 5 4 bmse000551 5 5 bmse000551 5 6 bmse000551 5 7 bmse000551 5 8 bmse000551 5 9 bmse000551 5 10 bmse000551 5 11 bmse000551 5 12 bmse000551 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 5.453 bmse000551 5 1 2 133.882 bmse000551 5 2 1 5.259 bmse000551 5 2 2 124.594 bmse000551 5 3 1 1.894 bmse000551 5 3 2 53.515 bmse000551 5 4 1 3.695 bmse000551 5 4 2 51.489 bmse000551 5 5 1 2.707 bmse000551 5 5 2 38.250 bmse000551 5 6 1 2.333 bmse000551 5 6 2 37.582 bmse000551 5 7 1 2.109 bmse000551 5 7 2 37.582 bmse000551 5 8 1 2.247 bmse000551 5 8 2 26.934 bmse000551 5 9 1 1.494 bmse000551 5 9 2 26.924 bmse000551 5 10 1 2.362 bmse000551 5 10 2 24.962 bmse000551 5 11 1 2.054 bmse000551 5 11 2 20.362 bmse000551 5 12 1 0.959 bmse000551 5 12 2 13.676 bmse000551 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 5.453 1 1 1 H25 ? bmse000551 5 1 2 133.882 1 1 1 C4 'Long range coupling with peak(s) to c11' bmse000551 5 2 1 5.259 1 1 1 H26 ? bmse000551 5 2 2 124.594 1 1 1 C5 ? bmse000551 5 3 1 1.894 1 1 1 H36 ? bmse000551 5 3 2 53.515 1 1 1 C11 'Long range coupling with peak(s) to c4' bmse000551 5 4 1 3.695 1 1 1 H20 ? bmse000551 5 4 1 3.695 1 1 1 H22 ? bmse000551 5 4 1 3.695 1 1 1 H21 ? bmse000551 5 4 2 51.489 1 1 1 C2 ? bmse000551 5 5 1 2.707 1 1 1 H33 ? bmse000551 5 5 1 2.707 1 1 1 H34 ? bmse000551 5 5 2 38.250 1 1 1 C9 ? bmse000551 5 6 1 2.333 1 1 1 H35 ? bmse000551 5 6 1 2.333 1 1 1 H31 ? bmse000551 5 6 1 2.333 1 1 1 H32 ? bmse000551 5 6 2 37.582 1 1 1 C8 'broad peak' bmse000551 5 6 2 37.582 1 1 1 C10 'broad peak' bmse000551 5 7 1 2.109 1 1 1 H35 ? bmse000551 5 7 1 2.109 1 1 1 H31 ? bmse000551 5 7 1 2.109 1 1 1 H32 ? bmse000551 5 7 2 37.582 1 1 1 C8 ? bmse000551 5 7 2 37.582 1 1 1 C10 ? bmse000551 5 8 1 2.247 1 1 1 H29 ? bmse000551 5 8 1 2.247 1 1 1 H30 ? bmse000551 5 8 2 26.934 1 1 1 C7 'Long range coupling with peak(s) to c4' bmse000551 5 9 1 1.494 1 1 1 H29 ? bmse000551 5 9 1 1.494 1 1 1 H30 ? bmse000551 5 9 2 26.924 1 1 1 C7 ? bmse000551 5 10 1 2.362 1 1 1 H27 ? bmse000551 5 10 1 2.362 1 1 1 H28 ? bmse000551 5 10 2 24.962 1 1 1 C6 'Long range coupling with peak(s) to c5' bmse000551 5 11 1 2.054 1 1 1 H23 ? bmse000551 5 11 1 2.054 1 1 1 H24 ? bmse000551 5 11 2 20.362 1 1 1 C3 'Long range coupling with peak(s) to c16' bmse000551 5 12 1 0.959 1 1 1 H18 ? bmse000551 5 12 1 0.959 1 1 1 H17 ? bmse000551 5 12 1 0.959 1 1 1 H19 ? bmse000551 5 12 2 13.676 1 1 1 C1 ? bmse000551 5 stop_ save_