RefMet Compound Details

RefMet ID	RM0013408
MW structure	37823 (View MW Metabolite Database details)
RefMet name	Vanylglycol
Systematic name	1-(4-hydroxy-3-methoxyphenyl)ethane-1,2-diol
SMILES	COc1cc(ccc1O)C(CO)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
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
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
Super Class	Benzenoids
Main Class	Phenols
Sub Class	Methoxyphenols
Pubchem CID	10805
ChEBI ID	1576
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