Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42945
Common Name:	Paramethadione
Systematic Name:	5-ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione
RefMet Name:	Paramethadione
Synonyms:	[PubChem Synonyms]
Exact Mass:	157.0739 (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:	C7H11NO3
InChIKey:	VQASKUSHBVDKGU-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:	CCC1(C)C(=O)N(C)C(=O)O1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	8280
CHEBI ID:	250989
HMDB ID:	HMDB0014755
KEGG ID:	C07411
Chemspider ID:	7979
EPA CompTox DB:	DTXCID703420
Plant Metabolite Hub(Pmhub):	MS000019542

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