RefMet Compound Details

MW structure52332 (View MW Metabolite Database details)
RefMet namePhenyllactic acid
Systematic name2-hydroxy-3-phenylpropanoic acid
SMILESOC(=O)[C@@H](O)Cc1ccccc1
Sum CompositionPhenyllactic acid View other entries in RefMet with this sum composition
Exact mass166.062995 (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
FormulaC9H10O3View other entries in RefMet with this formula
InChIInChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1
InChIKeyVOXXWSYKYCBWHO-QMMMGPOBSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassPolyketides
Main ClassPhenylpropanoids
Sub ClassPhenylpropanoic acids
Pubchem CID444718
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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