Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1890
Common Name:	3-methyl-thiopropionic acid
Systematic Name:	3-(methyl-sulfanyl)-propanoic acid
RefMet Name:	3-Methyl-thiopropionic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	120.0245 (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:	C4H8O2S
InChIKey:	CAOMCZAIALVUPA-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Thia fatty acids [FA0113]
SMILES:	CSCCC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	563
LIPID MAPS ID:	LMFA01130006
CHEBI ID:	1438
HMDB ID:	HMDB0001527
KEGG ID:	C08276
Chemspider ID:	547
METLIN ID:	6300
MetaCyc ID:	CPD-7672
Plant Metabolite Hub(Pmhub):	MS000019798

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