Metabolomics Structure Database

 
MW REGNO: 42778
Common Name:Secobarbital
Systematic Name:5-(pentan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione
RefMet Name:Secobarbital
Synonyms: [PubChem Synonyms]
Exact Mass:
238.1317 (neutral)    Calculate m/z:
Formula:C12H18N2O3
InChIKey:KQPKPCNLIDLUMF-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]
Massbank MS spectra:View MS spectra
SMILES:CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O
Studies:Available studies (via RefMet name)

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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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