data_bmse000509 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000509 _Entry.Title Dodecanoic _Entry.Version_type update _Entry.Submission_date 2008-08-04 _Entry.Accession_date 2008-08-04 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-08-04 _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/BMSE000509 _Entry.BMRB_internal_directory_name dodecanoic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000509 2 Mark Anderson E. bmse000509 3 John Markley L. bmse000509 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 bmse000509 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000509 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 12 bmse000509 '1H chemical shifts' 23 bmse000509 '1H chemical shifts' 23 bmse000509 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 . . 2008-08-04 2008-08-04 original BMRB 'Original spectra from MMC' bmse000509 2 . . 2008-10-21 2008-08-04 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000509 3 . . 2008-10-21 2008-08-04 update BMRB 'Added assembly and entity information' bmse000509 4 . . 2008-10-28 2008-08-04 update BMRB 'added image and structure file paths' bmse000509 5 . . 2008-11-03 2008-08-04 update BMRB 'Altered tag names due to dictionary update' bmse000509 6 . . 2009-01-06 2008-08-04 update Author '13C transition lists, 1H transition lists, Assignments by Francisca Jofre' bmse000509 7 . . 2009-06-05 2008-08-04 update Author 'Updated data with new 13C reference' bmse000509 8 . . 2009-06-18 2008-08-04 update Author 'removed previous assignments,' bmse000509 9 . . 2009-06-18 2008-08-04 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000509 10 . . 2009-07-20 2008-08-04 update BMRB 'Updated the InChI string to match PubChem' bmse000509 11 . . 2010-02-12 2008-08-04 update Author 'updated peak lists and data because of new referencing' bmse000509 12 . . 2010-11-11 2008-08-04 update BMRB 'Reset sweep widths to those found in parameter files' bmse000509 13 . . 2010-11-30 2008-08-04 update BMRB 'Added 2 PDB IDs to Chem_comp_db_link' bmse000509 14 . . 2011-03-04 2008-08-04 update BMRB 'Fixed peak list ID issue' bmse000509 15 . . 2011-04-04 2008-08-04 update BMRB 'Added Provenance tag to chem_comp' bmse000509 16 . . 2011-04-11 2008-08-04 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000509 17 . . 2011-09-09 2008-08-04 update BMRB 'Brought up to date with latest Dictionary' bmse000509 18 . . 2011-09-21 2008-08-04 update BMRB 'Standardized Experiment_file data paths' bmse000509 19 . . 2011-09-21 2008-08-04 update BMRB 'Added base dir to data file path' bmse000509 20 . . 2011-12-14 2008-08-04 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000509 21 . . 2012-09-13 2008-08-04 update BMRB 'Added PubChem SID 85165290 to database loop' bmse000509 22 . . 2012-10-17 2008-08-04 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000509 23 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000509 24 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000509 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000509 _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. bmse000509 1 2 T. Barrett T. ? bmse000509 1 3 D. Benson D. A. bmse000509 1 4 S. Bryant S. H. bmse000509 1 5 K. Canese K. ? bmse000509 1 6 V. Chetvenin V. ? bmse000509 1 7 D. Church D. M. bmse000509 1 8 M. DiCuccio M. ? bmse000509 1 9 R. Edgar R. ? bmse000509 1 10 S. Federhen S. ? bmse000509 1 11 L. Geer L. Y. bmse000509 1 12 W. Helmberg W. ? bmse000509 1 13 Y. Kapustin Y. ? bmse000509 1 14 D. Kenton D. L. bmse000509 1 15 O. Khovayko O. ? bmse000509 1 16 D. Lipman D. J. bmse000509 1 17 T. Madden T. L. bmse000509 1 18 D. Maglott D. R. bmse000509 1 19 J. Ostell J. ? bmse000509 1 20 K. Pruitt K. D. bmse000509 1 21 G. Schuler G. D. bmse000509 1 22 L. Schriml L. M. bmse000509 1 23 E. Sequeira E. ? bmse000509 1 24 S. Sherry S. T. bmse000509 1 25 K. Sirotkin K. ? bmse000509 1 26 A. Souvorov A. ? bmse000509 1 27 G. Starchenko G. ? bmse000509 1 28 T. Suzek T. O. bmse000509 1 29 R. Tatusov R. ? bmse000509 1 30 T. Tatusova T. A. bmse000509 1 31 L. Bagner L. ? bmse000509 1 32 E. Yaschenko E. ? bmse000509 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000509 _Assembly.ID 1 _Assembly.Name 'Dodecanoic 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 Dodecanoic-acid 1 $Dodecanoic-acid yes native no no bmse000509 