data_bmse000134 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000134 _Entry.Title ethacrynic_acid _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000134 _Entry.BMRB_internal_directory_name ethacrynic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000134 2 Ian Lewis ? bmse000134 3 Gareth Westler ? bmse000134 4 Mark Anderson E. bmse000134 5 John Markley L. bmse000134 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 bmse000134 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000134 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 8 bmse000134 '1H chemical shifts' 11 bmse000134 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 . . 2006-02-23 2006-02-23 original BMRB 'Original spectra from MMC' bmse000134 2 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000134 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000134 4 . . 2007-10-03 2006-02-23 update Author 'Transitions and assignments provided by Gareth Westler' bmse000134 5 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000134 6 . . 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000134 7 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000134 8 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000134 9 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000134 10 . . 2010-11-09 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000134 11 . . 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000134 12 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000134 13 . . 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000134 14 . . 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000134 15 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000134 16 . . 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000134 17 . . 2011-12-08 2006-02-23 update BMRB 'Changing chemcomp name from ethacrynic acid for database consistency' bmse000134 18 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000134 19 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164965 to database loop' bmse000134 20 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000134 21 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000134 22 . . 2018-07-10 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000134 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000134 _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. bmse000134 1 2 T. Barrett T. ? bmse000134 1 3 D. Benson D. A. bmse000134 1 4 S. Bryant S. H. bmse000134 1 5 K. Canese K. ? bmse000134 1 6 V. Chetvenin V. ? bmse000134 1 7 D. Church D. M. bmse000134 1 8 M. DiCuccio M. ? bmse000134 1 9 R. Edgar R. ? bmse000134 1 10 S. Federhen S. ? bmse000134 1 11 L. Geer L. Y. bmse000134 1 12 W. Helmberg W. ? bmse000134 1 13 Y. Kapustin Y. ? bmse000134 1 14 D. Kenton D. L. bmse000134 1 15 O. Khovayko O. ? bmse000134 1 16 D. Lipman D. J. bmse000134 1 17 T. Madden T. L. bmse000134 1 18 D. Maglott D. R. bmse000134 1 19 J. Ostell J. ? bmse000134 1 20 K. Pruitt K. D. bmse000134 1 21 G. Schuler G. D. bmse000134 1 22 L. Schriml L. M. bmse000134 1 23 E. Sequeira E. ? bmse000134 1 24 S. Sherry S. T. bmse000134 1 25 K. Sirotkin K. ? bmse000134 1 26 A. Souvorov A. ? bmse000134 1 27 G. Starchenko G. ? bmse000134 1 28 T. Suzek T. O. bmse000134 1 29 R. Tatusov R. ? bmse000134 1 30 T. Tatusova T. A. bmse000134 1 31 L. Bagner L. ? bmse000134 1 32 E. Yaschenko E. ? bmse000134 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000134 _Assembly.ID 1 _Assembly.Name 'Ethacrynic 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 ethacrynic_acid 1 $ethacrynic_acid yes native no no bmse000134 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ethacrynic_acid _Entity.Sf_category entity _Entity.Sf_framecode ethacrynic_acid _Entity.Entry_ID bmse000134 _Entity.ID 1 _Entity.Name 'ethacrynic 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 bmse000134 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 bmse000134 _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 $ethacrynic_acid n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000134 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 bmse000134 _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 $ethacrynic_acid 'chemical synthesis' bmse000134 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 bmse000134 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'Ethacrynic acid' _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17) _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C13 H12 O4 Cl2' _Chem_comp.Formula_weight 303.1379800000 _Chem_comp.Formula_mono_iso_wt_nat 302.011264294 _Chem_comp.Formula_mono_iso_wt_13C 315.054877185 _Chem_comp.Formula_mono_iso_wt_15N 302.011264294 _Chem_comp.Formula_mono_iso_wt_13C_15N 315.054877185 _Chem_comp.Image_file_name bmse000134.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000134.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 Mingit synonym bmse000134 1 'Kyselina ethakrynova [Czech]' synonym bmse000134 1 'Kyselina 4-(2-(1-butenyl)karbonyl)-2,3-dichlorfenoxyoctova [Czech]' synonym bmse000134 1 'Etakrinic acid' synonym bmse000134 1 'Ethacrinique (acide)' synonym bmse000134 1 'Ethacrynic acid [USAN:BAN]' synonym bmse000134 1 Edecrina synonym bmse000134 1 'Acide etacrynique [INN-French]' synonym bmse000134 1 'Acetic acid, (2,3-dichloro-4-(2-methylenebutyryl)phenoxy)-' synonym bmse000134 1 Endecril synonym bmse000134 1 Ethacrynate synonym bmse000134 1 Hidromedin synonym bmse000134 1 '(2,3-Dichloro-4-(2-methylene-1-oxobutyl)phenoxy)acetic acid' synonym bmse000134 1 '(4-(2-Methylenebutyryl)-2,3-dichlorophenoxy)acetic acid' synonym bmse000134 1 'Acidum etacrynicum [INN-Latin]' synonym bmse000134 1 '2,3-Dichloro-4-(2-methylenebutyl)phenoxyacetic acid' synonym bmse000134 1 Edecril synonym bmse000134 1 'Etacrinic acid' synonym bmse000134 1 Hydromedin synonym bmse000134 1 MK-595 synonym bmse000134 1 Taladren synonym bmse000134 1 Edecrin synonym bmse000134 1 'Acetic acid, (2,3-dichloro-4-(2-methylene-1-oxobutyl)phenoxy)-' synonym bmse000134 1 'Methylenebutyrylphenoxyacetic acid' synonym bmse000134 1 'Acido etacrinico [INN-Spanish]' synonym bmse000134 1 'ETHACRYNIC ACID' synonym bmse000134 1 Crinuryl synonym bmse000134 1 Reomax synonym bmse000134 1 '2,3-Dichloro-4-(2-methylenebutyryl)phenoxy acetic acid' synonym bmse000134 1 'Methylenebutyryl phenoxyacetic acid' synonym bmse000134 1 'Etacrynic Acid' synonym bmse000134 1 'Etacrynic acid' synonym bmse000134 1 Uregit synonym bmse000134 1 '(2,3-Dichloro-4-(2-methylenebutyryl)phenoxy)acetic acid' synonym bmse000134 1 Otacril synonym bmse000134 1 'Ethacrynic acid' synonym bmse000134 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/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17) ; INCHI na na bmse000134 1 InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17) INCHI ALATIS 3.003 bmse000134 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID '2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid' IUPAC bmse000134 1 '2-[2,3-dichloro-4-(2-ethylacryloyl)phenoxy]acetic acid' IUPAC_TRADITIONAL bmse000134 1 '2-[2,3-dichloro-4-(2-methylene-1-oxo-butyl)phenoxy]acetic acid' IUPAC_CAS bmse000134 1 '2-[2,3-dichloro-4-(2-methylenebutanoyl)phenoxy]acetic acid' IUPAC_OPENEYE bmse000134 1 '2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]ethanoic acid' IUPAC_SYSTEMATIC bmse000134 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl