Metabolomics Structure Database

 
MW REGNO: 39082
Common Name:S-Acetyldihydrolipoamide-E
Systematic Name:8-(acetylsulfanyl)-6-sulfanyloctanamide
Synonyms: [PubChem Synonyms]
Exact Mass:
249.0857 (neutral)    Calculate m/z:
Formula:C10H19NO2S2
InChIKey:WXCOTNFMLYTGPZ-UHFFFAOYSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty amides [FA08]
LIPID MAPS subclass:N-acyl amines [FA0802]
SMILES:CC(=O)SCCC(CCCCC(=O)N)S
Studies:Available studies(via PubChem CID)

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Calculated physicochemical properties (?):

Heavy Atoms: 15  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 9  
van der Waals Molecular volume: 241.88 Å3 molecule-1  
Toplogical Polar Sufrace Area: 60.16 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 2  
logP: 2.57  
Molar Refractivity: 69.19  
Fraction sp3 Carbons: 0.80  
sp3 Carbons: 8  

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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