RefMet Compound Details

MW structure1984 (View MW Metabolite Database details)
RefMet nameItaconic acid
Systematic name2-methylenebutanedioic acid
SMILESC=C(CC(=O)O)C(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionFA 5:2;O2 View other entries in RefMet with this sum composition
Exact mass130.026610 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC5H6O4View other entries in RefMet with this formula
InChIKeyLVHBHZANLOWSRM-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassFatty Acyls
Main ClassFatty acids
Sub ClassDicarboxylic acids
Pubchem CID811
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Itaconic acid

Rxn IDKEGG ReactionEnzyme
R02243 cis-Aconitate <=> Itaconate + CO2cis-Aconitate carboxy-lyase

Table of KEGG human pathways containing Itaconic acid

Pathway IDHuman Pathway# of reactions
hsa01100 Metabolic pathways 1