bmse000134 1 canonical CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl bmse000134 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 C1 C 5.4641 4.3100 1 bmse000134 1 C2 C 5.4641 2.3100 2 bmse000134 1 C4 C 4.5981 0.8100 3 bmse000134 1 C5 C 4.5981 -0.1900 4 bmse000134 1 C3 C 4.5981 3.8100 5 bmse000134 1 C6 C 4.5981 -2.1900 6 bmse000134 1 C8 C 3.7321 1.3100 7 bmse000134 1 C9 C 3.7321 -0.6900 8 bmse000134 1 C11 C 2.8660 0.8100 9 bmse000134 1 C12 C 2.8660 -0.1900 10 bmse000134 1 C7 C 4.5981 2.8100 11 bmse000134 1 C10 C 4.5981 -3.1900 12 bmse000134 1 C13 C 3.7321 2.3100 13 bmse000134 1 O16 O 5.4641 -3.6900 14 bmse000134 1 O17 O 3.7321 -3.6900 15 bmse000134 1 O18 O 2.8660 2.8100 16 bmse000134 1 O19 O 3.7321 -1.6900 17 bmse000134 1 Cl14 Cl 2.0000 1.3100 18 bmse000134 1 Cl15 Cl 2.0000 -0.6900 19 bmse000134 1 H22 H 5.7741 3.7731 20 bmse000134 1 H20 H 6.0010 4.6200 21 bmse000134 1 H21 H 5.1541 4.8469 22 bmse000134 1 H23 H 5.4641 1.6900 23 bmse000134 1 H24 H 6.0010 2.6200 24 bmse000134 1 H27 H 5.1350 1.1200 25 bmse000134 1 H28 H 5.1350 -0.5000 26 bmse000134 1 H25 H 4.3860 4.3926 27 bmse000134 1 H26 H 3.9875 3.7023 28 bmse000134 1 H29 H 5.2087 -2.2977 29 bmse000134 1 H30 H 4.8101 -1.6074 30 bmse000134 1 H31 H 5.4641 -4.3100 31 bmse000134 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse000134 1 C2 C2 BMRB bmse000134 1 C4 C3 BMRB bmse000134 1 C5 C4 BMRB bmse000134 1 C3 C5 BMRB bmse000134 1 C6 C6 BMRB bmse000134 1 C8 C7 BMRB bmse000134 1 C9 C8 BMRB bmse000134 1 C11 C9 BMRB bmse000134 1 C12 C10 BMRB bmse000134 1 C7 C11 BMRB bmse000134 1 C10 C12 BMRB bmse000134 1 C13 C13 BMRB bmse000134 1 O16 O14 BMRB bmse000134 1 O17 O15 BMRB bmse000134 1 O18 O16 BMRB bmse000134 1 O19 O17 BMRB bmse000134 1 Cl14 Cl18 BMRB bmse000134 1 Cl15 Cl19 BMRB bmse000134 1 H22 H20 BMRB bmse000134 1 H20 H21 BMRB bmse000134 1 H21 H22 BMRB bmse000134 1 H23 H23 BMRB bmse000134 1 H24 H24 BMRB bmse000134 1 H27 H25 BMRB bmse000134 1 H28 H26 BMRB bmse000134 1 H25 H27 BMRB bmse000134 1 H26 H28 BMRB bmse000134 1 H29 H29 BMRB bmse000134 1 H30 H30 BMRB bmse000134 1 H31 H31 BMRB bmse000134 1 C1 C1 ALATIS bmse000134 1 C2 C2 ALATIS bmse000134 1 C4 C4 ALATIS bmse000134 1 C5 C5 ALATIS bmse000134 1 C3 C3 ALATIS bmse000134 1 C6 C6 ALATIS bmse000134 1 C8 C8 ALATIS bmse000134 1 C9 C9 ALATIS bmse000134 1 C11 C11 ALATIS bmse000134 1 C12 C12 ALATIS bmse000134 1 C7 C7 ALATIS bmse000134 1 C10 C10 ALATIS bmse000134 1 C13 C13 ALATIS bmse000134 1 O16 O16 ALATIS bmse000134 1 O17 O17 ALATIS bmse000134 1 O18 O18 ALATIS bmse000134 1 O19 O19 ALATIS bmse000134 1 Cl14 Cl14 ALATIS bmse000134 1 Cl15 Cl15 ALATIS bmse000134 1 H22 H22 ALATIS bmse000134 1 H20 H20 ALATIS bmse000134 1 H21 H21 ALATIS bmse000134 1 H23 H23 ALATIS bmse000134 1 H24 H24 ALATIS bmse000134 1 H27 H27 ALATIS bmse000134 1 H28 H28 ALATIS bmse000134 1 H25 H25 ALATIS bmse000134 1 H26 H26 ALATIS bmse000134 1 H29 H29 ALATIS bmse000134 1 H30 H30 ALATIS bmse000134 1 H31 H31 ALATIS bmse000134 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 C1 C3 bmse000134 1 2 covalent SING C1 H22 bmse000134 1 3 covalent SING C1 H20 bmse000134 1 4 covalent SING C1 H21 bmse000134 1 5 covalent DOUB C2 C7 bmse000134 1 6 covalent SING C2 H23 bmse000134 1 7 covalent SING C2 H24 bmse000134 1 8 covalent DOUB C4 C5 bmse000134 1 9 covalent SING C4 C8 bmse000134 1 10 covalent SING C4 H27 bmse000134 1 11 covalent SING C5 C9 bmse000134 1 12 covalent SING C5 H28 bmse000134 1 13 covalent SING C3 C7 bmse000134 1 14 covalent SING C3 H25 bmse000134 1 15 covalent SING C3 H26 bmse000134 1 16 covalent SING C6 C10 bmse000134 1 17 covalent SING C6 O19 bmse000134 1 18 covalent SING C6 H29 bmse000134 1 19 covalent SING C6 H30 bmse000134 1 20 covalent