RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135930
RefMet name	Xanthine
Systematic name	2,3,6,7-tetrahydro-1H-purine-2,6-dione
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	37186 (Download molfile/View MW Metabolite Database details)
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
SMILES	c1nc2c([nH]1)[nH]c(=O)[nH]c2=O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Purines
Sub Class	Xanthines
Distribution of Xanthine 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 Xanthine
External Links
Pubchem CID	1188
ChEBI ID	17712
KEGG ID	C00385
HMDB ID	HMDB0000292
Chemspider ID	1151
MetaCyc ID	XANTHINE
EPA CompTox	DTXCID2015120
Spectral data for Xanthine standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS 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 Xanthine

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

Table of KEGG human pathways containing Xanthine

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