Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	199700
Common Name:	2,3-Dihydroxy-5-methylthio-4-pentenoic acid
Systematic Name:	(E,2R,3R)-2,3-dihydroxy-5-methylsulfanyl-pent-4-enoic acid
RefMet Name:	2,3-Dihydroxy-5-methylthio-4-pentenoic acid
Synonyms:	2,3-Dihydroxy-5-methylthio-4-pentenoate; DMTPA [PubChem Synonyms]
Exact Mass:	178.0300 (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:	C6H10O4S
InChIKey:	XMZBEAXQGSBWLG-BKDNXVRYSA-N
LIPID MAPS Category:	Fatty Acyls
LIPID MAPS mainclass:	Fatty acids
LIPID MAPS subclass:	Hydroxy FA
SMILES:	CS/C=C/[C@H]([C@H](C(=O)O)O)O
Studies:	Available studies (via RefMet name)

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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