RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136252
RefMet name	3-Methoxy-4-hydroxyphenylglycolaldehyde
Systematic name	2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetaldehyde
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	38449 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C9H10O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-5,8,11-12H,1H3
InChIKey	VISAJVAPYPFKCL-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1cc(ccc1O)C(C=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Phenols
Sub Class	Methoxyphenols
Distribution of 3-Methoxy-4-hydroxyphenylglycolaldehyde 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 3-Methoxy-4-hydroxyphenylglycolaldehyde
External Links
Pubchem CID	440729
ChEBI ID	27932
KEGG ID	C05583
HMDB ID	HMDB0004061
Chemspider ID	389601
MetaCyc ID	CPD-11876
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 3-Methoxy-4-hydroxyphenylglycolaldehyde

Rxn ID	KEGG Reaction	Enzyme
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
R04893	L-Normetanephrine + H2O + Oxygen <=> 3-Methoxy-4-hydroxyphenylglycolaldehyde + Ammonia + Hydrogen peroxide	L-Normetanephrine:oxygen oxidoreductase (deaminating) (copper-containing)
R04894	L-Metanephrine + H2O + Oxygen <=> 3-Methoxy-4-hydroxyphenylglycolaldehyde + Hydrogen peroxide + Methylamine	L-Metanephrine:oxygen oxidoreductase (deaminating) (flavin-containing)

Table of KEGG human pathways containing 3-Methoxy-4-hydroxyphenylglycolaldehyde

Pathway ID	Human Pathway	# of reactions
hsa00350	Tyrosine metabolism	4
hsa01100	Metabolic pathways	2