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Dodecanoic-acid _Entity.Sf_category entity _Entity.Sf_framecode Dodecanoic-acid _Entity.Entry_ID bmse000509 _Entity.ID 1 _Entity.Name Dodecanoic-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 bmse000509 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 bmse000509 _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 $Dodecanoic-acid n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000509 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 bmse000509 _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 $Dodecanoic-acid 'chemical synthesis' bmse000509 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 bmse000509 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'Dodecanoic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000509 _Chem_comp.InChI_code InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C12 H24 O2' _Chem_comp.Formula_weight 200.31776 _Chem_comp.Formula_mono_iso_wt_nat 200.1776300146 _Chem_comp.Formula_mono_iso_wt_13C 212.2178880682 _Chem_comp.Formula_mono_iso_wt_15N 200.1776300146 _Chem_comp.Formula_mono_iso_wt_13C_15N 212.2178880682 _Chem_comp.Image_file_name bmse000509.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000509.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 'Undecane-1-carboxylic acid' synonym bmse000509 1 'Coconut oil fatty acids' synonym bmse000509 1 LAP synonym bmse000509 1 N-dodecanoate synonym bmse000509 1 DAO synonym bmse000509 1 'Dodecanoic (lauric) acid' synonym bmse000509 1 'DODECANOIC ACID (LAURIC ACID)' synonym bmse000509 1 '1-Undecanecarboxylic acid' synonym bmse000509 1 ABL synonym bmse000509 1 'Dodecanoic acid' synonym bmse000509 1 'Lauric Acid' synonym bmse000509 1 'Hydrofol acid 1295' synonym bmse000509 1 'lauric acid' synonym bmse000509 1 'Hydrofol acid 1255' synonym bmse000509 1 'Ninol AA62 Extra' synonym bmse000509 1 'N-dodecanoic acid' synonym bmse000509 1 'Duodecyclic acid' synonym bmse000509 1 'Dodecanoic acid (lauric acid)' synonym bmse000509 1 'LAURIC ACID' synonym bmse000509 1 Laurinsaeure synonym bmse000509 1 'Vulvic acid' synonym bmse000509 1 'Dodecylic acid' synonym bmse000509 1 LAU synonym bmse000509 1 Dodecylcarboxylate synonym bmse000509 1 'Duodecylic acid' synonym bmse000509 1 'Lauric acid' synonym bmse000509 1 CH3-[CH2]10-COOH synonym bmse000509 1 'Dodecoic acid' synonym bmse000509 1 'Lauric acid, pure' synonym bmse000509 1 'Neo-Fat 12' synonym bmse000509 1 'Neo-fat 12-43' synonym bmse000509 1 'n-dodecanoic acid' synonym bmse000509 1 'n-Dodecanoic acid' synonym bmse000509 1 MYR synonym bmse000509 1 'Laurostearic acid' synonym bmse000509 1 'DODECANOIC ACID' synonym bmse000509 1 'dodecanoic acid' synonym bmse000509 1 'dodecoic acid' synonym bmse000509 1 'Lauric acid (natural)' synonym bmse000509 1 Dodecanoate synonym bmse000509 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/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) INCHI na na bmse000509 1 InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) INCHI ALATIS 3.003 bmse000509 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 'dodecanoic acid' PUBCHEM_IUPAC_NAME bmse000509 1 'lauric acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000509 1 'dodecanoic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000509 1 'dodecanoic acid' PUBCHEM_IUPAC_CAS_NAME bmse000509 1 'dodecanoic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000509 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCCCCCCCCCCC(=O)O bmse000509 1 isomeric CCCCCCCCCCCC(=O)O bmse000509 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O13 O 2.5369 0.7500 1 bmse000509 1 O14 O 3.4030 -0.7500 2 bmse000509 1 C6 C 8.5991 0.2500 3 bmse000509 1 C7 C 7.7331 0.7500 4 bmse000509 1 C5 C 9.4651 0.7500 5 bmse000509 1 C8 C 6.8671 0.2500 6 bmse000509 1 C4 C 10.3312 0.2500 7 bmse000509 1 C9 C 6.0010 0.7500 8 bmse000509 1 C3 C 11.1972 0.7500 9 bmse000509 1 C10 C 5.1350 0.2500 10 bmse000509 1 C2 C 12.0632 0.2500 11 bmse000509 1 C11 C 4.2690 0.7500 12 bmse000509 1 C1 C 12.9292 0.7500 13 bmse000509 1 C12 C 3.4030 0.2500 14 bmse000509 1 H26 H 8.2006 -0.2249 15 bmse000509 1 H27 H 8.9976 -0.2249 16 bmse000509 1 H28 H 8.1316 1.2250 17 bmse000509 1 H29 H 7.3346 1.2250 18 bmse000509 1 H24 H 9.8637 1.2250 19 bmse000509 1 H25 H 9.0666 1.2250 20 bmse000509 1 H30 H 6.4685 -0.2249 21 bmse000509 