Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	74854
Common Name:	N-Acetyl-S- (3-hydroxypropyl)-L-cysteine
Systematic Name:	(2R)-2-acetamido-3-(3-hydroxypropylsulfanyl)propanoic acid
RefMet Name:	N-Acetyl-S-(3-hydroxypropyl)-cysteine
Synonyms:	[PubChem Synonyms]
Exact Mass:	221.0722 (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:	C8H15NO4S
InChIKey:	FMWPQZPFBAHHMB-ZETCQYMHSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Amino acids and derivatives [C0000347]
SMILES:	CC(=O)N[C@@H](CSCCCO)C(O)=O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	119083
CHEBI ID:	165884
HMDB ID:	HMDB0245906

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