RefMet Compound Details

MW structure37185 (View MW Metabolite Database details)
RefMet nameVanillylmandelic acid
Systematic name(2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
SMILESCOc1cc(ccc1O)[C@@H](C(=O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass198.052825 (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
FormulaC9H10O5View other entries in RefMet with this formula
InChIKeyCGQCWMIAEPEHNQ-QMMMGPOBSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic acids
Main ClassPhenylpropanoids
Sub ClassCinnamic acids
Pubchem CID736172
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Vanillylmandelic acid

Rxn IDKEGG ReactionEnzyme
R04891 3-Methoxy-4-hydroxyphenylglycolaldehyde + NAD+ + H2O <=> 3-Methoxy-4-hydroxymandelate + NADH + H+3-Methoxy-4-hydroxyphenylglycolaldehyde:NAD+ oxidoreductase
R04892 3-Methoxy-4-hydroxyphenylglycolaldehyde + NADP+ + H2O <=> 3-Methoxy-4-hydroxymandelate + NADPH + H+3-Methoxy-4-hydroxyphenylglycolaldehyde:NADP+ oxidoreductase
R04887 S-Adenosyl-L-methionine + 3,4-Dihydroxymandelate <=> S-Adenosyl-L-homocysteine + 3-Methoxy-4-hydroxymandelateS-Adenosyl-L-methionine:catechol O-methyltransferase

Table of KEGG human pathways containing Vanillylmandelic acid

Pathway IDHuman Pathway# of reactions
hsa00350 Tyrosine metabolism 3
hsa01100 Metabolic pathways 2