Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	62892
Common Name:	(+)-(11R,2'S)-erythro-mefloquine
Systematic Name:	(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl][(2S)-piperidin-2-yl]methanol
RefMet Name:	Mefloquine
Synonyms:	(+)-mefloquine; [(11R,2'S)-2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol [PubChem Synonyms]
Exact Mass:	378.1167 (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:	C17H16F6N2O
InChIKey:	XEEQGYMUWCZPDN-SWLSCSKDSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Quinolines and derivatives [C0001253]
ClassyFire subclass:	4-quinolinemethanols [C0004538]
ClassyFire direct parent:	4-quinolinemethanols [C0004538]
MoNA MS spectra:	View MS spectra
SMILES:	C1CCN[C@@H](C1)[C@@H](c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	456309
CHEBI ID:	63684
HMDB ID:	HMDB0014502
Plant Metabolite Hub(Pmhub):	MS000001700

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