RefMet Compound Details

MW structure37950 (View MW Metabolite Database details)
RefMet name3-Phenylbutyric acid
Systematic name3-phenylbutanoic acid
SMILESCC(CC(=O)O)c1ccccc1   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass164.083730 (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
FormulaC10H12O2View other entries in RefMet with this formula
InChIInChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)
InChIKeyZZEWMYILWXCRHZ-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic acids
Main ClassPhenylpropanoids
Sub ClassCinnamic acids
Pubchem CID20724
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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