Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67900
Common Name:	Tosyl-L-lysine chloromethyl ketone
Systematic Name:	N-[(1S)-5-amino-1-(2-chloroacetyl)pentyl]-4-methyl-benzenesulfonamide
Synonyms:	Tosyllysyl chloromethyl ketone; CHEMBL466465; alpha-Tosyl-L-lysylchloromethyl ketone; BRN 2885388; N-alpha-Tosyl-L-lysyl-chloromethylketone [PubChem Synonyms]
Exact Mass:	332.0961 (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:	C14H21ClN2O3S
InChIKey:	RDFCSSHDJSZMTQ-ZDUSSCGKSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Toluenes [C0001091]
ClassyFire direct parent:	P-toluenesulfonamides [C0004517]
SMILES:	Cc1ccc(cc1)S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	73094
KEGG ID:	C00896
Plant Metabolite Hub(Pmhub):	MS000017012

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