RefMet Compound Details

MW structure	37186 (View MW Metabolite Database details)
RefMet name	Xanthine
Systematic name	2,3,6,7-tetrahydro-1H-purine-2,6-dione
SMILES	c1nc2c([nH]1)[nH]c(=O)[nH]c2=O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	152.033426 (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	C5H4N4O2	View other entries in RefMet with this formula
InChI	InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
InChIKey	LRFVTYWOQMYALW-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Nucleic acids
Main Class	Purines
Sub Class	Xanthines
Pubchem CID	1188
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Xanthine

Rxn ID	KEGG Reaction	Enzyme
R02107	Xanthine + H2O + Oxygen <=> Urate + Hydrogen peroxide	Xanthine:oxygen oxidoreductase
R01768	Hypoxanthine + NAD+ + H2O <=> Xanthine + NADH + H+	hypoxanthine:NAD+ oxidoreductase
R02297	Xanthosine + Orthophosphate <=> Xanthine + alpha-D-Ribose 1-phosphate	Xanthosine:orthophosphate ribosyltransferase
R02143	Xanthosine + H2O <=> Xanthine + D-Ribose	Xanthosine ribohydrolase
R01676	Guanine + H2O <=> Xanthine + Ammonia	Guanine aminohydrolase
R01769	Hypoxanthine + Oxygen + H2O <=> Xanthine + Hydrogen peroxide	Hypoxanthine:oxygen oxidoreductase
R02142	Xanthosine 5'-phosphate + Diphosphate <=> Xanthine + 5-Phospho-alpha-D-ribose 1-diphosphate	XMP:pyrophosphate phosphoribosyltransferase
R02103	Xanthine + NAD+ + H2O <=> Urate + NADH + H+	xanthine:NAD+ oxidoreductase

Table of KEGG human pathways containing Xanthine

Pathway ID	Human Pathway	# of reactions
hsa00230	Purine metabolism	7
hsa01100	Metabolic pathways	1