RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0153572
RefMet nameAcetic acid
Alternative nameFA 2:0
Systematic nameethanoic acid
SynonymsPubChem Synonyms
Sum CompositionFA 2:0 View other entries in RefMet with this sum composition
Exact mass60.021130 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC2H4O2View other entries in RefMet with this formula
Molecular descriptors
Molfile24 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
InChIKeyQTBSBXVTEAMEQO-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCC(=O)O
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassFatty Acyls
Main ClassFatty acids
Sub ClassSaturated FA
Distribution of Acetic acid in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
PlatformPlatform (MS/NMR) used for detection
ChromatographyChromatography methods used for detection
StudiesNMDR Studies reporting Acetic acid
External Links
Pubchem CID176
LIPID MAPSLMFA01010002
ChEBI ID15366
KEGG IDC00033
HMDB IDHMDB0000042
Chemspider ID171
MetaCyc IDACET
EPA CompToxDTXCID304394
Spectral data for Acetic acid standards
BMRB ID(NMR)View NMR spectra
NP-MRD ID(NMR)View NMR spectra
MassBank(EU)View MS spectra
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Acetic acid

Rxn IDKEGG ReactionEnzyme
R00227 Acetyl-CoA + H2O <=> CoA + AcetateAcetyl-CoA hydrolase
R00229 ATP + Acetate + CoA <=> ADP + Acetyl-CoA + Orthophosphateacetate:CoA ligase (ADP-forming)
R00235 ATP + Acetate + CoA <=> AMP + Diphosphate + Acetyl-CoAAcetate:CoA ligase (AMP-forming)
R00315 ATP + Acetate <=> ADP + Acetyl phosphateATP:acetate phosphotransferase
R00316 ATP + Acetate <=> Diphosphate + Acetyl adenylateATP:acetate adenylyltransferase
R00317 Acetyl phosphate + H2O <=> Acetate + OrthophosphateAcetyl phosphate phosphohydrolase
R00320 Diphosphate + Acetate <=> Orthophosphate + Acetyl phosphatediphosphate:acetate phosphotransferase
R00710 Acetaldehyde + NAD+ + H2O <=> Acetate + NADH + H+Acetaldehyde:NAD+ oxidoreductase
R00711 Acetaldehyde + NADP+ + H2O <=> Acetate + NADPH + H+Acetaldehyde:NADP+ oxidoreductase
R00928 Acetyl-CoA + Propanoate <=> Acetate + Propanoyl-CoAAcetyl-CoA:propanoate CoA-transferase
R10343 Succinyl-CoA + Acetate <=> Acetyl-CoA + Succinatesuccinyl-CoA:acetate CoA-transferase

Table of KEGG human pathways containing Acetic acid

Pathway IDHuman Pathway# of reactions
hsa01100 Metabolic pathways 5
hsa00620 Pyruvate metabolism 4
hsa00010 Glycolysis / Gluconeogenesis 3
hsa01200 Carbon metabolism 2
hsa00630 Glyoxylate and dicarboxylate metabolism 1
  logo