Metabolomics Structure Database

 
MW REGNO: 42205
Common Name:Ubiquinol-10
Systematic Name:2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
RefMet Name:Ubiquinol-10
Synonyms: [PubChem Synonyms]
Exact Mass:
864.6996 (neutral)    Calculate m/z:
Formula:C59H92O4
InChIKey:QNTNKSLOFHEFPK-UPTCCGCDSA-N
ClassyFire superclass:Lipids and lipid-like molecules [C0000012]
SMILES:COc1c(O)c(C)c(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(O)c1OC
Studies:Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms: 63  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 31  
van der Waals Molecular volume: 1006.84 Å3 molecule-1  
Toplogical Polar Sufrace Area: 58.92 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 4  
logP: 18.47  
Molar Refractivity: 277.67  
Fraction sp3 Carbons: 0.56  
sp3 Carbons: 33  

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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