Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1652
Common Name:	2-Oxo-4-methylthiobutanoic acid
Systematic Name:	2-oxo-4-methylthio-butanoic acid
RefMet Name:	2-Oxo-4-methylthiobutanoic acid
Synonyms:	4-Methylthio-2-oxobutanoic acid [PubChem Synonyms]
Exact Mass:	148.0194 (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:	C5H8O3S
InChIKey:	SXFSQZDSUWACKX-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Oxo fatty acids [FA0106]
SMILES:	CSCCC(=O)C(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	473
LIPID MAPS ID:	LMFA01060170
CHEBI ID:	33574
HMDB ID:	HMDB0001553
KEGG ID:	C01180
Chemspider ID:	460
METLIN ID:	6319
MetaCyc ID:	CPD-479
Plant Metabolite Hub(Pmhub):	MS000000159

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