data_bmse000817 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000817 _Entry.Title acetic_acid _Entry.Version_type update _Entry.Submission_date 2011-07-27 _Entry.Accession_date 2011-07-27 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2011-07-27 _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/BMSE000817 _Entry.BMRB_internal_directory_name acetic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Entry_ID 1 Dan Bearden D. bmse000817 stop_ loop_ _Entry_src.ID _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 'National Institute of Standards and Technology, Hollings Marine Laboratory' NIST bmse000817 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2011-08-19 2011-07-27 original BMRB 'Original spectra from Birmingham' bmse000817 2 2011-09-09 2011-07-27 update BMRB 'Brought up to date with latest Dictionary' bmse000817 3 2011-12-08 2011-07-27 update BMRB 'Changing chemcomp name from Acetic Acid for database consistency' bmse000817 4 2011-12-14 2011-07-27 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000817 5 2012-01-06 2011-07-27 update BMRB 'added spectrometer model and probe info' bmse000817 6 2012-09-13 2011-07-27 update BMRB 'Added PubChem SID 126596857 to database loop' bmse000817 7 2012-10-17 2011-07-27 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000817 8 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000817 9 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000817 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000817 _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. bmse000817 1 2 T. Barrett T. ? bmse000817 1 3 D. Benson D. A. bmse000817 1 4 S. Bryant S. H. bmse000817 1 5 K. Canese K. ? bmse000817 1 6 V. Chetvenin V. ? bmse000817 1 7 D. Church D. M. bmse000817 1 8 M. DiCuccio M. ? bmse000817 1 9 R. Edgar R. ? bmse000817 1 10 S. Federhen S. ? bmse000817 1 11 L. Geer L. Y. bmse000817 1 12 W. Helmberg W. ? bmse000817 1 13 Y. Kapustin Y. ? bmse000817 1 14 D. Kenton D. L. bmse000817 1 15 O. Khovayko O. ? bmse000817 1 16 D. Lipman D. J. bmse000817 1 17 T. Madden T. L. bmse000817 1 18 D. Maglott D. R. bmse000817 1 19 J. Ostell J. ? bmse000817 1 20 K. Pruitt K. D. bmse000817 1 21 G. Schuler G. D. bmse000817 1 22 L. Schriml L. M. bmse000817 1 23 E. Sequeira E. ? bmse000817 1 24 S. Sherry S. T. bmse000817 1 25 K. Sirotkin K. ? bmse000817 1 26 A. Souvorov A. ? bmse000817 1 27 G. Starchenko G. ? bmse000817 1 28 T. Suzek T. O. bmse000817 1 29 R. Tatusov R. ? bmse000817 1 30 T. Tatusova T. A. bmse000817 1 31 L. Bagner L. ? bmse000817 1 32 E. Yaschenko E. ? bmse000817 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000817 _Assembly.ID 1 _Assembly.Name 'Acetic 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 acetic_acid 1 $acetic_acid yes native no no bmse000817 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_acetic_acid _Entity.Sf_category entity _Entity.Sf_framecode acetic_acid _Entity.Entry_ID bmse000817 _Entity.ID 1 _Entity.Name 'Acetic 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 bmse000817 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 bmse000817 _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 $acetic_acid n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000817 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 bmse000817 _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 $acetic_acid 'chemical synthesis' bmse000817 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 bmse000817 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'Acetic acid' _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4) _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H4 O2' _Chem_comp.Formula_weight 60.0519600000 _Chem_comp.Formula_mono_iso_wt_nat 60.0211293726 _Chem_comp.Formula_mono_iso_wt_13C 62.0278390482 _Chem_comp.Formula_mono_iso_wt_15N 60.0211293726 _Chem_comp.Formula_mono_iso_wt_13C_15N 62.0278390482 _Chem_comp.Image_file_name bmse000817.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000817.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 'Methanecarboxylic acid' synonym bmse000817 1 'Kyselina octova [Czech]' synonym bmse000817 1 'Vinegar acid' synonym bmse000817 1 'Acetic acid [JAN]' synonym bmse000817 1 Acetasol synonym bmse000817 1 'Pyroligneous acid' synonym bmse000817 1 'Acetic acid' synonym bmse000817 1 'Acetic acid, water solutions' synonym bmse000817 1 'Glacial acetic acid' synonym bmse000817 1 'Acetic acid (natural)' synonym bmse000817 1 'Essigsaeure [German]' synonym bmse000817 1 'Otic Tridesilon' synonym bmse000817 1 'Ethylic acid' synonym bmse000817 1 'Otic Domeboro' synonym bmse000817 1 'Acetic acid, of a concentration of more than 10 per cent, by weight, of acetic acid' synonym bmse000817 1 'Acetic acid, glacial or acetic acid solution, >80% acid, by mass [UN2789] [Corrosive]' synonym bmse000817 1 'Ethanoic acid' synonym bmse000817 1 'Octowy kwas [Polish]' synonym bmse000817 1 'Acido acetico [Italian]' synonym bmse000817 1 'Acetic acid solution, not less than 50% but more than 80% acid, by mass [UN2790] [Corrosive]' synonym bmse000817 1 Aci-Jel synonym bmse000817 1 'Azijnzuur [Dutch]' synonym bmse000817 1 'Acide acetique [French]' synonym bmse000817 1 Acetate synonym bmse000817 1 'Acetic acid solution, with more than 10% and less than 50% acid, by mass [UN2790] [Corrosive]' synonym bmse000817 1 'ACETIC ACID' synonym bmse000817 1 'Acetic acid, glacial' synonym bmse000817 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/C2H4O2/c1-2(3)4/h1H3,(H,3,4) INCHI