RefMet Compound Details

MW structure37271 (View MW Metabolite Database details)
RefMet nameVanillic acid
Systematic name4-hydroxy-3-methoxybenzoic acid
SMILESCOc1cc(ccc1O)C(O)=O
Exact mass168.042260 (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
FormulaC8H8O4View other entries in RefMet with this formula
InChIInChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)
InChIKeyWKOLLVMJNQIZCI-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassBenzenoids
Main ClassBenzoic acids
Sub ClassM-methoxybenzoic acids
Pubchem CID8468
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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