Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42723
Common Name:	Trimethadione
Systematic Name:	trimethyl-1,3-oxazolidine-2,4-dione
RefMet Name:	Trimethadione
Synonyms:	[PubChem Synonyms]
Exact Mass:	143.0582 (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:	C6H9NO3
InChIKey:	IRYJRGCIQBGHIV-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Azolidines [C0002491]
ClassyFire subclass:	Oxazolidines [C0000108]
ClassyFire direct parent:	Oxazolidinediones [C0000197]
MoNA MS spectra:	View MS spectra
SMILES:	CC1(C)C(=O)N(C)C(=O)O1
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5576
CHEBI ID:	131804
HMDB ID:	HMDB0014491
Chemspider ID:	5374
EPA CompTox DB:	DTXCID801396

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