1 H31 H 7.2656 -0.2249 22 bmse000509 1 H22 H 9.9326 -0.2249 23 bmse000509 1 H23 H 10.7297 -0.2249 24 bmse000509 1 H32 H 6.3996 1.2250 25 bmse000509 1 H33 H 5.6025 1.2250 26 bmse000509 1 H20 H 11.5957 1.2250 27 bmse000509 1 H21 H 10.7987 1.2250 28 bmse000509 1 H34 H 4.7365 -0.2249 29 bmse000509 1 H35 H 5.5335 -0.2249 30 bmse000509 1 H18 H 11.6647 -0.2249 31 bmse000509 1 H19 H 12.4617 -0.2249 32 bmse000509 1 H36 H 4.6675 1.2250 33 bmse000509 1 H37 H 3.8705 1.2250 34 bmse000509 1 H17 H 13.2392 0.2131 35 bmse000509 1 H15 H 13.4662 1.0600 36 bmse000509 1 H16 H 12.6192 1.2869 37 bmse000509 1 H38 H 2.0000 0.4400 38 bmse000509 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O13 O1 BMRB bmse000509 1 O14 O2 BMRB bmse000509 1 C6 C3 BMRB bmse000509 1 C7 C4 BMRB bmse000509 1 C5 C5 BMRB bmse000509 1 C8 C6 BMRB bmse000509 1 C4 C7 BMRB bmse000509 1 C9 C8 BMRB bmse000509 1 C3 C9 BMRB bmse000509 1 C10 C10 BMRB bmse000509 1 C2 C11 BMRB bmse000509 1 C11 C12 BMRB bmse000509 1 C1 C13 BMRB bmse000509 1 C12 C14 BMRB bmse000509 1 H26 H15 BMRB bmse000509 1 H27 H16 BMRB bmse000509 1 H28 H17 BMRB bmse000509 1 H29 H18 BMRB bmse000509 1 H24 H19 BMRB bmse000509 1 H25 H20 BMRB bmse000509 1 H30 H21 BMRB bmse000509 1 H31 H22 BMRB bmse000509 1 H22 H23 BMRB bmse000509 1 H23 H24 BMRB bmse000509 1 H32 H25 BMRB bmse000509 1 H33 H26 BMRB bmse000509 1 H20 H27 BMRB bmse000509 1 H21 H28 BMRB bmse000509 1 H34 H29 BMRB bmse000509 1 H35 H30 BMRB bmse000509 1 H18 H31 BMRB bmse000509 1 H19 H32 BMRB bmse000509 1 H36 H33 BMRB bmse000509 1 H37 H34 BMRB bmse000509 1 H17 H35 BMRB bmse000509 1 H15 H36 BMRB bmse000509 1 H16 H37 BMRB bmse000509 1 H38 H38 BMRB bmse000509 1 O13 O13 ALATIS bmse000509 1 O14 O14 ALATIS bmse000509 1 C6 C6 ALATIS bmse000509 1 C7 C7 ALATIS bmse000509 1 C5 C5 ALATIS bmse000509 1 C8 C8 ALATIS bmse000509 1 C4 C4 ALATIS bmse000509 1 C9 C9 ALATIS bmse000509 1 C3 C3 ALATIS bmse000509 1 C10 C10 ALATIS bmse000509 1 C2 C2 ALATIS bmse000509 1 C11 C11 ALATIS bmse000509 1 C1 C1 ALATIS bmse000509 1 C12 C12 ALATIS bmse000509 1 H26 H26 ALATIS bmse000509 1 H27 H27 ALATIS bmse000509 1 H28 H28 ALATIS bmse000509 1 H29 H29 ALATIS bmse000509 1 H24 H24 ALATIS bmse000509 1 H25 H25 ALATIS bmse000509 1 H30 H30 ALATIS bmse000509 1 H31 H31 ALATIS bmse000509 1 H22 H22 ALATIS bmse000509 1 H23 H23 ALATIS bmse000509 1 H32 H32 ALATIS bmse000509 1 H33 H33 ALATIS bmse000509 1 H20 H20 ALATIS bmse000509 1 H21 H21 ALATIS bmse000509 1 H34 H34 ALATIS bmse000509 1 H35 H35 ALATIS bmse000509 1 H18 H18 ALATIS bmse000509 1 H19 H19 ALATIS bmse000509 1 H36 H36 ALATIS bmse000509 1 H37 H37 ALATIS bmse000509 1 H17 H17 ALATIS bmse000509 1 H15 H15 ALATIS bmse000509 1 H16 H16 ALATIS bmse000509 1 H38 H38 ALATIS bmse000509 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 O13 C12 bmse000509 1 2 covalent SING O13 H38 bmse000509 1 3 covalent DOUB O14 C12 bmse000509 1 4 covalent SING C6 C7 bmse000509 1 5 covalent SING C6 C5 bmse000509 1 6 covalent SING C6 H26 bmse000509 1 7 covalent SING C6 H27 bmse000509 1 8 covalent SING C7 C8 bmse000509 1 9 covalent SING C7 H28 bmse000509 1 10 covalent SING C7 H29 bmse000509 1 11 covalent SING C5 C4 bmse000509 1 12 covalent SING C5 H24 bmse000509 1 13 covalent SING C5 H25 bmse000509 1 14 covalent SING C8 C9 bmse000509 1 15 covalent SING C8 H30 bmse000509 1 16 covalent SING C8 H31 bmse000509 1 17 covalent SING C4 C3 bmse000509 1 18 covalent SING C4 H22 bmse000509 1 19 covalent SING C4 H23 bmse000509 1 20 covalent SING C9 C10 bmse000509 1 21 covalent SING C9 H32 bmse000509 1 22 covalent SING C9 H33 bmse000509 1 23 covalent SING C3 C2 bmse000509 1 24 covalent SING C3 H20 bmse000509 1 25 covalent SING C3 H21 bmse000509 1 26 covalent SING C10 C11 bmse000509 1 27 covalent SING C10 H34 bmse000509 1 28 covalent SING C10 H35 bmse000509 1 29 covalent SING C2 C1 bmse000509 1 30 covalent SING C2 H18 bmse000509 1 31 covalent SING C2 H19 bmse000509 1 32 covalent SING C11 C12 bmse000509 1 33 covalent SING C11 H36 bmse000509 1 34 covalent SING C11 H37 bmse000509 1 35 covalent SING C1 H17 bmse000509 1 36 covalent SING C1 H15 bmse000509 1 37 covalent SING C1 H16 bmse000509 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 85165290 sid 'Dodecanoic acid' 'matching entry' bmse000509 1 no PubChem 3893 cid 'Dodecanoic acid' 'matching entry' bmse000509 1 no PubChem 24896365 sid 'Dodecanoic acid' 'matching