RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153291
RefMet name	Malonic acid
Systematic name	Propanedioic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 3:1;O2	View other entries in RefMet with this sum composition
Exact mass	104.010960 (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	C3H4O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	1964 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
InChIKey	OFOBLEOULBTSOW-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(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 Malonic 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 Malonic acid
External Links
Pubchem CID	867
LIPID MAPS	LMFA01170041
ChEBI ID	30794
KEGG ID	C00383
HMDB ID	HMDB0000691
Chemspider ID	844
Spectral data for Malonic acid standards
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 Malonic acid

Rxn ID	KEGG Reaction	Enzyme
R12300	ATP + Malonate + CoA <=> AMP + Diphosphate + Malonyl-CoA	malonate:CoA ligase (AMP-forming)

Table of KEGG human pathways containing Malonic acid

Pathway ID	Human Pathway	# of reactions
hsa00061	Fatty acid biosynthesis	1
hsa01212	Fatty acid metabolism	1