Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52468
Common Name:	(methylthio)acetic acid
Systematic Name:	2-methylsulfanylacetic acid
RefMet Name:	(Methylthio)acetic acid
Synonyms:	methylmercaptoacetic acid; methylsulfenylacetic acid [PubChem Synonyms]
Exact Mass:	106.0088 (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:	C3H6O2S
InChIKey:	HGTBAIVLETUVCG-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls
LIPID MAPS mainclass:	Fatty acids
LIPID MAPS subclass:	Fatty acids
Massbank MS spectra:	View MS spectra
SMILES:	CSCC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	75551
CHEBI ID:	47870
Plant Metabolite Hub(Pmhub):	MS000009628

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