Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78560
Common Name:	3-(cystein-S-yl)acetaminophen
Systematic Name:	3-(5-acetamido-2-hydroxy-phenyl)sulfanyl-2-amino-propanoic acid
RefMet Name:	3-(Cystein-S-yl)acetaminophen
Synonyms:	cysteine S-acetaminophen conjugate [PubChem Synonyms]
Exact Mass:	270.0674 (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:	C11H14N2O4S
InChIKey:	LLHICPSCVFRWDT-UHFFFAOYSA-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)SCC(C(=O)O)N)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5233914
CHEBI ID:	133066
HMDB ID:	HMDB0242116
Chemspider ID:	4403253
Plant Metabolite Hub(Pmhub):	MS000213924

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