Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	206904
Common Name:	Aldoxycarb
Systematic Name:	[(E)-(2-methyl-2-methylsulfonylpropylidene)amino] N-methylcarbamate
Synonyms:	[PubChem Synonyms]
Exact Mass:	222.0674 (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:	C7H14N2O4S
InChIKey:	YRRKLBAKDXSTNC-WEVVVXLNSA-N
ClassyFire superclass:	Organosulfur compounds
ClassyFire class:	Sulfonyls
ClassyFire subclass:	Sulfones
ClassyFire direct parent:	Sulfones
SMILES:	CC(C)(/C=N/OC(=O)NC)S(=O)(=O)C
Studies:	Available studies(via PubChem CID)

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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