RefMet Compound Details

MW structure	2030 (View MW Metabolite Database details)
RefMet name	Methylmalonic acid
Systematic name	2-methyl-propanedioic acid
SMILES	CC(C(=O)O)C(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	FA 4:1;O2	View other entries in RefMet with this sum composition
Exact mass	118.026610 (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	C4H6O4	View other entries in RefMet with this formula
InChI	InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
InChIKey	ZIYVHBGGAOATLY-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Fatty acids
Sub Class	Dicarboxylic acids
Pubchem CID	487
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Methylmalonic acid

Rxn ID	KEGG Reaction	Enzyme
R03872	Methylmalonate <=> (S)-Methylmalonate semialdehyde	Methylmalonate <=> (S)-Methylmalonate semialdehyde
R03869	(S)-Methylmalonate semialdehyde + NAD+ + H2O <=> Methylmalonate + NADH + H+	(S)-Methylmalonate semialdehyde:NAD+ oxidoreductase
R03383	Methylmalonate + CoA + ATP <=> (R)-Methylmalonyl-CoA + AMP + Diphosphate	methylmalonate:CoA ligase (AMP-forming)
R03871	Methylmalonate + Hydrogen peroxide <=> (S)-Methylmalonate semialdehyde + Oxygen + H2O	(S)-Methylmalonate semialdehyde:oxygen oxidoreductase

Table of KEGG human pathways containing Methylmalonic acid

Pathway ID	Human Pathway	# of reactions
hsa00280	Valine, leucine and isoleucine degradation	3
hsa01100	Metabolic pathways	1