Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55986
Common Name:	Omethoate
Systematic Name:	O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] phosphorothioate
RefMet Name:	Omethoate
Synonyms:	2-Dimethoxyphosphinoylthio-N-methylacetamide; Dimethoxon; O,O-Dimethyl S-((methylcarbamoyl)methyl)phosphorothioate; O,O-Dimethyl S-(N-methylcarbamoylmethyl) phosphorothiolate; O,O-Dimethyl S-(N-methylcarbamoylmethyl) thiophosphate; O,O-Dimethyl S-[(methylcarbamoyl)methyl] phosphorothioate; O,O-Dimethyl-S-(N-methylcarbamoylmethyl)phosphorothioate; O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] thiophosphate; Phosphorothioic acid, O,O-dimethyl S-(2-(methylamino)-2-oxoethyl) ester [PubChem Synonyms]
Exact Mass:	213.0225 (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:	C5H12NO4PS
InChIKey:	PZXOQEXFMJCDPG-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Carboxylic acid derivatives [C0001093]
ClassyFire direct parent:	Secondary carboxylic acid amides [C0001663]
Massbank MS spectra:	View MS spectra
SMILES:	CNC(=O)CSP(=O)(OC)OC
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