RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0108791
RefMet name	Mefloquine
Systematic name	[2,8-bis(trifluoromethyl)quinolin-4-yl](piperidin-2-yl)methanol
Synonyms	PubChem Synonyms
Exact mass	378.116681 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C17H16F6N2O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	62892 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t 12-,15+/m0/s1
InChIKey	XEEQGYMUWCZPDN-SWLSCSKDSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1CCN[C@@H](C1)[C@@H](c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Anthranilic acid alkaloids
Sub Class	Quinazoline alkaloids
Distribution of Mefloquine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Mefloquine
External Links
Pubchem CID	456309
ChEBI ID	63684
KEGG ID	C07633
HMDB ID	HMDB0014502
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)