Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	61273
Common Name:	Esketamine
Systematic Name:	(2S)-2-(2-chlorophenyl)-2-(methylamino)cyclohexanone
RefMet Name:	Ketamine
Synonyms:	(-)-ketamine; (S)-(-)-ketamine; (S)-2-(o-chlorophenyl)-2-(methylamino)cyclohexanone; (S)-ketamine [PubChem Synonyms]
Exact Mass:	237.0920 (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:	C13H16ClNO
InChIKey:	YQEZLKZALYSWHR-ZDUSSCGKSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Halobenzenes [C0000035]
ClassyFire direct parent:	Chlorobenzenes [C0001099]
MoNA MS spectra:	View MS spectra
SMILES:	CN[C@@]1(CCCCC1=O)c1ccccc1Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	182137
CHEBI ID:	60799
HMDB ID:	HMDB0015352
Plant Metabolite Hub(Pmhub):	MS000000736

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