na na bmse000817 1 InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4) INCHI ALATIS 3.003 bmse000817 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 'acetic acid' IUPAC bmse000817 1 'acetic acid' IUPAC_TRADITIONAL bmse000817 1 'acetic acid' IUPAC_CAS bmse000817 1 'acetic acid' IUPAC_OPENEYE bmse000817 1 'ethanoic acid' IUPAC_SYSTEMATIC bmse000817 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric CC(=O)O bmse000817 1 canonical CC(=O)O bmse000817 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 C2 C 2.8660 0.2500 1 bmse000817 1 O3 O 2.8660 -0.7500 2 bmse000817 1 O4 O 3.7321 0.7500 3 bmse000817 1 C1 C 2.0000 0.7500 4 bmse000817 1 H8 H 4.2690 0.4400 5 bmse000817 1 H6 H 2.3100 1.2869 6 bmse000817 1 H7 H 1.4631 1.0600 7 bmse000817 1 H5 H 1.6900 0.2131 8 bmse000817 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C2 C1 BMRB bmse000817 1 O3 O2 BMRB bmse000817 1 O4 O3 BMRB bmse000817 1 C1 C4 BMRB bmse000817 1 H8 H5 BMRB bmse000817 1 H6 H6 BMRB bmse000817 1 H7 H7 BMRB bmse000817 1 H5 H8 BMRB bmse000817 1 C2 C2 ALATIS bmse000817 1 O3 O3 ALATIS bmse000817 1 O4 O4 ALATIS bmse000817 1 C1 C1 ALATIS bmse000817 1 H8 H8 ALATIS bmse000817 1 H6 H6 ALATIS bmse000817 1 H7 H7 ALATIS bmse000817 1 H5 H5 ALATIS bmse000817 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent DOUB C2 O3 bmse000817 1 2 covalent SING C2 O4 bmse000817 1 3 covalent SING C2 C1 bmse000817 1 4 covalent SING O4 H8 bmse000817 1 5 covalent SING C1 H6 bmse000817 1 6 covalent SING C1 H7 bmse000817 1 7 covalent SING C1 H5 bmse000817 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 126596857 sid 'Acetic acid' 'matching entry' bmse000817 1 no PubChem 149048 sid 'Acetic acid' 'matching entry' bmse000817 1 no PubChem 176 cid 'Acetic acid' 'matching entry' bmse000817 1 no PubChem 3335 sid 'Acetic acid' 'matching entry' bmse000817 1 no KEGG C00033 'compound ID' 'Acetic acid' 'matching entry' bmse000817 1 no 'CAS Registry' 64-19-7 'registry number' 'Acetic acid' 'matching entry' bmse000817 1 no 'CAS Registry' 77671-22-8 'registry number' 'Acetic acid' 'matching entry' bmse000817 1 no CHEBI 30089 ? 'Acetic acid' 'matching entry' bmse000817 1 no NSC 132953 ? 'Acetic acid' 'matching entry' bmse000817 1 no 'Beilstein Handbook Reference' 4-02-00-00094 ? 'Acetic acid' 'matching entry' bmse000817 1 no CCRIS 5952 ? 'Acetic acid' 'matching entry' bmse000817 1 no 'FEMA No.' 2006 ? 'Acetic acid' 'matching entry' bmse000817 1 no EINECS 200-580-7 ? 'Acetic acid' 'matching entry' bmse000817 1 no 'FEMA Number' 2006 ? 'Acetic acid' 'matching entry' bmse000817 1 no HSDB 40 ? 'Acetic acid' 'matching entry' bmse000817 1 no PDB ACT 'Chemical Component' 'Acetic acid' 'matching entry' bmse000817 1 no PDB ACY 'Chemical Component' 'Acetic acid' 'matching entry' bmse000817 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 bmse000817 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000817 _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 Acetate 'natural abundance' 1 $acetic_acid Solute 20 mM Sigma 'Acetic Acid' 023K0075 bmse000817 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000817 1 3 'sodium phosphate' ? 1 ? Buffer 200 mM ? ? ? bmse000817 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000817 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000817 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 bmse000817 _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 bmse000817 1 temperature 298 K bmse000817 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000817 _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' bmse000817 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000817 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_700 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_700 _NMR_spectrometer.Entry_ID bmse000817 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance II' _NMR_spectrometer.Field_strength 700 save_ save_TCI_cryoprobe _NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe _NMR_spectrometer_probe.Sf_framecode TCI_cryoprobe _NMR_spectrometer_probe.Entry_ID bmse000817 _NMR_spectrometer_probe.ID 1 _NMR_spectrometer_probe.Details 'single z-axis gradient' _NMR_spectrometer_probe.Manufacturer Bruker _NMR_spectrometer_probe.Model 'TCI CryoProbe' _NMR_spectrometer_probe.Diameter 5 loop_ _NMR_probe.Type _NMR_probe.Entry_ID _NMR_probe.NMR_spectrometer_probe_ID Cryoprobe bmse000817 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000817 _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 '2D J-resolved 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse000817 1 2 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse000817 1 3 '1D 1H, NOESY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse000817 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_1H_JRES text/directory nmr/set01/ 'NMR experiment directory' bmse000817 1 1 00.png image/png nmr/set01/spectra/1H_1H_JRES 'Spectral image' bmse000817 1 2 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000817 1 2 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000817 1 3 1H_NOESY text/directory nmr/set01/ 'NMR experiment directory' bmse000817 1 3 00.png image/png nmr/set01/spectra/1H_NOESY 'Spectral image' bmse000817 1 3 01.png image/png nmr/set01/spectra/1H_NOESY 'Spectral image' bmse000817 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 bmse000817 _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 bmse000817 1 C 13 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000817 1 stop_ save_