data_bmse000499 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000499 _Entry.Title Nonanoic _Entry.Version_type update _Entry.Submission_date 2008-05-07 _Entry.Accession_date 2008-05-07 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-05-07 _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/BMSE000499 _Entry.BMRB_internal_directory_name nonanoic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000499 2 Mark Anderson E. bmse000499 3 John Markley L. bmse000499 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 bmse000499 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000499 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 9 bmse000499 '1H chemical shifts' 17 bmse000499 '1H chemical shifts' 17 bmse000499 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2008-05-07 2008-05-07 original BMRB 'Original spectra from MMC' bmse000499 2 2008-07-09 2008-05-07 update BMRB 'fixed misplaced 2D coordinates' bmse000499 3 2008-08-19 2008-05-07 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000499 4 2008-10-21 2008-05-07 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000499 5 2008-10-21 2008-05-07 update BMRB 'Added assembly and entity information' bmse000499 6 2008-10-28 2008-05-07 update BMRB 'added image and structure file paths' bmse000499 7 2008-11-03 2008-05-07 update BMRB 'Altered tag names due to dictionary update' bmse000499 8 2009-06-05 2008-05-07 update Author 'Updated data with new 13C reference' bmse000499 9 2009-06-18 2008-05-07 update Author 'removed previous assignments,' bmse000499 10 2009-06-18 2008-05-07 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000499 11 2009-07-20 2008-05-07 update BMRB 'Updated the InChI string to match PubChem' bmse000499 12 2010-03-08 2008-05-07 update Author 'updated peak lists and data because of new referencing' bmse000499 13 2010-11-11 2008-05-07 update BMRB 'Reset sweep widths to those found in parameter files' bmse000499 14 2011-03-04 2008-05-07 update BMRB 'Fixed peak list ID issue' bmse000499 15 2011-04-04 2008-05-07 update BMRB 'Added Provenance tag to chem_comp' bmse000499 16 2011-04-08 2008-05-07 update BMRB 'Removed empty _Peak_general_char loops and null rows' bmse000499 17 2011-04-11 2008-05-07 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000499 18 2011-09-09 2008-05-07 update BMRB 'Brought up to date with latest Dictionary' bmse000499 19 2011-09-21 2008-05-07 update BMRB 'Standardized Experiment_file data paths' bmse000499 20 2011-09-21 2008-05-07 update BMRB 'Added base dir to data file path' bmse000499 21 2011-12-14 2008-05-07 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000499 22 2012-09-13 2008-05-07 update BMRB 'Added PubChem SID 85165281 to database loop' bmse000499 23 2012-10-17 2008-05-07 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000499 24 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000499 25 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000499 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000499 _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. bmse000499 1 2 T. Barrett T. ? bmse000499 1 3 D. Benson D. A. bmse000499 1 4 S. Bryant S. H. bmse000499 1 5 K. Canese K. ? bmse000499 1 6 V. Chetvenin V. ? bmse000499 1 7 D. Church D. M. bmse000499 1 8 M. DiCuccio M. ? bmse000499 1 9 R. Edgar R. ? bmse000499 1 10 S. Federhen S. ? bmse000499 1 11 L. Geer L. Y. bmse000499 1 12 W. Helmberg W. ? bmse000499 1 13 Y. Kapustin Y. ? bmse000499 1 14 D. Kenton D. L. bmse000499 1 15 O. Khovayko O. ? bmse000499 1 16 D. Lipman D. J. bmse000499 1 17 T. Madden T. L. bmse000499 1 18 D. Maglott D. R. bmse000499 1 19 J. Ostell J. ? bmse000499 1 20 K. Pruitt K. D. bmse000499 1 21 G. Schuler G. D. bmse000499 1 22 L. Schriml L. M. bmse000499 1 23 E. Sequeira E. ? bmse000499 1 24 