entry' bmse000509 1 no PubChem 71199 sid 'Dodecanoic acid' 'matching entry' bmse000509 1 no PubChem 7990961 sid 'Dodecanoic acid' 'matching entry' bmse000509 1 no PubChem 48425239 sid 'Dodecanoic acid' 'matching entry' bmse000509 1 no PubChem 7849666 sid 'Dodecanoic acid' 'matching entry' bmse000509 1 no PubChem 5649 sid 'Dodecanoic acid' 'matching entry' bmse000509 1 no PubChem 587917 sid 'Dodecanoic acid' 'matching entry' bmse000509 1 no PubChem 26737419 sid 'Dodecanoic acid' 'matching entry' bmse000509 1 no PubChem 11456907 sid 'Dodecanoic acid' 'matching entry' bmse000509 1 no PubChem 10507982 sid 'Dodecanoic acid' 'matching entry' bmse000509 1 no PubChem 38279759 sid 'Dodecanoic acid' 'matching entry' bmse000509 1 no PubChem 24901205 sid 'Dodecanoic acid' 'matching entry' bmse000509 1 no PubChem 152065 sid 'Dodecanoic acid' 'matching entry' bmse000509 1 no PubChem 3718095 sid 'Dodecanoic acid' 'matching entry' bmse000509 1 no PubChem 8145220 sid 'Dodecanoic acid' 'matching entry' bmse000509 1 no PubChem 7888612 sid 'Dodecanoic acid' 'matching entry' bmse000509 1 no PubChem 3133731 sid 'Dodecanoic acid' 'matching entry' bmse000509 1 no PubChem 46505943 sid 'Dodecanoic acid' 'matching entry' bmse000509 1 no PubChem 17389665 sid 'Dodecanoic acid' 'matching entry' bmse000509 1 no 'CAS Registry' 14622-13-0 'registry number' 'Dodecanoic acid' 'matching entry' bmse000509 1 no 'CAS Registry' 4696-56-4 'registry number' 'Dodecanoic acid' 'matching entry' bmse000509 1 no 'CAS Registry' 7632-48-6 'registry number' 'Dodecanoic acid' 'matching entry' bmse000509 1 no 'CAS Registry' 629-25-4 'registry number' 'Dodecanoic acid' 'matching entry' bmse000509 1 no 'CAS Registry' 15337-60-7 'registry number' 'Dodecanoic acid' 'matching entry' bmse000509 1 no 'CAS Registry' 4040-48-6 'registry number' 'Dodecanoic acid' 'matching entry' bmse000509 1 no 'CAS Registry' 10124-65-9 'registry number' 'Dodecanoic acid' 'matching entry' bmse000509 1 no 'CAS Registry' 143-07-7 'registry number' 'Dodecanoic acid' 'matching entry' bmse000509 1 no 'CAS Registry' 8045-27-0 'registry number' 'Dodecanoic acid' 'matching entry' bmse000509 1 no 'CAS Registry' 8000-62-2 'registry number' 'Dodecanoic acid' 'matching entry' bmse000509 1 no 'CAS Registry' 203714-07-2 'registry number' 'Dodecanoic acid' 'matching entry' bmse000509 1 no 'CAS Registry' 2437-23-2 'registry number' 'Dodecanoic acid' 'matching entry' bmse000509 1 no Sigma-Aldrich W261416_ALDRICH ? 'Dodecanoic acid' 'matching entry' bmse000509 1 no ChEBI CHEBI:30805 ? 'Dodecanoic acid' 'matching entry' bmse000509 1 no ChemBank NCIOpen2_009480 ? 'Dodecanoic acid' 'matching entry' bmse000509 1 no HSDB 6814 ? 'Dodecanoic acid' 'matching entry' bmse000509 1 no ChemIDplus 000143077 ? 'Dodecanoic acid' 'matching entry' bmse000509 1 no ChemSpider 11212603 ? 'Dodecanoic acid' 'matching entry' bmse000509 1 no MMDB 59468.3 ? 'Dodecanoic acid' 'matching entry' bmse000509 1 no EINECS 205-582-1 ? 'Dodecanoic acid' 'matching entry' bmse000509 1 no CCRIS 669 ? 'Dodecanoic acid' 'matching entry' bmse000509 1 no NMRShiftDB 10008731 ? 'Dodecanoic acid' 'matching entry' bmse000509 1 no NIAID 049202 ? 'Dodecanoic acid' 'matching entry' bmse000509 1 no DTP/NCI 5026 ? 'Dodecanoic acid' 'matching entry' bmse000509 1 no 'CambridgeSoft Corporation' 5637 ? 'Dodecanoic acid' 'matching entry' bmse000509 1 no 'EPA DSSTox' 33602 ? 'Dodecanoic acid' 'matching entry' bmse000509 1 no LipidMAPS LMFA01010012 ? 'Dodecanoic acid' 'matching entry' bmse000509 1 no SMID LAU ? 'Dodecanoic acid' 'matching entry' bmse000509 1 no DrugBank DB03017 ? 'Dodecanoic acid' 'matching entry' bmse000509 1 no KEGG C02679 'compound ID' 'Dodecanoic acid' 'matching entry' bmse000509 1 no 'Beilstein Handbook Reference' 4-02-00-01082 ? 'Dodecanoic acid' 'matching entry' bmse000509 1 no NCGC NCGC00090919-01 ? 'Dodecanoic acid' 'matching entry' bmse000509 1 no 'NIST Chemistry WebBook' 2756786499 ? 'Dodecanoic acid' 'matching entry' bmse000509 1 yes MMCD cq_01637 ? 'Dodecanoic acid' 'matching entry' bmse000509 1 yes MDL MFCD00002736 ? 