Metabolomics Structure Database

 
MW REGNO: 37578
Common Name:Ubiquinol 8
Systematic Name:2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-2,5-diene-1,4-diol
RefMet Name:Ubiquinol-8
Synonyms: [PubChem Synonyms]
Exact Mass:
730.5900 (neutral)    Calculate m/z:
Formula:C49H78O4
InChIKey:FLVUMORHBJZINO-SGHXUWJISA-N
LIPID MAPS Category:Prenol Lipids
LIPID MAPS mainclass:Quinones and hydroquinones
LIPID MAPS subclass:Ubiquinones
SMILES:CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C)C(C(=C(C1O)OC)OC)O)/C)/C)/C)/C)/C)/C)/C)C
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:22833558
CHEBI ID:61682
HMDB ID:HMDB0304523
Chemspider ID:17216048
METLIN ID:5974

Calculated physicochemical properties (?):

Heavy Atoms: 53  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 25  
van der Waals Molecular volume: 852.66 Å3 molecule-1  
Toplogical Polar Sufrace Area: 58.92 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 4  
logP: 14.56  
Molar Refractivity: 231.77  
Fraction sp3 Carbons: 0.59  
sp3 Carbons: 29  

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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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