Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51066
Common Name:	S-acetylcysteamine
Systematic Name:	S-(2-aminoethyl) ethanethioate
Synonyms:	[PubChem Synonyms]
Exact Mass:	119.0405 (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:	C4H9NOS
InChIKey:	YBWLIIDAKFNRBL-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Thiocarboxylic acids and derivatives [C0001112]
ClassyFire subclass:	Thioesters [C0001200]
ClassyFire direct parent:	Thioesters [C0001200]
SMILES:	CC(=O)SCCN
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	28643
CHEBI ID:	17853
EPA CompTox DB:	DTXCID30226312
Plant Metabolite Hub(Pmhub):	MS000017976

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