S. Sherry S. T. bmse000499 1 25 K. Sirotkin K. ? bmse000499 1 26 A. Souvorov A. ? bmse000499 1 27 G. Starchenko G. ? bmse000499 1 28 T. Suzek T. O. bmse000499 1 29 R. Tatusov R. ? bmse000499 1 30 T. Tatusova T. A. bmse000499 1 31 L. Bagner L. ? bmse000499 1 32 E. Yaschenko E. ? bmse000499 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000499 _Assembly.ID 1 _Assembly.Name 'Nonanoic 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 Nonanoic-Acid 1 $Nonanoic-Acid yes native no no bmse000499 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Nonanoic-Acid _Entity.Sf_category entity _Entity.Sf_framecode Nonanoic-Acid _Entity.Entry_ID bmse000499 _Entity.ID 1 _Entity.Name Nonanoic-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 bmse000499 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 bmse000499 _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 $Nonanoic-Acid n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000499 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 bmse000499 _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 $Nonanoic-Acid 'chemical synthesis' bmse000499 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 bmse000499 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'Nonanoic Acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000499 _Chem_comp.InChI_code InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11) _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H18 O2' _Chem_comp.Formula_weight 158.23802 _Chem_comp.Formula_mono_iso_wt_nat 158.130679822 _Chem_comp.Formula_mono_iso_wt_13C 167.1608733622 _Chem_comp.Formula_mono_iso_wt_15N 158.130679822 _Chem_comp.Formula_mono_iso_wt_13C_15N 167.1608733622 _Chem_comp.Image_file_name bmse000499.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000499.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 Pelargonsaeure synonym bmse000499 1 'n-Nonoic acid' synonym bmse000499 1 'PELARGONIC ACID' synonym bmse000499 1 '1-Octanecarboxylic acid' synonym bmse000499 1 'Pelargonic acid' synonym bmse000499 1 Nonansaeure synonym bmse000499 1 PLM synonym bmse000499 1 'Nonylic acid' synonym bmse000499 1 'n-Nonylic acid' synonym bmse000499 1 CH3-[CH2]7-COOH synonym bmse000499 1 'nonylic acid' synonym bmse000499 1 'n-nonanoic acid' synonym bmse000499 1 Nonanoate synonym bmse000499 1 'nonoic acid' synonym bmse000499 1 'Fatty acids, C6-12' synonym bmse000499 1 'Pelargic acid' synonym bmse000499 1 'n-Nonanoic acid' synonym bmse000499 1 'Nonoic acid' synonym bmse000499 1 'Nonanoic acid' synonym bmse000499 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/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11) INCHI na na bmse000499 1 InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11) INCHI ALATIS 3.003 bmse000499 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 'nonanoic acid' PUBCHEM_IUPAC_NAME bmse000499 1 'pelargonic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000499 1 'nonanoic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000499 1 'nonanoic acid' PUBCHEM_IUPAC_CAS_NAME bmse000499 1 'nonanoic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000499 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCCCCCCCC(=O)O bmse000499 1 isomeric CCCCCCCCC(=O)O bmse000499 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 O10 O 2.5369 0.7500 1 bmse000499 1 O11 O 3.4030 -0.7500 2 bmse000499 1 C5 C 6.8671 0.2500 3 bmse000499 1 C4 C 7.7331 0.7500 4 bmse000499 1 C6 C 6.0010 0.7500 5 bmse000499 1 C3 C 8.5991 0.2500 6 bmse000499 1 C7 C 5.1350 0.2500 7 bmse000499 1 C2 C 9.4651 0.7500 8 bmse000499 1 C8 C 4.2690 0.7500 9 bmse000499 1 C1 C 10.3312 0.2500 10 bmse000499 1 C9 C 3.4030 0.2500 11 bmse000499 1 H21 H 6.4685 -0.2249 12 bmse000499 1 H22 H 7.2656 -0.2249 13 bmse000499 1 H19 H 8.1316 