Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70064
Common Name:	METHITURAL
Systematic Name:	5-(1-methylbutyl)-5-(2-methylsulfanylethyl)-2-thioxo-hexahydropyrimidine-4,6-dione
RefMet Name:	Methitural
Synonyms:	Thiomethibumalum; Methituralum; Metitural; AC1MHTWF [PubChem Synonyms]
Exact Mass:	288.0966 (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:	C12H20N2O2S2
InChIKey:	KEMCRVSPPRNENL-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Diazines [C0001346]
ClassyFire subclass:	Pyrimidines and pyrimidine derivatives [C0000075]
ClassyFire direct parent:	Thiobarbituric acid derivatives [C0001122]
SMILES:	CCCC(C)C1(CCSC)C(=O)NC(=S)NC1=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3032307
KEGG ID:	C07558
Plant Metabolite Hub(Pmhub):	MS000019589

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