RefMet Compound Details

RefMet ID	RM0002833
MW structure	37185 (View MW Metabolite Database details)
RefMet name	Vanillylmandelic acid
Systematic name	(2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
SMILES	COc1cc(ccc1O)[C@@H](C(=O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	198.052825 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C9H10O5	View other entries in RefMet with this formula
InChI	InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m0/s1
InChIKey	CGQCWMIAEPEHNQ-QMMMGPOBSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organic acids
Main Class	Phenylpropanoids
Sub Class	Cinnamic acids
Pubchem CID	736172
ChEBI ID	27622
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Vanillylmandelic acid

Rxn ID	KEGG Reaction	Enzyme
R04887	S-Adenosyl-L-methionine + 3,4-Dihydroxymandelate <=> S-Adenosyl-L-homocysteine + 3-Methoxy-4-hydroxymandelate	S-Adenosyl-L-methionine:catechol O-methyltransferase
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

Table of KEGG human pathways containing Vanillylmandelic acid

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