Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49548
Common Name:	2-thiothiazolidine-4-carboxylic acid
Systematic Name:	(4R)-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
RefMet Name:	(R)-2-Thiothiazolidine-4-carboxylic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	162.9762 (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:	C4H5NO2S2
InChIKey:	SQUOCHQOQMZGQP-REOHCLBHSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Carboxylic acids and derivatives
ClassyFire subclass:	Amino acids, peptides, and analogues
ClassyFire direct parent:	Alpha amino acids and derivatives
SMILES:	C1[C@@H](C(=O)O)N=C(S)S1
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	3035791
HMDB ID:	HMDB0041805
Chemspider ID:	2299943
PhytoHub ID:	PHUB002432

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