Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50218
Common Name:	(S)-(+)-allantoin
Systematic Name:	N-[(4S)-2,5-dioxoimidazolidin-4-yl]urea
RefMet Name:	Allantoin
Synonyms:	(S)-(+)-allantoin [PubChem Synonyms]
Exact Mass:	158.0440 (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:	C4H6N4O3
InChIKey:	POJWUDADGALRAB-SFOWXEAESA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Azolidines [C0002491]
ClassyFire subclass:	Imidazolidines [C0000250]
ClassyFire direct parent:	Allantoins [C0002274]
SMILES:	[C@H]1(C(=O)NC(=O)N1)NC(=O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	439714
CHEBI ID:	15678
HMDB ID:	HMDB0000462
MetaCyc ID:	S-ALLANTOIN
Plant Metabolite Hub(Pmhub):	MS000007659

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