Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78521
Common Name:	3-(N-acetyl-L-cystein-S-yl) acetaminophen
Systematic Name:	(2R)-2-acetamido-3-(5-acetamido-2-hydroxy-phenyl)sulfanyl-propanoic acid
RefMet Name:	3-(N-Acetyl-L-cystein-S-yl) acetaminophen
Synonyms:	Acetaminophen-2-mercapturate; 2-hydroxyphenyl)sulfanylpropanoic acid [PubChem Synonyms]
Exact Mass:	312.0780 (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:	C13H16N2O5S
InChIKey:	DVPRQNKJGQEICH-JTQLQIEISA-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)Nc1ccc(c(c1)SC[C@@H](C(=O)O)NC(=O)C)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	83967
CHEBI ID:	133435
HMDB ID:	HMDB0242140
Chemspider ID:	75765

Calculated physicochemical properties:

No data available

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