Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55027
Common Name:	Flucythrinate
Systematic Name:	cyano(3-phenoxyphenyl)methyl (2S)-2-[4-(difluoromethoxy)phenyl]-3-methylbutanoate
RefMet Name:	Flucythrinate
Synonyms:	(+-)-cyano-(3-phenoxyphenyl)methyl (+)-4-(difluoromethoxy)-alpha-(1-methylethyl)benzeneacetate; Flucythrinate [PubChem Synonyms]
Exact Mass:	451.1595 (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:	C26H23F2NO4
InChIKey:	GBIHOLCMZGAKNG-CGAIIQECSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	CC(C)[C@@H](c1ccc(cc1)OC(F)F)C(=O)OC(C#N)c1cccc(c1)Oc1ccccc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	12797557
CHEBI ID:	34763
HMDB ID:	HMDB0252327
EPA CompTox DB:	DTXCID20209134
Plant Metabolite Hub(Pmhub):	MS000023775

Calculated physicochemical properties (?):

Heavy Atoms:	33
Rings:	3
Aromatic Rings:	3
Rotatable Bonds:	10
van der Waals Molecular volume:	415.20 Å3 molecule-1
Toplogical Polar Sufrace Area:	68.55 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	5
logP:	6.63
Molar Refractivity:	118.06
Fraction sp3 Carbons:	0.23
sp3 Carbons:	6

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