RefMet Compound Details

MW structure151561 (View MW Metabolite Database details)
RefMet namePrephenic acid
Systematic name1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid
SMILESC1=C[C@@](C=C[C@H]1O)(CC(=O)C(=O)O)C(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass226.047740 (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
FormulaC10H10O6View other entries in RefMet with this formula
InChIKeyFPWMCUPFBRFMLH-XGAOUMNUSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic acids
Main ClassKeto acids
Sub ClassGamma-keto acids
Pubchem CID1028
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)