Metabolomics Structure Database

 
MW REGNO: 70059
Common Name:Luliconazole
Systematic Name:(2E)-2-[(4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-yl-acetonitrile
RefMet Name:Luliconazole
Synonyms:NND-502; PR-2699; NCGC00182704-01; NCGC00182704-02 [PubChem Synonyms]
Exact Mass:
352.9615 (neutral)    Calculate m/z:
Formula:C14H9Cl2N3S2
InChIKey:YTAOBBFIOAEMLL-REQDGWNSSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Benzene and substituted derivatives [C0002279]
ClassyFire subclass:Halobenzenes [C0000035]
ClassyFire direct parent:Dichlorobenzenes [C0002564]
SMILES:N#C/C(=C1/SC[C@@H](S/1)c1ccc(Cl)cc1Cl)/[n]1c[n]cc1
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:3003141
CHEBI ID:34825
HMDB ID:HMDB0254197
KEGG ID:C13478
EPA CompTox DB:DTXCID00810464
Plant Metabolite Hub(Pmhub):MS000023249

Calculated physicochemical properties (?):

Heavy Atoms: 21  
Rings: 3  
Aromatic Rings: 2  
Rotatable Bonds: 2  
van der Waals Molecular volume: 271.20 Å3 molecule-1  
Toplogical Polar Sufrace Area: 41.61 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 3  
logP: 5.35  
Molar Refractivity: 90.80  
Fraction sp3 Carbons: 0.14  
sp3 Carbons: 2  

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

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