Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37192
Common Name:	Uracil
Systematic Name:	1,2,3,4-tetrahydropyrimidine-2,4-dione
RefMet Name:	Uracil
Synonyms:	[PubChem Synonyms]
Exact Mass:	112.0273 (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:	C4H4N2O2
InChIKey:	ISAKRJDGNUQOIC-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Diazines [C0001346]
ClassyFire subclass:	Pyrimidines and pyrimidine derivatives [C0000075]
ClassyFire direct parent:	Pyrimidones [C0000291]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1c[nH]c(=O)[nH]c1=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1174
CHEBI ID:	17568
HMDB ID:	HMDB0000300
KEGG ID:	C00106
Chemspider ID:	1141
METLIN ID:	258
BMRB ID:	bmse000940
MetaCyc ID:	URACIL
NP-MRD ID(NMR):	NP0000530
EPA CompTox DB:	DTXCID20209114
Plant Metabolite Hub(Pmhub):	MS000001894

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