DOUB C8 C11 bmse000134 1 21 covalent SING C8 C13 bmse000134 1 22 covalent DOUB C9 C12 bmse000134 1 23 covalent SING C9 O19 bmse000134 1 24 covalent SING C11 C12 bmse000134 1 25 covalent SING C11 Cl14 bmse000134 1 26 covalent SING C12 Cl15 bmse000134 1 27 covalent SING C7 C13 bmse000134 1 28 covalent SING C10 O16 bmse000134 1 29 covalent DOUB C10 O17 bmse000134 1 30 covalent DOUB C13 O18 bmse000134 1 31 covalent SING O16 H31 bmse000134 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 85164965 sid 'Ethacrynic acid' 'matching entry' bmse000134 1 no PubChem 148872 sid 'Ethacrynic acid' 'matching entry' bmse000134 1 no PubChem 3278 cid 'Ethacrynic acid' 'matching entry' bmse000134 1 no PubChem 9197 sid 'Ethacrynic acid' 'matching entry' bmse000134 1 no KEGG C06983 'compound ID' 'Ethacrynic acid' 'matching entry' bmse000134 1 no 'CAS Registry' 58-54-8 'registry number' 'Ethacrynic acid' 'matching entry' bmse000134 1 no 'CAS Registry' 6500-81-8 'registry number' 'Ethacrynic acid' 'matching entry' bmse000134 1 no NSC 85791 ? 'Ethacrynic acid' 'matching entry' bmse000134 1 no EINECS 200-384-1 ? 'Ethacrynic acid' 'matching entry' bmse000134 1 no HSDB 2136 ? 'Ethacrynic acid' 'matching entry' bmse000134 1 no CCRIS 4638 ? 'Ethacrynic acid' 'matching entry' bmse000134 1 no PDB EAA 'Chemical Component' 'Ethacrynic acid' 'matching entry' bmse000134 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 bmse000134 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000134 _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 'Ethacrynic acid' 'natural abundance' 1 $ethacrynic_acid Solute Saturated 1 Merk 'ethacrynic acid' L588508-0-43 bmse000134 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000134 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000134 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000134 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000134 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 bmse000134 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 pH bmse000134 1 temperature 298 K bmse000134 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000134 _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' bmse000134 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000134 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000134 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000134 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000134 2 Processing bmse000134 2 'Data analysis' bmse000134 2 'Peak picking' bmse000134 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000134 _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' bmse000134 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000134 3 'Peak picking' bmse000134 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000134 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000134 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000134 4 'Peak picking' bmse000134 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 bmse000134 _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 bmse000134 _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 bmse000134 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000134 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000134 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000134 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000134 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000134 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' bmse000134 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000134 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000134 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000134 1 