Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	145829
Common Name:	Levocabastine
Systematic Name:	(3S,4R)-3-methyl-4-phenyl-1-[(1s,4s)-4-cyano-4-(4-fluorophenyl)cyclohexyl]piperidine-4-carboxylic acid
RefMet Name:	Levocabastine
Synonyms:	Levocabastina; Levocabastine; Levocabastinum [PubChem Synonyms]
Exact Mass:	420.2213 (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:	C26H29FN2O2
InChIKey:	ZCGOMHNNNFPNMX-KYTRFIICSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Piperidines [C0000195]
ClassyFire subclass:	Phenylpiperidines [C0000303]
SMILES:	C[C@@H]1CN(CC[C@@]1(c1ccccc1)C(=O)O)[C@@H]1CC[C@@](CC1)(C#N)c1ccc(cc1)F
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	54385
HMDB ID:	HMDB0015238
Drugbank ID:	DB01106
Plant Metabolite Hub(Pmhub):	MS000003490

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