1.2250 14 bmse000499 1 H20 H 7.3346 1.2250 15 bmse000499 1 H23 H 6.3996 1.2250 16 bmse000499 1 H24 H 5.6025 1.2250 17 bmse000499 1 H17 H 8.2006 -0.2249 18 bmse000499 1 H18 H 8.9976 -0.2249 19 bmse000499 1 H25 H 4.7365 -0.2249 20 bmse000499 1 H26 H 5.5335 -0.2249 21 bmse000499 1 H15 H 9.8637 1.2250 22 bmse000499 1 H16 H 9.0666 1.2250 23 bmse000499 1 H27 H 4.6675 1.2250 24 bmse000499 1 H28 H 3.8705 1.2250 25 bmse000499 1 H14 H 10.0212 -0.2869 26 bmse000499 1 H12 H 10.8681 -0.0600 27 bmse000499 1 H13 H 10.6412 0.7869 28 bmse000499 1 H29 H 2.0000 0.4400 29 bmse000499 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O10 O1 BMRB bmse000499 1 O11 O2 BMRB bmse000499 1 C5 C3 BMRB bmse000499 1 C4 C4 BMRB bmse000499 1 C6 C5 BMRB bmse000499 1 C3 C6 BMRB bmse000499 1 C7 C7 BMRB bmse000499 1 C2 C8 BMRB bmse000499 1 C8 C9 BMRB bmse000499 1 C1 C10 BMRB bmse000499 1 C9 C11 BMRB bmse000499 1 H21 H12 BMRB bmse000499 1 H22 H13 BMRB bmse000499 1 H19 H14 BMRB bmse000499 1 H20 H15 BMRB bmse000499 1 H23 H16 BMRB bmse000499 1 H24 H17 BMRB bmse000499 1 H17 H18 BMRB bmse000499 1 H18 H19 BMRB bmse000499 1 H25 H20 BMRB bmse000499 1 H26 H21 BMRB bmse000499 1 H15 H22 BMRB bmse000499 1 H16 H23 BMRB bmse000499 1 H27 H24 BMRB bmse000499 1 H28 H25 BMRB bmse000499 1 H14 H26 BMRB bmse000499 1 H12 H27 BMRB bmse000499 1 H13 H28 BMRB bmse000499 1 H29 H29 BMRB bmse000499 1 O10 O10 ALATIS bmse000499 1 O11 O11 ALATIS bmse000499 1 C5 C5 ALATIS bmse000499 1 C4 C4 ALATIS bmse000499 1 C6 C6 ALATIS bmse000499 1 C3 C3 ALATIS bmse000499 1 C7 C7 ALATIS bmse000499 1 C2 C2 ALATIS bmse000499 1 C8 C8 ALATIS bmse000499 1 C1 C1 ALATIS bmse000499 1 C9 C9 ALATIS bmse000499 1 H21 H21 ALATIS bmse000499 1 H22 H22 ALATIS bmse000499 1 H19 H19 ALATIS bmse000499 1 H20 H20 ALATIS bmse000499 1 H23 H23 ALATIS bmse000499 1 H24 H24 ALATIS bmse000499 1 H17 H17 ALATIS bmse000499 1 H18 H18 ALATIS bmse000499 1 H25 H25 ALATIS bmse000499 1 H26 H26 ALATIS bmse000499 1 H15 H15 ALATIS bmse000499 1 H16 H16 ALATIS bmse000499 1 H27 H27 ALATIS bmse000499 1 H28 H28 ALATIS bmse000499 1 H14 H14 ALATIS bmse000499 1 H12 H12 ALATIS bmse000499 1 H13 H13 ALATIS bmse000499 1 H29 H29 ALATIS bmse000499 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O10 C9 bmse000499 1 2 covalent SING O10 H29 bmse000499 1 3 covalent DOUB O11 C9 bmse000499 1 4 covalent SING C5 C4 bmse000499 1 5 covalent SING C5 C6 bmse000499 1 6 covalent SING C5 H21 bmse000499 1 7 covalent SING C5 H22 bmse000499 1 8 covalent SING C4 C3 bmse000499 1 9 covalent SING C4 H19 bmse000499 1 10 covalent SING C4 H20 bmse000499 1 11 covalent SING C6 C7 bmse000499 1 12 covalent SING C6 H23 bmse000499 1 13 covalent SING C6 H24 bmse000499 1 14 covalent SING C3 C2 bmse000499 1 15 covalent SING C3 H17 bmse000499 1 16 covalent SING C3 H18 bmse000499 1 17 covalent SING C7 C8 bmse000499 1 18 covalent SING C7 H25 bmse000499 1 19 covalent SING C7 H26 bmse000499 1 20 covalent SING C2 C1 bmse000499 1 21 covalent SING C2 H15 bmse000499 1 22 covalent SING C2 H16 bmse000499 1 23 covalent SING C8 C9 bmse000499 1 24 covalent SING C8 H27 bmse000499 1 25 covalent SING C8 H28 bmse000499 1 26 covalent SING C1 H14 bmse000499 1 27 covalent SING C1 H12 bmse000499 1 28 covalent SING C1 H13 bmse000499 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 85165281 sid 'Nonanoic Acid' 'matching entry' bmse000499 1 no PubChem 8158 cid 'Nonanoic Acid' 'matching entry' bmse000499 1 no PubChem 838005 sid 'Nonanoic Acid' 'matching entry' bmse000499 1 no PubChem 8144879 sid 'Nonanoic Acid' 'matching entry' bmse000499 1 no PubChem 26750108 sid 'Nonanoic Acid' 'matching entry' bmse000499 1 no PubChem 24886629 sid 'Nonanoic Acid' 'matching entry' bmse000499 1 no PubChem 10504126 sid 'Nonanoic Acid' 'matching entry' bmse000499 1 no PubChem 109786 sid 'Nonanoic Acid' 'matching entry' bmse000499 1 no PubChem 11450972 sid 'Nonanoic Acid' 'matching entry' bmse000499 1 no PubChem 4755 sid 'Nonanoic Acid' 'matching entry' bmse000499 1 no PubChem 38279825 sid 'Nonanoic Acid' 'matching entry' bmse000499 1 no PubChem 48418723 sid 'Nonanoic Acid' 'matching entry' bmse000499 1 no 'CAS Registry' 67762-36-1 'registry number' 'Nonanoic Acid' 'matching entry' bmse000499 1 no 'CAS Registry' 112-05-0 'registry number' 'Nonanoic Acid' 'matching entry' bmse000499 1 no Sigma-Aldrich 73982_FLUKA ? 