2 HH_TOCSY.list text/plain nmr/set01/transitions 'Peak list' bmse000134 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000134 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000134 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000134 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000134 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000134 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000134 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000134 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000134 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000134 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000134 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000134 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000134 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000134 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 bmse000134 _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 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000134 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000134 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 bmse000134 _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 bmse000134 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000134 1 3 '1D 13C' 1 $sample_1 bmse000134 1 4 '1D DEPT90' 1 $sample_1 bmse000134 1 5 '1D DEPT135' 1 $sample_1 bmse000134 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000134 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 bmse000134 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.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C1 C 13 14.537 1 C1 ? bmse000134 1 2 1 1 1 C2 C 13 134.641 1 C2 ? bmse000134 1 3 1 1 1 C4 C 13 130.646 4 C3 ? bmse000134 1 4 1 1 1 C5 C 13 113.553 4 C4 ? bmse000134 1 5 1 1 1 C3 C 13 25.807 1 C5 ? bmse000134 1 6 1 1 1 C6 C 13 70.374 1 C6 ? bmse000134 1 7 1 1 1 C10 C 13 177.983 1 C12 'Theoretical calculations used for assignment' bmse000134 1 8 1 1 1 C13 C 13 202.313 1 C13 'Theoretical calculations used for assignment' bmse000134 1 9 1 1 1 H22 H 1 1.065 1 H20 ? bmse000134 1 10 1 1 1 H20 H 1 1.065 1 H21 ? bmse000134 1 11 1 1 1 H21 H 1 1.065 1 H22 ? bmse000134 1 12 1 1 1 H23 H 1 6.078 2 H23 ? bmse000134 1 13 1 1 1 H24 H 1 5.696 2 H24 ? bmse000134 1 14 1 1 1 H27 H 1 7.263 4 H25 ? bmse000134 1 15 1 1 1 H28 H 1 6.909 4 H26 ? bmse000134 1 16 1 1 1 H25 H 1 2.366 1 H27 ? bmse000134 1 17 1 1 1 H26 H 1 2.366 1 H28 ? bmse000134 1 18 1 1 1 H29 H 1 4.621 1 H29 ? bmse000134 1 19 1 1 1 H30 H 1 4.621 1 H30 ? bmse000134 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 3 bmse000134 1 1 4 bmse000134 1 2 14 bmse000134 1 2 15 bmse000134 1 3 12 bmse000134 1 3 13 bmse000134 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 bmse000134 _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 bmse000134 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 1 $software_2 bmse000134 1 2 $software_4 bmse000134 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000134 1 2 bmse000134 1 3 bmse000134 1 4 bmse000134 1 5 bmse000134 1 6 bmse000134 1 7 bmse000134 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 volume bmse000134 1 2 1 volume bmse000134 1 3 1 volume bmse000134 1 4 1 volume bmse000134 1 5 2 volume bmse000134 1 6 2 volume bmse000134 1 7 3 volume bmse000134 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 7.263 d bmse000134 1 2 1 6.909 d bmse000134 1 3 1 6.078 s bmse000134 1 4 1 5.696 s bmse000134 1 5 1 4.621 s bmse000134 1 6 1 2.366 q bmse000134 1 7 1 1.065 t bmse000134 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 7.263 1 1 1 H27 bmse000134 1 1 1 7.263 1 1 1 H28 bmse000134 1 2 1 6.909 1 1 1 H27 bmse000134 1 2 1 6.909 