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
ClassyFire class:	Imidazopyrimidines
ClassyFire subclass:	Purines and purine derivatives
ClassyFire direct parent:	Xanthines
Massbank 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)

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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

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.