'Nonanoic Acid' 'matching entry' bmse000499 1 no ChEBI CHEBI:29019 ? 'Nonanoic Acid' 'matching entry' bmse000499 1 no 'EPA DSSTox' 28327 ? 'Nonanoic Acid' 'matching entry' bmse000499 1 no ChemBank NCIOpen2_003483 ? 'Nonanoic Acid' 'matching entry' bmse000499 1 no ChemSpider 11212671 ? 'Nonanoic Acid' 'matching entry' bmse000499 1 no MMDB 14683.2 ? 'Nonanoic Acid' 'matching entry' bmse000499 1 no KEGG C01601 'compound ID' 'Nonanoic Acid' 'matching entry' bmse000499 1 no DTP/NCI 62787 ? 'Nonanoic Acid' 'matching entry' bmse000499 1 no 'NIST Chemistry WebBook' 861413668 ? 'Nonanoic Acid' 'matching entry' bmse000499 1 yes MMCD cq_01044 ? 'Nonanoic Acid' 'matching entry' bmse000499 1 yes MDL MFCD00004433 ? 'Nonanoic Acid' 'matching entry' bmse000499 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 bmse000499 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000499 _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 'Nonanoic Acid' 'natural abundance' 1 $Nonanoic-Acid Solute Saturated 1 Sigma 'Nonanoic Acid' n/a bmse000499 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000499 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000499 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 bmse000499 _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 bmse000499 1 temperature 298 K bmse000499 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000499 _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' bmse000499 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000499 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000499 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000499 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000499 2 Processing bmse000499 2 'Data analysis' bmse000499 2 'Peak picking' bmse000499 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000499 _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' bmse000499 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000499 3 'Peak picking' bmse000499 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000499 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000499 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000499 4 'Peak picking' bmse000499 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 bmse000499 _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 bmse000499 _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 bmse000499 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000499 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000499 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000499 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000499 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000499 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000499 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000499 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' bmse000499 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000499 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000499 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000499 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000499 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000499 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000499 