'Dodecanoic acid' 'matching entry' bmse000509 1 no PDB DAO 'Chemical Component' 'Dodecanoic acid' 'matching entry' bmse000509 1 no PDB LAU 'Chemical Component' 'Dodecanoic acid' 'matching entry' bmse000509 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 bmse000509 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000509 _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 'Dodecanoic acid' 'natural abundance' 1 $Dodecanoic-acid Solute Saturated 1 Sigma 'dodecanoic acid' n/a bmse000509 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000509 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000509 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 bmse000509 _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 bmse000509 1 temperature 298 K bmse000509 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000509 _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' bmse000509 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000509 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000509 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000509 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000509 2 Processing bmse000509 2 'Data analysis' bmse000509 2 'Peak picking' bmse000509 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000509 _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' bmse000509 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000509 3 'Peak picking' bmse000509 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000509 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000509 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000509 4 'Peak picking' bmse000509 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000509 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000509 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000509 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000509 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000509 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000509 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000509 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000509 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000509 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000509 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 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000509 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000509 1 2 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000509 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000509 1 3 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000509 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000509 1 4 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000509 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000509 1 5 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000509 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000509 1 6 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000509 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000509 1 7 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000509 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000509 1 8 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000509 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000509 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 bmse000509 _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 bmse000509 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000509 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 bmse000509 _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 bmse000509 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000509 1 3 '1D 13C' 1 $sample_1 bmse000509 1 4 '1D DEPT90' 1 $sample_1 bmse000509 1 5 '1D DEPT135' 1 $sample_1 bmse000509 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000509 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000509 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000509 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 bmse000509 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 C6 C 13 31.905 4 C3 bmse000509 1 2 1 1 1 C7 C 13 29.594 4 C4 bmse000509 1 3 1 1 1 C5 C 13 29.429 4 C5 bmse000509 1 4 1 1 1 C8 C 13 29.331 4 C6 bmse000509 1 5 1 1 1 C4 C 13 29.239 4 C7 bmse000509 1 6 1 1 1 C9 C 13 29.054 4 C8 bmse000509 1 7 1 1 1 C3 C 13 31.905 4 C9 bmse000509 1 8 1 1 1 C10 C 13 24.668 1 C10 bmse000509 1 9 1 1 1 C2 C 13 22.685 1 C11 bmse000509 1 10 1 1 1 C11 C 13 34.052 1 C12 bmse000509 1 11 1 1 1 C1 C 13 14.118 1 C13 bmse000509 1 12 1 1 1 C12 C 13 180.151 1 C14 bmse000509 1 13 1 1 1 H26 