RefMet Compound Details

MW structure1921 (View MW Metabolite Database details)
RefMet name3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid
Systematic name3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid
SMILESCCCc1oc(CCC(=O)O)c(C(=O)O)c1C   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionFA 12:4;O3 View other entries in RefMet with this sum composition
Exact mass240.099775 (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
FormulaC12H16O5View other entries in RefMet with this formula
InChIKeyWMCQWXZMVIETAO-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassFatty Acyls
Main ClassFatty acids
Sub ClassHeterocyclic FA
Pubchem CID123979
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)