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000499 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000499 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000499 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000499 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000499 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000499 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000499 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000499 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000499 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 bmse000499 _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 bmse000499 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000499 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 bmse000499 _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 bmse000499 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000499 1 3 '1D 13C' 1 $sample_1 bmse000499 1 4 '1D DEPT90' 1 $sample_1 bmse000499 1 5 '1D DEPT135' 1 $sample_1 bmse000499 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000499 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000499 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000499 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 bmse000499 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C5 C 13 29.194 4 C3 bmse000499 1 2 1 1 1 C4 C 13 29.072 4 C4 bmse000499 1 3 1 1 1 C6 C 13 29.194 4 C5 bmse000499 1 4 1 1 1 C3 C 13 31.796 1 C6 bmse000499 1 5 1 1 1 C7 C 13 24.661 1 C7 bmse000499 1 6 1 1 1 C2 C 13 22.634 1 C8 bmse000499 1 7 1 1 1 C8 C 13 34.081 1 C9 bmse000499 1 8 1 1 1 C1 C 13 14.082 1 C10 bmse000499 1 9 1 1 1 C9 C 13 180.329 1 C11 bmse000499 1 10 1 1 1 H21 H 1 1.284 4 H12 bmse000499 1 11 1 1 1 H22 H 1 1.284 4 H13 bmse000499 1 12 1 1 1 H19 H 1 1.284 4 H14 bmse000499 1 13 1 1 1 H20 H 1 1.284 4 H15 bmse000499 1 14 1 1 1 H23 H 1 1.284 4 H16 bmse000499 1 15 1 1 1 H24 H 1 1.284 4 H17 bmse000499 1 16 1 1 1 H17 H 1 1.284 4 H18 bmse000499 1 17 1 1 1 H18 H 1 1.284 4 H19 bmse000499 1 18 1 1 1 H25 H 1 1.633 1 H20 bmse000499 1 19 1 1 1 H26 H 1 1.633 1 H21 bmse000499 1 20 1 1 1 H15 H 1 1.284 4 H22 bmse000499 1 21 1 1 1 H16 H 1 1.284 4 H23 bmse000499 1 22 1 1 1 H27 H 1 2.349 1 H24 bmse000499 1 23 1 1 1 H28 H 1 2.349 1 H25 bmse000499 1 24 1 1 1 H14 H 1 0.881 1 H26 bmse000499 1 25 1 1 1 H12 H 1 0.881 1 H27 bmse000499 1 26 1 1 1 H13 H 1 0.881 1 H28 bmse000499 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse000499 1 1 2 bmse000499 1 1 3 bmse000499 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 bmse000499 _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 bmse000499 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 bmse000499 1 4 $software_4 bmse000499 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000499 1 2 bmse000499 1 3 bmse000499 1 4 bmse000499 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 2.349 t bmse000499 1 2 1 1.633 qn bmse000499 1 3 1 1.284 m bmse000499 1 4 1 0.881 t bmse000499 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 2.349 1 1 1 H27 bmse000499 1 1 1 2.349 1 1 1 H28 bmse000499 1 2 1 1.633 1 1 1 H25 bmse000499 1 2 1 1.633 1 1 1 H26 bmse000499 1 3 1 1.284 1 1 1 H21 bmse000499 1 3 1 1.284 1 1 1 H22 bmse000499 1 3 1 1.284 1 1 1 H19 bmse000499 1 3 1 1.284 1 1 1 H20 bmse000499 1 3 1 1.284 1 1 1 H23 bmse000499 1 3 1 1.284 1 1 1 H24 bmse000499 1 3 1 1.284 1 1 1 H17 bmse000499 1 3 1 1.284 1 1 1 H18 bmse000499 1 3 1 1.284 1 1 1 H15 bmse000499 1 3 1 1.284 1 1 1 H16 bmse000499 1 4 1 0.881 1 1 1 H14 bmse000499 1 4 1 0.881 1 1 1 H12 bmse000499 1 4 1 0.881 1 1 1 H13 bmse000499 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000499 1 2 bmse000499 1 3 bmse000499 1 4 bmse000499 1 5 bmse000499 1 6 bmse000499 1 7 bmse000499 1 8 bmse000499 1 9 bmse000499 1 10 bmse000499 1 11 