RefMet Compound Details

MW structure37892 (View MW Metabolite Database details)
RefMet nameProtocatechuic acid
Systematic name3,4-dihydroxybenzoic acid
SMILESO=C(O)c1ccc(O)c(O)c1   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass154.026610 (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
FormulaC7H6O4View other entries in RefMet with this formula
InChIInChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
InChIKeyYQUVCSBJEUQKSH-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassPolyketides
Main ClassPhenolic acids
Sub ClassPhenolic acids
Pubchem CID72
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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