Metabolomics Structure Database

 
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:
Formula:C4H6N4O3
InChIKey:POJWUDADGALRAB-SFOWXEAESA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Azolidines [C0002491]
ClassyFire subclass:Imidazolidines [C0000250]
ClassyFire direct parent:Allantoins [C0002274]
MoNA MS spectra:View MS spectra
SMILES:NC(=O)N[C@H]1NC(=O)NC1=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:439714
CHEBI ID:15678
MetaCyc ID:S-ALLANTOIN

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

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