RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0002833
RefMet name	Vanillylmandelic acid
Systematic name	(2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	37185 (Download molfile/View MW Metabolite Database details)
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
SMILES	COc1cc(ccc1O)[C@@H](C(=O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Phenylpropanoids
Sub Class	Cinnamic acids
Distribution of Vanillylmandelic acid in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Vanillylmandelic acid
External Links
Pubchem CID	736172
ChEBI ID	20106
KEGG ID	C05584
HMDB ID	HMDB0000291
Chemspider ID	643307
MetaCyc ID	VANILLYL_MANDELATE
Spectral data for Vanillylmandelic acid standards
NP-MRD ID(NMR)	View NMR spectra
Structural annotation level
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