RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153171
RefMet name	Flucythrinate
Systematic name	cyano(3-phenoxyphenyl)methyl (2S)-2-[4-(difluoromethoxy)phenyl]-3-methylbutanoate
Synonyms	PubChem Synonyms
Exact mass	451.159515 (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	C26H23F2NO4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	55027 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17, 23-24,26H,1-2H3/t23?,24-/m0/s1
InChIKey	GBIHOLCMZGAKNG-CGAIIQECSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)[C@@H](c1ccc(cc1)OC(F)F)C(=O)OC(C#N)c1cccc(c1)Oc1ccccc1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty esters
Sub Class	Wax monoesters
Distribution of Flucythrinate 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 Flucythrinate
External Links
Pubchem CID	12797557
ChEBI ID	34763
KEGG ID	C14524
HMDB ID	HMDB0252327
EPA CompTox	DTXCID20209134
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)