RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0050339
RefMet name	Homovanillin
Systematic name	2-(4-hydroxy-3-methoxyphenyl)acetaldehyde
Synonyms	PubChem Synonyms
Exact mass	166.062995 (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	C9H10O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	38732 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C9H10O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,5-6,11H,4H2,1H3
InChIKey	GOQGGGANVKPMNH-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1cc(ccc1O)CC=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 Homovanillin 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 Homovanillin
External Links
Pubchem CID	151276
ChEBI ID	28111
KEGG ID	C05581
HMDB ID	HMDB0005175
Chemspider ID	133331
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 Homovanillin

Rxn ID	KEGG Reaction	Enzyme
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
R04890	3-Methoxytyramine + H2O + Oxygen <=> 3-Methoxy-4-hydroxyphenylacetaldehyde + Hydrogen peroxide + Ammonia	3-Methoxytyramine:oxygen oxidoreductase (deaminating) (copper-containing)

Table of KEGG human pathways containing Homovanillin

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