RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0028157
RefMet name	Malonic semialdehyde
Systematic name	3-oxopropanoic acid
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	41124 (Download molfile/View MW Metabolite Database details)
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
SMILES	C(C=O)C(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic oxygen compounds
Main Class	Carbonyl compounds
Sub Class	Other carbonyl compounds
Distribution of Malonic semialdehyde in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Malonic semialdehyde
External Links
Pubchem CID	868
ChEBI ID	17960
KEGG ID	C00222
HMDB ID	HMDB0011111
Chemspider ID	845
MetaCyc ID	MALONATE-S-ALD
EPA CompTox	DTXCID10161555
Structural annotation level
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
R00705	3-Oxopropanoate + CoA + NAD+ <=> Acetyl-CoA + CO2 + NADH + H+	3-Oxopropanoate:NAD+ oxidoreductase (decarboxylating, CoA-acetylating)
R00706	3-Oxopropanoate + CoA + NADP+ <=> Acetyl-CoA + CO2 + NADPH + H+	3-Oxopropanoate:NADP+ 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