Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37186
Common Name:	Xanthine
Systematic Name:	2,3,6,7-tetrahydro-1H-purine-2,6-dione
RefMet Name:	Xanthine
Synonyms:	[PubChem Synonyms]
Exact Mass:	152.0334 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C5H4N4O2
InChIKey:	LRFVTYWOQMYALW-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Imidazopyrimidines [C0001797]
ClassyFire subclass:	Purines and purine derivatives [C0000245]
ClassyFire direct parent:	Xanthines [C0000247]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1nc2c([nH]1)[nH]c(=O)[nH]c2=O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1188
CHEBI ID:	17712
HMDB ID:	HMDB0000292
KEGG ID:	C00385
Chemspider ID:	1151
METLIN ID:	82
BMRB ID:	bmse000127
MetaCyc ID:	XANTHINE
NP-MRD ID(NMR):	NP0000734
EPA CompTox DB:	DTXCID2015120
Plant Metabolite Hub(Pmhub):	MS000000628

Calculated physicochemical properties (?):

Heavy Atoms:	11
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	0
van der Waals Molecular volume:	99.56 Å3 molecule-1
Toplogical Polar Sufrace Area:	94.40 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	3
logP:	0.27
Molar Refractivity:	37.35
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y