RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0152460
RefMet name	Methylmalonic acid
Systematic name	2-methyl-propanedioic acid
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	2030 (Download molfile/View MW Metabolite Database details)
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
SMILES	CC(C(=O)O)C(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty acids
Sub Class	Dicarboxylic acids
Distribution of Methylmalonic acid 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 Methylmalonic acid
External Links
Pubchem CID	487
LIPID MAPS	LMFA01170118
ChEBI ID	30860
KEGG ID	C02170
HMDB ID	HMDB0000202
Chemspider ID	473
EPA CompTox	DTXCID10122040
Spectral data for Methylmalonic acid standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
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 Methylmalonic acid

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

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