RefMet Compound Details

MW structure	41124 (View MW Metabolite Database details)
RefMet name	Malonic semialdehyde
Systematic name	3-oxopropanoic acid
SMILES	C(C=O)C(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	88.016045 (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	C3H4O3	View other entries in RefMet with this formula
InChI	InChI=1S/C3H4O3/c4-2-1-3(5)6/h2H,1H2,(H,5,6)
InChIKey	OAKURXIZZOAYBC-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organic oxygen compounds
Main Class	Carbonyl compounds
Sub Class	Other carbonyl compounds
Pubchem CID	868
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Malonic semialdehyde

Rxn ID	KEGG Reaction	Enzyme
R00706	3-Oxopropanoate + CoA + NADP+ <=> Acetyl-CoA + CO2 + NADPH + H+	3-Oxopropanoate:NADP+ oxidoreductase (decarboxylating, CoA-acetylating)
R00705	3-Oxopropanoate + CoA + NAD+ <=> Acetyl-CoA + CO2 + NADH + H+	3-Oxopropanoate:NAD+ oxidoreductase (decarboxylating, CoA-acetylating)
R00907	L-Alanine + 3-Oxopropanoate <=> Pyruvate + beta-Alanine	L-Alanine:3-oxopropanoate aminotransferase
R00908	beta-Alanine + 2-Oxoglutarate <=> 3-Oxopropanoate + L-Glutamate	beta-alanine:2-oxoglutarate aminotransferase

Table of KEGG human pathways containing Malonic semialdehyde

Pathway ID	Human Pathway	# of reactions
hsa00410	beta-Alanine metabolism	3
hsa00640	Propanoate metabolism	3
hsa01100	Metabolic pathways	3
hsa00562	Inositol phosphate metabolism	2
hsa01200	Carbon metabolism	2