1 1 1 H28 bmse000134 1 3 1 6.078 1 1 1 H23 bmse000134 1 3 1 6.078 1 1 1 H24 bmse000134 1 4 1 5.696 1 1 1 H23 bmse000134 1 4 1 5.696 1 1 1 H24 bmse000134 1 5 1 4.621 1 1 1 H29 bmse000134 1 5 1 4.621 1 1 1 H30 bmse000134 1 6 1 2.366 1 1 1 H25 bmse000134 1 6 1 2.366 1 1 1 H26 bmse000134 1 7 1 1.065 1 1 1 H22 bmse000134 1 7 1 1.065 1 1 1 H20 bmse000134 1 7 1 1.065 1 1 1 H21 bmse000134 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000134 1 2 bmse000134 1 3 bmse000134 1 4 bmse000134 1 5 bmse000134 1 6 bmse000134 1 7 bmse000134 1 8 bmse000134 1 9 bmse000134 1 10 bmse000134 1 11 bmse000134 1 12 bmse000134 1 13 bmse000134 1 14 bmse000134 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 1.695 Height bmse000134 1 2 1.907 Height bmse000134 1 3 1.881 Height bmse000134 1 4 1.695 Height bmse000134 1 5 2.353 Height bmse000134 1 6 2.869 Height bmse000134 1 7 6.558 Height bmse000134 1 8 0.665 Height bmse000134 1 9 2.034 Height bmse000134 1 10 2.101 Height bmse000134 1 11 0.719 Height bmse000134 1 12 2.716 Height bmse000134 1 13 5.339 Height bmse000134 1 14 2.555 Height bmse000134 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 7.272 bmse000134 1 2 1 7.250 bmse000134 1 3 1 6.919 bmse000134 1 4 1 6.898 bmse000134 1 5 1 6.078 bmse000134 1 6 1 5.696 bmse000134 1 7 1 4.620 bmse000134 1 8 1 2.392 bmse000134 1 9 1 2.374 bmse000134 1 10 1 2.355 bmse000134 1 11 1 2.337 bmse000134 1 12 1 1.082 bmse000134 1 13 1 1.063 bmse000134 1 14 1 1.045 bmse000134 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 bmse000134 _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' 25062.656641604 bmse000134 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 1 $software_2 bmse000134 2 2 $software_4 bmse000134 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000134 2 2 bmse000134 2 3 bmse000134 2 4 bmse000134 2 5 bmse000134 2 6 bmse000134 2 7 bmse000134 2 8 bmse000134 2 9 bmse000134 2 10 bmse000134 2 11 bmse000134 2 12 bmse000134 2 13 bmse000134 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 1 202.313 s bmse000134 2 2 1 177.983 ? bmse000134 2 3 1 158.728 ? bmse000134 2 4 1 152.441 ? bmse000134 2 5 1 134.641 ? bmse000134 2 6 1 134.306 ? bmse000134 2 7 1 133.105 ? bmse000134 2 8 1 130.646 ? bmse000134 2 9 1 124.618 ? bmse000134 2 10 1 113.553 ? bmse000134 2 11 1 70.374 ? bmse000134 2 12 1 25.807 ? bmse000134 2 13 1 14.537 ? bmse000134 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 1 202.313 1 1 1 C13 bmse000134 2 2 1 177.983 1 1 1 C10 bmse000134 2 5 1 134.641 1 1 1 C2 bmse000134 2 8 1 130.646 1 1 1 C4 bmse000134 2 8 1 130.646 1 1 1 C5 bmse000134 2 10 1 113.553 1 1 1 C4 bmse000134 2 10 1 113.553 1 1 1 C5 bmse000134 2 11 1 70.374 1 1 1 C6 bmse000134 2 12 1 25.807 1 1 1 C3 bmse000134 2 13 1 14.537 1 1 1 C1 bmse000134 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000134 2 2 bmse000134 2 3 bmse000134 2 4 bmse000134 2 5 bmse000134 2 6 bmse000134 2 7 bmse000134 2 8 bmse000134 2 9 bmse000134 2 10 bmse000134 2 11 bmse000134 2 12 bmse000134 2 13 bmse000134 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 31.913 Height bmse000134 2 2 42.667 Height bmse000134 2 3 59.932 Height bmse000134 2 4 81.228 Height bmse000134 2 5 61.174 Height bmse000134 2 6 48.501 Height bmse000134 2 7 35.339 Height bmse000134 2 8 98.658 Height bmse000134 2 9 27.539 Height bmse000134 2 10 93.587 Height bmse000134 2 11 105.174 Height bmse000134 2 12 104.018 Height bmse000134 2 13 81.805 Height bmse000134 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 1 202.339 bmse000134 2 2 1 178.010 bmse000134 2 3 1 158.754 bmse000134 2 4 1 152.465 bmse000134 2 5 1 134.658 bmse000134 2 6 1 134.323 bmse000134 2 7 1 133.124 bmse000134 2 8 1 130.672 bmse000134 