RefMet Compound Details

MW structure	1984 (View MW Metabolite Database details)
RefMet name	Itaconic acid
Systematic name	2-methylenebutanedioic acid
SMILES	C=C(CC(=O)O)C(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
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
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
Super Class	Fatty Acyls
Main Class	Fatty acids
Sub Class	Dicarboxylic acids
Pubchem CID	811
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