Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	206784
Common Name:	S-2-Carboxyethylcysteine
Systematic Name:	(2R)-2-amino-3-(2-carboxyethylsulfanyl)propanoic acid
Synonyms:	S-(2-Carboxyethyl)-L-cysteine; S-(2-Carboxyethyl)-cysteine; S-2-Carboxyethylcysteine [PubChem Synonyms]
Exact Mass:	193.0409 (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:	C6H11NO4S
InChIKey:	FBPINGSGHKXIQA-BYPYZUCNSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Carboxylic acids and derivatives
ClassyFire subclass:	Amino acids, peptides, and analogues
ClassyFire direct parent:	L-cysteine-S-conjugates
SMILES:	C(CSC[C@@H](C(=O)O)N)C(=O)O
Studies:	-

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External database links:

PubChem CID:	23618202
Chemspider ID:	19955528

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