H 1 1.260 4 H15 bmse000509 1 14 1 1 1 H27 H 1 1.260 4 H16 bmse000509 1 15 1 1 1 H28 H 1 1.260 4 H17 bmse000509 1 16 1 1 1 H29 H 1 1.260 4 H18 bmse000509 1 17 1 1 1 H24 H 1 1.260 4 H19 bmse000509 1 18 1 1 1 H25 H 1 1.260 4 H20 bmse000509 1 19 1 1 1 H30 H 1 1.260 4 H21 bmse000509 1 20 1 1 1 H31 H 1 1.260 4 H22 bmse000509 1 21 1 1 1 H22 H 1 1.260 4 H23 bmse000509 1 22 1 1 1 H23 H 1 1.260 4 H24 bmse000509 1 23 1 1 1 H32 H 1 1.260 4 H25 bmse000509 1 24 1 1 1 H33 H 1 1.260 4 H26 bmse000509 1 25 1 1 1 H20 H 1 1.260 4 H27 bmse000509 1 26 1 1 1 H21 H 1 1.260 4 H28 bmse000509 1 27 1 1 1 H34 H 1 1.631 1 H29 bmse000509 1 28 1 1 1 H35 H 1 1.631 1 H30 bmse000509 1 29 1 1 1 H18 H 1 1.260 4 H31 bmse000509 1 30 1 1 1 H19 H 1 1.260 4 H32 bmse000509 1 31 1 1 1 H36 H 1 2.348 1 H33 bmse000509 1 32 1 1 1 H37 H 1 2.348 1 H34 bmse000509 1 33 1 1 1 H17 H 1 0.880 1 H35 bmse000509 1 34 1 1 1 H15 H 1 0.880 1 H36 bmse000509 1 35 1 1 1 H16 H 1 0.880 1 H37 bmse000509 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 bmse000509 1 1 2 bmse000509 1 1 3 bmse000509 1 1 4 bmse000509 1 1 5 bmse000509 1 1 6 bmse000509 1 1 7 bmse000509 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 bmse000509 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 4807.69230769231 bmse000509 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 bmse000509 1 4 $software_4 bmse000509 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000509 1 2 bmse000509 1 3 bmse000509 1 4 bmse000509 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 2 integration bmse000509 1 2 2 integration bmse000509 1 3 16 integration bmse000509 1 4 3 integration bmse000509 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 2.348 t bmse000509 1 2 1 1.631 qn bmse000509 1 3 1 1.260 m bmse000509 1 4 1 0.880 t bmse000509 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 2.348 1 1 1 H36 ? bmse000509 1 1 1 2.348 1 1 1 H37 ? bmse000509 1 2 1 1.631 1 1 1 H34 ? bmse000509 1 2 1 1.631 1 1 1 H35 ? bmse000509 1 3 1 1.260 1 1 1 H26 'broad peak' bmse000509 1 3 1 1.260 1 1 1 H27 'broad peak' bmse000509 1 3 1 1.260 1 1 1 H28 'broad peak' bmse000509 1 3 1 1.260 1 1 1 H29 'broad peak' bmse000509 1 3 1 1.260 1 1 1 H24 'broad peak' bmse000509 1 3 1 1.260 1 1 1 H25 'broad peak' bmse000509 1 3 1 1.260 1 1 1 H30 'broad peak' bmse000509 1 3 1 1.260 1 1 1 H31 'broad peak' bmse000509 1 3 1 1.260 1 1 1 H22 'broad peak' bmse000509 1 3 1 1.260 1 1 1 H23 'broad peak' bmse000509 1 3 1 1.260 1 1 1 H32 'broad peak' bmse000509 1 3 1 1.260 1 1 1 H33 'broad peak' bmse000509 1 3 1 1.260 1 1 1 H20 'broad peak' bmse000509 1 3 1 1.260 1 1 1 H21 'broad peak' bmse000509 1 3 1 1.260 1 1 1 H18 'broad peak' bmse000509 1 3 1 1.260 1 1 1 H19 'broad peak' bmse000509 1 4 1 0.880 1 1 1 H17 ? bmse000509 1 4 1 0.880 1 1 1 H15 ? bmse000509 1 4 1 0.880 1 1 1 H16 ? bmse000509 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000509 1 2 bmse000509 1 3 bmse000509 1 4 bmse000509 1 5 bmse000509 1 6 bmse000509 1 7 bmse000509 1 8 bmse000509 1 9 bmse000509 1 10 bmse000509 1 11 bmse000509 1 12 bmse000509 1 13 bmse000509 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 10.998 Height bmse000509 1 2 20.785 Height bmse000509 1 3 12.360 Height bmse000509 1 4 1.846 Height bmse000509 1 5 6.421 Height bmse000509 1 6 9.247 Height bmse000509 1 7 7.379 Height bmse000509 1 8 2.549 Height bmse000509 1 9 19.383 Height bmse000509 1 10 99.504 Height bmse000509 1 11 11.982 Height bmse000509 1 12 27.804 Height bmse000509 1 13 12.761 Height bmse000509 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 2.366 bmse000509 1 2 1 2.348 bmse000509 1 3 1 2.329 bmse000509 1 4 1 1.668 bmse000509 1 5 1 1.649 bmse000509 1 6 1 1.632 bmse000509 1 7 1 1.613 bmse000509 1 8 1 1.595 bmse000509 1 9 1 1.300 bmse000509 1 10 1 1.259 bmse000509 1 11 1 0.897 bmse000509 1 12 1 0.880 bmse000509 1 13 1 0.863 bmse000509 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 bmse000509 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 24038.4615384615 bmse000509 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 bmse000509 2 4 $software_4 bmse000509 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000509 2 2 bmse000509 2 3 bmse000509 2 4 bmse000509 2 5 bmse000509 2 6 bmse000509 2 7 bmse000509 2 8 bmse000509 2 9 bmse000509 2 10 bmse000509 2 11 bmse000509 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 