Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68549
Common Name:	Tos-Arg-CH2Cl
Systematic Name:	2-[(4S)-5-chloro-4-(p-tolylsulfonylamino)pentyl]guanidine
Synonyms:	C02087; AC1L97R5 [PubChem Synonyms]
Exact Mass:	332.1074 (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:	C13H21ClN4O2S
InChIKey:	KSANPNINIDIXQR-NSHDSACASA-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](CCCN=C(N)N)CCl
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	439646
KEGG ID:	C02087
Plant Metabolite Hub(Pmhub):	MS000017455

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