RefMet Compound Details

MW structure56807 (View MW Metabolite Database details)
RefMet nameIbuprofen
Systematic name2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)Cc1ccc(cc1)[C@@H](C)C(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass206.130680 (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
FormulaC13H18O2View other entries in RefMet with this formula
InChIKeyHEFNNWSXXWATRW-SNVBAGLBSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic acids
Main ClassPhenylpropanoids
Sub ClassCinnamic acids
Pubchem CID114864
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)