RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0042979
RefMet name	Homovanillic acid
Systematic name	2-(4-hydroxy-3-methoxyphenyl)acetic acid
Synonyms	PubChem Synonyms
Exact mass	182.057910 (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	C9H10O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37081 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
InChIKey	QRMZSPFSDQBLIX-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1cc(ccc1O)CC(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Hydroxybenzoic acids
Distribution of Homovanillic 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 Homovanillic acid
External Links
Pubchem CID	1738
ChEBI ID	545959
KEGG ID	C05582
HMDB ID	HMDB0000118
Chemspider ID	1675
MetaCyc ID	CPD-7651
EPA CompTox	DTXCID4038219
PhytoHub DB	PHUB001920
Spectral data for Homovanillic acid standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS 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 Homovanillic acid

Rxn ID	KEGG Reaction	Enzyme
R03304	S-Adenosyl-L-methionine + 3,4-Dihydroxyphenylacetate <=> S-Adenosyl-L-homocysteine + Homovanillate	S-Adenosyl-L-methionine:catechol O-methyltransferase
R04888	3-Methoxy-4-hydroxyphenylacetaldehyde + NAD+ + H2O <=> Homovanillate + NADH + H+	3-Methoxy-4-hydroxyphenylacetaldehyde:NAD+ oxidoreductase
R04889	3-Methoxy-4-hydroxyphenylacetaldehyde + NADP+ + H2O <=> Homovanillate + NADPH + H+	3-Methoxy-4-hydroxyphenylacetaldehyde:NADP+ oxidoreductase

Table of KEGG human pathways containing Homovanillic acid

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