RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0013408
RefMet name	Vanylglycol
Systematic name	1-(4-hydroxy-3-methoxyphenyl)ethane-1,2-diol
Synonyms	PubChem Synonyms
Exact mass	184.073560 (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	C9H12O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37823 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3
InChIKey	FBWPWWWZWKPJFL-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1cc(ccc1O)C(CO)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Phenols
Sub Class	Methoxyphenols
Distribution of Vanylglycol 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 Vanylglycol
External Links
Pubchem CID	10805
ChEBI ID	1576
KEGG ID	C05594
HMDB ID	HMDB0001490
Chemspider ID	10348
MetaCyc ID	CPD-11497
Spectral data for Vanylglycol 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 Vanylglycol

Rxn ID	KEGG Reaction	Enzyme
R04881	S-Adenosyl-L-methionine + 3,4-Dihydroxyphenylethyleneglycol <=> S-Adenosyl-L-homocysteine + 3-Methoxy-4-hydroxyphenylethyleneglycol	S-Adenosyl-L-methionine:catechol O-methyltransferase

Table of KEGG human pathways containing Vanylglycol

Pathway ID	Human Pathway	# of reactions
hsa00350	Tyrosine metabolism	1