Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67778
Common Name:	FENOTHIOCARB SULFOXIDE
Systematic Name:	N,N-dimethyl-1-(4-phenoxybutylsulfinyl)formamide
RefMet Name:	Fenothiocarb sulfoxide
Synonyms:	AC1L1RWZ; C11085; AC1Q5I1W; N,N-dimethyl-1-(4-phenoxybutylsulfinyl)formamide [PubChem Synonyms]
Exact Mass:	269.1086 (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:	C13H19NO3S
InChIKey:	WGIJTANMVWTGKB-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenol ethers [C0002341]
ClassyFire subclass:	Phenol ethers [C0002341]
ClassyFire direct parent:	Aromatic homomonocyclic compounds
SMILES:	CN(C)C(=O)S(=O)CCCCOc1ccccc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	59771
KEGG ID:	C11085
Plant Metabolite Hub(Pmhub):	MS000022109

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