RefMet Compound Details

MW structure2018 (View MW Metabolite Database details)
RefMet nameCitraconic acid
Systematic name2-methyl-2Z-butenedioic acid
SMILESC/C(=C/C(=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
InChIKeyHNEGQIOMVPPMNR-IHWYPQMZSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassFatty Acyls
Main ClassFatty acids
Sub ClassDicarboxylic acids
Pubchem CID643798
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)