RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0152814
RefMet name	Itaconic acid
Systematic name	2-methylenebutanedioic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 5:2;O2	View other entries in RefMet with this sum composition
Exact mass	130.026610 (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	C5H6O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	1984 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
InChIKey	LVHBHZANLOWSRM-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=C(CC(=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 Itaconic 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 Itaconic acid
External Links
Pubchem CID	811
LIPID MAPS	LMFA01170063
ChEBI ID	30838
KEGG ID	C00490
HMDB ID	HMDB0002092
Chemspider ID	789
MetaCyc ID	ITACONATE
EPA CompTox	DTXCID006608
Spectral data for Itaconic 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 Itaconic acid

Rxn ID	KEGG Reaction	Enzyme
R02243	cis-Aconitate <=> Itaconate + CO2	cis-Aconitate carboxy-lyase

Table of KEGG human pathways containing Itaconic acid

Pathway ID	Human Pathway	# of reactions
hsa01100	Metabolic pathways	1