RefMet Compound Details

MW structure37518 (View MW Metabolite Database details)
RefMet nameIsoferulic acid
Systematic name(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass194.057910 (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
FormulaC10H10O4View other entries in RefMet with this formula
InChIInChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
InChIKeyQURCVMIEKCOAJU-HWKANZROSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic acids
Main ClassPhenylpropanoids
Sub ClassCinnamic acids
Pubchem CID736186
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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