bmse000499 1 12 bmse000499 1 13 bmse000499 1 14 bmse000499 1 15 bmse000499 1 16 bmse000499 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 46.522 Height bmse000499 1 2 85.173 Height bmse000499 1 3 51.528 Height bmse000499 1 4 8.990 Height bmse000499 1 5 26.464 Height bmse000499 1 6 40.451 Height bmse000499 1 7 31.524 Height bmse000499 1 8 12.591 Height bmse000499 1 9 18.175 Height bmse000499 1 10 29.380 Height bmse000499 1 11 70.826 Height bmse000499 1 12 92.078 Height bmse000499 1 13 97.475 Height bmse000499 1 14 42.822 Height bmse000499 1 15 103.272 Height bmse000499 1 16 50.125 Height bmse000499 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 2.363 bmse000499 1 2 1 2.349 bmse000499 1 3 1 2.334 bmse000499 1 4 1 1.662 bmse000499 1 5 1 1.647 bmse000499 1 6 1 1.633 bmse000499 1 7 1 1.618 bmse000499 1 8 1 1.603 bmse000499 1 9 1 1.350 bmse000499 1 10 1 1.333 bmse000499 1 11 1 1.300 bmse000499 1 12 1 1.284 bmse000499 1 13 1 1.275 bmse000499 1 14 1 0.893 bmse000499 1 15 1 0.881 bmse000499 1 16 1 0.866 bmse000499 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 bmse000499 _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 bmse000499 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 bmse000499 2 4 $software_4 bmse000499 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000499 2 2 bmse000499 2 3 bmse000499 2 4 bmse000499 2 5 bmse000499 2 6 bmse000499 2 7 bmse000499 2 8 bmse000499 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 180.329 ? bmse000499 2 2 1 34.081 ? bmse000499 2 3 1 31.796 ? bmse000499 2 4 1 29.194 ? bmse000499 2 5 1 29.072 d bmse000499 2 6 1 24.661 d bmse000499 2 7 1 22.634 d bmse000499 2 8 1 14.082 d bmse000499 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 180.329 1 1 1 C9 ? bmse000499 2 2 1 34.081 1 1 1 C8 ? bmse000499 2 3 1 31.796 1 1 1 C3 ? bmse000499 2 4 1 29.194 1 1 1 C5 ? bmse000499 2 4 1 29.194 1 1 1 C4 ? bmse000499 2 4 1 29.194 1 1 1 C6 ? bmse000499 2 5 1 29.072 1 1 1 C5 Doublet bmse000499 2 5 1 29.072 1 1 1 C4 Doublet bmse000499 2 5 1 29.072 1 1 1 C6 Doublet bmse000499 2 6 1 24.661 1 1 1 C7 ? bmse000499 2 7 1 22.634 1 1 1 C2 ? bmse000499 2 8 1 14.082 1 1 1 C1 ? bmse000499 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000499 2 2 bmse000499 2 3 bmse000499 2 4 bmse000499 2 5 bmse000499 2 6 bmse000499 2 7 bmse000499 2 8 bmse000499 2 9 bmse000499 2 10 bmse000499 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 41.202 Height bmse000499 2 2 25.629 Height bmse000499 2 3 91.155 Height bmse000499 2 4 84.209 Height bmse000499 2 5 104.838 Height bmse000499 2 6 99.564 Height bmse000499 2 7 96.705 Height bmse000499 2 8 76.527 Height bmse000499 2 9 62.383 Height bmse000499 2 10 48.402 Height bmse000499 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 180.335 bmse000499 2 2 1 67.020 bmse000499 2 3 1 34.094 bmse000499 2 4 1 31.815 bmse000499 2 5 1 29.211 bmse000499 2 6 1 29.111 bmse000499 2 7 1 29.071 bmse000499 2 8 1 24.685 bmse000499 2 9 1 22.655 bmse000499 2 10 1 14.097 bmse000499 2 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 bmse000499 _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 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 bmse000499 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 bmse000499 3 4 $software_4 bmse000499 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000499 3 2 bmse000499 3 3 bmse000499 3 4 bmse000499 3 5 bmse000499 3 6 bmse000499 3 7 bmse000499 3 8 bmse000499 3 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 34.085 negative bmse000499 3 2 1 31.794 negative bmse000499 3 3 1 29.193 negative bmse000499 3 4 1 29.095 negative bmse000499 3 5 1 29.053 negative bmse000499 3 6 1 24.667 negative bmse000499 3 7 1 22.636 negative bmse000499 3 8 1 14.084 positive bmse000499 