RefMet Compound Details

MW structure	1527 (View MW Metabolite Database details)
RefMet name	Acetoacetic acid
Alternative name	FA 4:1;O
Systematic name	3-oxo-butanoic acid
SMILES	CC(=O)CC(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	FA 4:1;O	View other entries in RefMet with this sum composition
Exact mass	102.031695 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C4H6O3	View other entries in RefMet with this formula
InChI	InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)
InChIKey	WDJHALXBUFZDSR-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Fatty acids
Sub Class	Oxo FA
Pubchem CID	96
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Acetoacetic acid

Rxn ID	KEGG Reaction	Enzyme
R01359	Acetoacetyl-CoA + Acetate <=> Acetoacetate + Acetyl-CoA	acetoacetyl-CoA:acetate CoA-transferase
R00410	Succinyl-CoA + Acetoacetate <=> Succinate + Acetoacetyl-CoA	succinyl-CoA:acetoacetate CoA-transferase
R01361	(R)-3-Hydroxybutanoate + NAD+ <=> Acetoacetate + NADH + H+	(R)-3-Hydroxybutanoate:NAD+ oxidoreductase
R01358	Acetoacetyl-CoA + H2O <=> Acetoacetate + CoA	acetoacetyl-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-CoA	Acetoacetate:CoA ligase (AMP-forming)

Table of KEGG human pathways containing Acetoacetic acid

Pathway ID	Human 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