Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37093
Common Name:	Guanine
Systematic Name:	2-amino-6,7-dihydro-3H-purin-6-one
RefMet Name:	Guanine
Synonyms:	[PubChem Synonyms]
Exact Mass:	151.0494 (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:	C5H5N5O
InChIKey:	UYTPUPDQBNUYGX-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Imidazopyrimidines [C0001797]
ClassyFire subclass:	Purines and purine derivatives [C0000245]
ClassyFire direct parent:	Hypoxanthines [C0000246]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1nc2c([nH]1)nc(N)[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:	135398634
CHEBI ID:	16235
HMDB ID:	HMDB0000132
KEGG ID:	C00242
Chemspider ID:	744
METLIN ID:	315
BMRB ID:	bmse000090
MetaCyc ID:	GUANINE
NP-MRD ID(NMR):	NP0001087
EPA CompTox DB:	DTXCID6031049
Plant Metabolite Hub(Pmhub):	MS000000374

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