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 34.085 1 1 1 C8 bmse000499 3 2 1 31.794 1 1 1 C3 bmse000499 3 3 1 29.193 1 1 1 C5 bmse000499 3 3 1 29.193 1 1 1 C4 bmse000499 3 3 1 29.193 1 1 1 C6 bmse000499 3 4 1 29.095 1 1 1 C5 bmse000499 3 4 1 29.095 1 1 1 C4 bmse000499 3 4 1 29.095 1 1 1 C6 bmse000499 3 5 1 29.053 1 1 1 C5 bmse000499 3 5 1 29.053 1 1 1 C4 bmse000499 3 5 1 29.053 1 1 1 C6 bmse000499 3 6 1 24.667 1 1 1 C7 bmse000499 3 7 1 22.636 1 1 1 C2 bmse000499 3 8 1 14.084 1 1 1 C1 bmse000499 3 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 bmse000499 _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 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6009.61538461538 bmse000499 4 2 C 13 'Full C' 21367.5213675214 bmse000499 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 1 $software_1 bmse000499 4 3 $software_3 bmse000499 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000499 4 2 bmse000499 4 3 bmse000499 4 4 bmse000499 4 5 bmse000499 4 6 bmse000499 4 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 2.349 bmse000499 4 1 2 33.500 bmse000499 4 2 1 1.274 bmse000499 4 2 2 31.516 bmse000499 4 3 1 1.299 bmse000499 4 3 2 28.855 bmse000499 4 4 1 1.634 bmse000499 4 4 2 24.230 bmse000499 4 5 1 1.286 bmse000499 4 5 2 22.207 bmse000499 4 6 1 0.881 bmse000499 4 6 2 13.584 bmse000499 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 2.349 1 1 1 H27 ? bmse000499 4 1 1 2.349 1 1 1 H28 ? bmse000499 4 1 2 33.500 1 1 1 C8 'Long range coupling with peak(s) to c7' bmse000499 4 2 1 1.274 1 1 1 H21 ? bmse000499 4 2 1 1.274 1 1 1 H22 ? bmse000499 4 2 1 1.274 1 1 1 H19 ? bmse000499 4 2 1 1.274 1 1 1 H20 ? bmse000499 4 2 1 1.274 1 1 1 H23 ? bmse000499 4 2 1 1.274 1 1 1 H24 ? bmse000499 4 2 1 1.274 1 1 1 H17 ? bmse000499 4 2 1 1.274 1 1 1 H18 ? bmse000499 4 2 1 1.274 1 1 1 H15 ? bmse000499 4 2 1 1.274 1 1 1 H16 ? bmse000499 4 2 2 31.516 1 1 1 C3 ? bmse000499 4 3 1 1.299 1 1 1 H21 ? bmse000499 4 3 1 1.299 1 1 1 H22 ? bmse000499 4 3 1 1.299 1 1 1 H19 ? bmse000499 4 3 1 1.299 1 1 1 H20 ? bmse000499 4 3 1 1.299 1 1 1 H23 ? bmse000499 4 3 1 1.299 1 1 1 H24 ? bmse000499 4 3 1 1.299 1 1 1 H17 ? bmse000499 4 3 1 1.299 1 1 1 H18 ? bmse000499 4 3 1 1.299 1 1 1 H15 ? bmse000499 4 3 1 1.299 1 1 1 H16 ? bmse000499 4 3 2 28.855 1 1 1 C5 ? bmse000499 4 3 2 28.855 1 1 1 C4 ? bmse000499 4 3 2 28.855 1 1 1 C6 ? bmse000499 4 4 1 1.634 1 1 1 H25 ? bmse000499 4 4 1 1.634 1 1 1 H26 ? bmse000499 4 4 2 24.230 1 1 1 C7 ? bmse000499 4 5 1 1.286 1 1 1 H21 ? bmse000499 4 5 1 1.286 1 1 1 H22 ? bmse000499 4 5 1 1.286 1 1 1 H19 ? bmse000499 4 5 1 1.286 1 1 1 H20 ? bmse000499 4 5 1 1.286 1 1 1 H23 ? bmse000499 4 5 1 1.286 1 1 1 H24 ? bmse000499 4 5 1 1.286 1 1 1 H17 ? bmse000499 4 5 1 1.286 1 1 1 H18 ? bmse000499 4 5 1 1.286 1 1 1 H15 ? bmse000499 4 5 1 1.286 1 1 1 H16 ? bmse000499 4 5 2 22.207 1 1 1 C2 'Long range coupling with peak(s) to c10' bmse000499 4 6 1 0.881 1 1 1 H14 ? bmse000499 4 6 1 0.881 1 1 1 H12 ? bmse000499 4 6 1 0.881 1 1 1 H13 ? bmse000499 4 6 2 13.584 1 1 1 C1 ? bmse000499 4 stop_ save_ save_spectral_peak_1H_13C_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HMBC _Spectral_peak_list.Entry_ID bmse000499 _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 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6510.41666666667 bmse000499 5 2 C 13 'Full C' 28901.7341040462 bmse000499 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 bmse000499 5 3 $software_3 bmse000499 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000499 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 0.925 bmse000499 5 1 2 31.636 bmse000499 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 0.925 1 1 1 H14 bmse000499 5 1 1 0.925 1 1 1 H12 bmse000499 5 1 1 0.925 1 1 1 H13 bmse000499 5 1 2 31.636 1 1 1 C3 bmse000499 5 stop_ save_