180.151 bmse000509 2 2 1 34.052 bmse000509 2 3 1 31.905 bmse000509 2 4 1 29.594 bmse000509 2 5 1 29.429 bmse000509 2 6 1 29.331 bmse000509 2 7 1 29.239 bmse000509 2 8 1 29.054 bmse000509 2 9 1 24.668 bmse000509 2 10 1 22.685 bmse000509 2 11 1 14.118 bmse000509 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 1 180.151 1 1 1 C12 bmse000509 2 2 1 34.052 1 1 1 C11 bmse000509 2 3 1 31.905 1 1 1 C6 bmse000509 2 3 1 31.905 1 1 1 C7 bmse000509 2 3 1 31.905 1 1 1 C5 bmse000509 2 3 1 31.905 1 1 1 C8 bmse000509 2 3 1 31.905 1 1 1 C4 bmse000509 2 3 1 31.905 1 1 1 C9 bmse000509 2 3 1 31.905 1 1 1 C3 bmse000509 2 4 1 29.594 1 1 1 C6 bmse000509 2 4 1 29.594 1 1 1 C7 bmse000509 2 4 1 29.594 1 1 1 C5 bmse000509 2 4 1 29.594 1 1 1 C8 bmse000509 2 4 1 29.594 1 1 1 C4 bmse000509 2 4 1 29.594 1 1 1 C9 bmse000509 2 4 1 29.594 1 1 1 C3 bmse000509 2 5 1 29.429 1 1 1 C6 bmse000509 2 5 1 29.429 1 1 1 C7 bmse000509 2 5 1 29.429 1 1 1 C5 bmse000509 2 5 1 29.429 1 1 1 C8 bmse000509 2 5 1 29.429 1 1 1 C4 bmse000509 2 5 1 29.429 1 1 1 C9 bmse000509 2 5 1 29.429 1 1 1 C3 bmse000509 2 6 1 29.331 1 1 1 C6 bmse000509 2 6 1 29.331 1 1 1 C7 bmse000509 2 6 1 29.331 1 1 1 C5 bmse000509 2 6 1 29.331 1 1 1 C8 bmse000509 2 6 1 29.331 1 1 1 C4 bmse000509 2 6 1 29.331 1 1 1 C9 bmse000509 2 6 1 29.331 1 1 1 C3 bmse000509 2 7 1 29.239 1 1 1 C6 bmse000509 2 7 1 29.239 1 1 1 C7 bmse000509 2 7 1 29.239 1 1 1 C5 bmse000509 2 7 1 29.239 1 1 1 C8 bmse000509 2 7 1 29.239 1 1 1 C4 bmse000509 2 7 1 29.239 1 1 1 C9 bmse000509 2 7 1 29.239 1 1 1 C3 bmse000509 2 8 1 29.054 1 1 1 C6 bmse000509 2 8 1 29.054 1 1 1 C7 bmse000509 2 8 1 29.054 1 1 1 C5 bmse000509 2 8 1 29.054 1 1 1 C8 bmse000509 2 8 1 29.054 1 1 1 C4 bmse000509 2 8 1 29.054 1 1 1 C9 bmse000509 2 8 1 29.054 1 1 1 C3 bmse000509 2 9 1 24.668 1 1 1 C10 bmse000509 2 10 1 22.685 1 1 1 C2 bmse000509 2 11 1 14.118 1 1 1 C1 bmse000509 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000509 2 2 bmse000509 2 3 bmse000509 2 4 bmse000509 2 5 bmse000509 2 6 bmse000509 2 7 bmse000509 2 8 bmse000509 2 9 bmse000509 2 10 bmse000509 2 11 bmse000509 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 19.667 Height bmse000509 2 2 56.435 Height bmse000509 2 3 55.813 Height bmse000509 2 4 110.297 Height bmse000509 2 5 54.534 Height bmse000509 2 6 64.724 Height bmse000509 2 7 64.479 Height bmse000509 2 8 66.109 Height bmse000509 2 9 65.596 Height bmse000509 2 10 38.720 Height bmse000509 2 11 36.208 Height bmse000509 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 1 180.152 bmse000509 2 2 1 34.063 bmse000509 2 3 1 31.925 bmse000509 2 4 1 29.611 bmse000509 2 5 1 29.440 bmse000509 2 6 1 29.351 bmse000509 2 7 1 29.253 bmse000509 2 8 1 29.074 bmse000509 2 9 1 24.691 bmse000509 2 10 1 22.704 bmse000509 2 11 1 14.132 bmse000509 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 bmse000509 _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' 24038.4615384615 bmse000509 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 bmse000509 3 4 $software_4 bmse000509 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000509 3 2 bmse000509 3 3 bmse000509 3 4 bmse000509 3 5 bmse000509 3 6 bmse000509 3 7 bmse000509 3 8 bmse000509 3 9 bmse000509 3 10 bmse000509 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 34.052 negative bmse000509 3 2 1 31.905 negative bmse000509 3 3 1 29.594 negative bmse000509 3 4 1 29.429 negative bmse000509 3 5 1 29.331 negative bmse000509 3 6 1 29.239 negative bmse000509 3 7 1 29.054 negative bmse000509 3 8 1 24.668 negative bmse000509 3 9 1 22.685 negative bmse000509 3 10 1 14.118 positive bmse000509 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 34.052 1 1 1 C11 bmse000509 3 2 1 31.905 1 1 1 C6 bmse000509 3 2 1 31.905 1 1 1 C7 bmse000509 3 2 1 31.905 1 1 1 C5 bmse000509 3 2 1 31.905 1 1 1 C8 bmse000509 3 2 1 31.905 1 1 1 C4 bmse000509 3 2 1 31.905 1 1 1 C9 bmse000509 3 2 1 31.905 1 1 1 C3 bmse000509 3 3 1 29.594 1 1 1 C6 bmse000509 3 3 1 29.594 1 1 1 C7 bmse000509 3 3 1 29.594 1 1 1 C5 bmse000509 3 3 1 29.594 1 1 1 C8 bmse000509 3 3 1 29.594 1 1 1 C4 bmse000509 3 3 1 29.594 1 1 1 C9 bmse000509 3 3 1 29.594 1 1 1 C3 bmse000509 3 4 1 29.429 1 1 1 C6 bmse000509 3 4 1 29.429 1 1 1 C7 bmse000509 3 4 1 29.429 1 1 1 C5 bmse000509 3 4 1 29.429 1 1 1 C8 bmse000509 3 4 1 29.429 1 1 1 C4 bmse000509 3 4 1 29.429 1 1 1 C9 bmse000509 3 4 