RefMet Compound Details

MW structure1527 (View MW Metabolite Database details)
RefMet nameAcetoacetic acid
Alternative nameFA 4:1;O
Systematic name3-oxo-butanoic acid
SMILESCC(=O)CC(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionFA 4:1;O View other entries in RefMet with this sum composition
Exact mass102.031695 (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
FormulaC4H6O3View other entries in RefMet with this formula
InChIKeyWDJHALXBUFZDSR-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassFatty Acyls
Main ClassFatty acids
Sub ClassOxo FA
Pubchem CID96
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Acetoacetic acid

Rxn IDKEGG ReactionEnzyme
R01359 Acetoacetyl-CoA + Acetate <=> Acetoacetate + Acetyl-CoAacetoacetyl-CoA:acetate CoA-transferase
R00410 Succinyl-CoA + Acetoacetate <=> Succinate + Acetoacetyl-CoAsuccinyl-CoA:acetoacetate CoA-transferase
R01361 (R)-3-Hydroxybutanoate + NAD+ <=> Acetoacetate + NADH + H+(R)-3-Hydroxybutanoate:NAD+ oxidoreductase
R01358 Acetoacetyl-CoA + H2O <=> Acetoacetate + CoAacetoacetyl-CoA hydrolase
R01360 (S)-3-Hydroxy-3-methylglutaryl-CoA <=> Acetyl-CoA + Acetoacetate(S)-3-hydroxy-3-methylglutaryl-CoA acetoacetate-lyase (acetyl-CoA-forming)
R01357 ATP + Acetoacetate + CoA <=> AMP + Diphosphate + Acetoacetyl-CoAAcetoacetate:CoA ligase (AMP-forming)

Table of KEGG human pathways containing Acetoacetic acid

Pathway IDHuman Pathway# of reactions
hsa00650 Butanoate metabolism 4
hsa00072 Synthesis and degradation of ketone bodies 3
hsa00280 Valine, leucine and isoleucine degradation 3
hsa01100 Metabolic pathways 2
hsa00350 Tyrosine metabolism 1