Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38206
Common Name:	Alloxan
Systematic Name:	1,3-diazinane-2,4,5,6-tetrone
RefMet Name:	Alloxan
Synonyms:	[PubChem Synonyms]
Exact Mass:	142.0015 (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:	C4H2N2O4
InChIKey:	HIMXGTXNXJYFGB-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Diazines [C0001346]
ClassyFire subclass:	Pyrimidines and pyrimidine derivatives [C0000075]
ClassyFire direct parent:	Barbituric acid derivatives [C0000292]
SMILES:	C1(=O)C(=O)NC(=O)NC1=O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5781
CHEBI ID:	76451
HMDB ID:	HMDB0002818
KEGG ID:	C07599
Chemspider ID:	5577
METLIN ID:	252
MetaCyc ID:	CPD-3684
EPA CompTox DB:	DTXCID3024946
Plant Metabolite Hub(Pmhub):	MS000000272

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