1 29.429 1 1 1 C3 bmse000509 3 5 1 29.331 1 1 1 C6 bmse000509 3 5 1 29.331 1 1 1 C7 bmse000509 3 5 1 29.331 1 1 1 C5 bmse000509 3 5 1 29.331 1 1 1 C8 bmse000509 3 5 1 29.331 1 1 1 C4 bmse000509 3 5 1 29.331 1 1 1 C9 bmse000509 3 5 1 29.331 1 1 1 C3 bmse000509 3 6 1 29.239 1 1 1 C6 bmse000509 3 6 1 29.239 1 1 1 C7 bmse000509 3 6 1 29.239 1 1 1 C5 bmse000509 3 6 1 29.239 1 1 1 C8 bmse000509 3 6 1 29.239 1 1 1 C4 bmse000509 3 6 1 29.239 1 1 1 C9 bmse000509 3 6 1 29.239 1 1 1 C3 bmse000509 3 7 1 29.054 1 1 1 C6 bmse000509 3 7 1 29.054 1 1 1 C7 bmse000509 3 7 1 29.054 1 1 1 C5 bmse000509 3 7 1 29.054 1 1 1 C8 bmse000509 3 7 1 29.054 1 1 1 C4 bmse000509 3 7 1 29.054 1 1 1 C9 bmse000509 3 7 1 29.054 1 1 1 C3 bmse000509 3 8 1 24.668 1 1 1 C10 bmse000509 3 9 1 22.685 1 1 1 C2 bmse000509 3 10 1 14.118 1 1 1 C1 bmse000509 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 bmse000509 _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' 4807.69230769231 bmse000509 4 2 C 13 'Full C' 17706.9499778663 bmse000509 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 bmse000509 4 3 $software_3 bmse000509 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000509 4 2 bmse000509 4 3 bmse000509 4 4 bmse000509 4 5 bmse000509 4 6 bmse000509 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 bmse000509 4 1 2 33.844 bmse000509 4 2 1 1.262 bmse000509 4 2 2 31.656 bmse000509 4 3 1 1.275 bmse000509 4 3 2 29.261 bmse000509 4 4 1 1.635 bmse000509 4 4 2 24.440 bmse000509 4 5 1 1.277 bmse000509 4 5 2 22.459 bmse000509 4 6 1 0.883 bmse000509 4 6 2 13.922 bmse000509 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 H36 ? bmse000509 4 1 1 2.349 1 1 1 H37 ? bmse000509 4 1 2 33.844 1 1 1 C11 'Long range coupling with peak(s) to c10' bmse000509 4 2 1 1.262 1 1 1 H26 ? bmse000509 4 2 1 1.262 1 1 1 H27 ? bmse000509 4 2 1 1.262 1 1 1 H28 ? bmse000509 4 2 1 1.262 1 1 1 H29 ? bmse000509 4 2 1 1.262 1 1 1 H24 ? bmse000509 4 2 1 1.262 1 1 1 H25 ? bmse000509 4 2 1 1.262 1 1 1 H30 ? bmse000509 4 2 1 1.262 1 1 1 H31 ? bmse000509 4 2 1 1.262 1 1 1 H22 ? bmse000509 4 2 1 1.262 1 1 1 H23 ? bmse000509 4 2 1 1.262 1 1 1 H32 ? bmse000509 4 2 1 1.262 1 1 1 H33 ? bmse000509 4 2 1 1.262 1 1 1 H20 ? bmse000509 4 2 1 1.262 1 1 1 H21 ? bmse000509 4 2 1 1.262 1 1 1 H18 ? bmse000509 4 2 1 1.262 1 1 1 H19 ? bmse000509 4 2 2 31.656 1 1 1 C6 ? bmse000509 4 2 2 31.656 1 1 1 C7 ? bmse000509 4 2 2 31.656 1 1 1 C5 ? bmse000509 4 2 2 31.656 1 1 1 C8 ? bmse000509 4 2 2 31.656 1 1 1 C4 ? bmse000509 4 2 2 31.656 1 1 1 C9 ? bmse000509 4 2 2 31.656 1 1 1 C3 ? bmse000509 4 3 1 1.275 1 1 1 H26 ? bmse000509 4 3 1 1.275 1 1 1 H27 ? bmse000509 4 3 1 1.275 1 1 1 H28 ? bmse000509 4 3 1 1.275 1 1 1 H29 ? bmse000509 4 3 1 1.275 1 1 1 H24 ? bmse000509 4 3 1 1.275 1 1 1 H25 ? bmse000509 4 3 1 1.275 1 1 1 H30 ? bmse000509 4 3 1 1.275 1 1 1 H31 ? bmse000509 4 3 1 1.275 1 1 1 H22 ? bmse000509 4 3 1 1.275 1 1 1 H23 ? bmse000509 4 3 1 1.275 1 1 1 H32 ? bmse000509 4 3 1 1.275 1 1 1 H33 ? bmse000509 4 3 1 1.275 1 1 1 H20 ? bmse000509 4 3 1 1.275 1 1 1 H21 ? bmse000509 4 3 1 1.275 1 1 1 H18 ? bmse000509 4 3 1 1.275 1 1 1 H19 ? bmse000509 4 3 2 29.261 1 1 1 C6 'Broad peak' bmse000509 4 3 2 29.261 1 1 1 C7 'Broad peak' bmse000509 4 3 2 29.261 1 1 1 C5 'Broad peak' bmse000509 4 3 2 29.261 1 1 1 C8 'Broad peak' bmse000509 4 3 2 29.261 1 1 1 C4 'Broad peak' bmse000509 4 3 2 29.261 1 1 1 C9 'Broad peak' bmse000509 4 3 2 29.261 1 1 1 C3 'Broad peak' bmse000509 4 4 1 1.635 1 1 1 H34 ? bmse000509 4 4 1 1.635 1 1 1 H35 ? bmse000509 4 4 2 24.440 1 1 1 C10 ? bmse000509 4 5 1 1.277 1 1 1 H26 ? bmse000509 4 5 1 1.277 1 1 1 H27 ? bmse000509 4 5 1 1.277 1 1 1 H28 ? bmse000509 4 5 1 1.277 1 1 1 H29 ? bmse000509 4 5 1 1.277 1 1 1 H24 ? bmse000509 4 5 1 1.277 1 1 1 H25 ? bmse000509 4 5 1 1.277 1 1 1 H30 ? bmse000509 4 5 1 1.277 1 1 1 H31 ? bmse000509 4 5 1 1.277 1 1 1 H22 ? bmse000509 4 5 1 1.277 1 1 1 H23 ? bmse000509 4 5 1 1.277 1 1 1 H32 ? bmse000509 4 5 1 1.277 1 1 1 H33 ? bmse000509 4 5 1 1.277 1 1 1 H20 ? bmse000509 4 5 1 1.277 1 1 1 H21 ? bmse000509 4 5 1 1.277 1 1 1 H18 ? bmse000509 4 5 1 1.277 1 1 1 H19 ? bmse000509 4 5 2 22.459 1 1 1 C2 ? bmse000509 4 6 1 0.883 1 1 1 H17 ? bmse000509 4 6 1 0.883 1 1 1 H15 ? bmse000509 4 6 1 0.883 1 1 1 H16 ? bmse000509 4 6 2 13.922 1 1 1 C1 'Long range coupling with peak(s) to c11' bmse000509 4 stop_ save_