2 9 1 124.641 bmse000134 2 10 1 113.576 bmse000134 2 11 1 70.390 bmse000134 2 12 1 25.827 bmse000134 2 13 1 14.550 bmse000134 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000134 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 18115.9420289855 bmse000134 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 bmse000134 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000134 3 2 bmse000134 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 130.646 s bmse000134 3 2 1 113.556 ? bmse000134 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 1 130.646 1 1 1 C4 bmse000134 3 1 1 130.646 1 1 1 C5 bmse000134 3 2 1 113.556 1 1 1 C4 bmse000134 3 2 1 113.556 1 1 1 C5 bmse000134 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000134 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 18115.9420289855 bmse000134 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000134 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000134 4 2 bmse000134 4 3 bmse000134 4 4 bmse000134 4 5 bmse000134 4 6 bmse000134 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 134.64 negative s bmse000134 4 2 1 130.646 positive ? bmse000134 4 3 1 113.556 positive ? bmse000134 4 4 1 70.375 negative ? bmse000134 4 5 1 25.811 negative ? bmse000134 4 6 1 14.533 positive ? bmse000134 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 134.64 1 1 1 C2 bmse000134 4 2 1 130.646 1 1 1 C4 bmse000134 4 2 1 130.646 1 1 1 C5 bmse000134 4 3 1 113.556 1 1 1 C4 bmse000134 4 3 1 113.556 1 1 1 C5 bmse000134 4 4 1 70.375 1 1 1 C6 bmse000134 4 5 1 25.811 1 1 1 C3 bmse000134 4 6 1 14.533 1 1 1 C1 bmse000134 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000134 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 4807.69230769231 bmse000134 5 2 C 13 'Full C' 16604.400166044 bmse000134 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 bmse000134 5 3 $software_3 bmse000134 5 stop_ loop_ _Peak.ID _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 '1 bond' bmse000134 5 2 ? bmse000134 5 3 ? bmse000134 5 4 ? bmse000134 5 5 ? bmse000134 5 6 ? bmse000134 5 7 ? bmse000134 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 7.267 bmse000134 5 1 2 130.55 bmse000134 5 2 1 6.914 bmse000134 5 2 2 113.521 bmse000134 5 3 1 6.082 bmse000134 5 3 2 134.504 bmse000134 5 4 1 5.7 bmse000134 5 4 2 134.504 bmse000134 5 5 1 4.624 bmse000134 5 5 2 70.264 bmse000134 5 6 1 2.369 bmse000134 5 6 2 25.664 bmse000134 5 7 1 1.067 bmse000134 5 7 2 14.382 bmse000134 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.267 1 1 1 H27 'Long range coupling with peak(s) 2' bmse000134 5 1 1 7.267 1 1 1 H28 'Long range coupling with peak(s) 2' bmse000134 5 1 2 130.55 1 1 1 C4 ? bmse000134 5 1 2 130.55 1 1 1 C5 ? bmse000134 5 2 1 6.914 1 1 1 H27 'Long range coupling with peak(s) 1' bmse000134 5 2 1 6.914 1 1 1 H28 'Long range coupling with peak(s) 1' bmse000134 5 2 2 113.521 1 1 1 C4 ? bmse000134 5 2 2 113.521 1 1 1 C5 ? bmse000134 5 3 1 6.082 1 1 1 H23 ? bmse000134 5 3 1 6.082 1 1 1 H24 ? bmse000134 5 3 2 134.504 1 1 1 C2 ? bmse000134 5 4 1 5.7 1 1 1 H23 ? bmse000134 5 4 1 5.7 1 1 1 H24 ? bmse000134 5 4 2 134.504 1 1 1 C2 ? bmse000134 5 5 1 4.624 1 1 1 H29 ? bmse000134 5 5 1 4.624 1 1 1 H30 ? bmse000134 5 5 2 70.264 1 1 1 C6 ? bmse000134 5 6 1 2.369 1 1 1 H25 'Long range coupling with peak(s) 6' bmse000134 5 6 1 2.369 1 1 1 H26 'Long range coupling with peak(s) 6' bmse000134 5 6 2 25.664 1 1 1 C3 ? bmse000134 5 7 1 1.067 1 1 1 H22 'Long range coupling with peak(s) 5' bmse000134 5 7 1 1.067 1 1 1 H20 'Long range coupling with peak(s) 5' bmse000134 5 7 1 1.067 1 1 1 H21 'Long range coupling with peak(s) 5' bmse000134 5 7 2 14.382 1 1 1 C1 ? bmse000134 5 stop_ save_