RefMet Compound Details

MW structure37375 (View MW Metabolite Database details)
RefMet nameMandelic acid
Systematic name(2S)-2-hydroxy-2-phenylacetic acid
SMILESc1ccc(cc1)[C@@H](C(=O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass152.047345 (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
FormulaC8H8O3View other entries in RefMet with this formula
InChIKeyIWYDHOAUDWTVEP-ZETCQYMHSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic acids
Main ClassPhenylpropanoids
Sub ClassCinnamic acids
Pubchem CID439616
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)