Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	61769
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]benzene-1,4-diol
Synonyms:	reduced coenzyme Q8; ubiquinol(8); ubiquinol-8 [PubChem Synonyms]
Exact Mass:	728.5744 (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:	C49H76O4
InChIKey:	LOJUQFSPYHMHEO-SGHXUWJISA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/Cc1c(C)c(c(c(c1O)OC)OC)O)/C)/C)/C)/C)/C)/C)/C)C
Studies:	-

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PubChem CID:	25074411
CHEBI ID:	61682
HMDB ID:	HMDB0001060
MetaCyc ID:	CPD-9956

Calculated physicochemical properties (?):

Heavy Atoms:	53
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	25
van der Waals Molecular volume:	839.12 Å3 molecule-1
Toplogical Polar Sufrace Area:	58.92 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	15.02
Molar Refractivity:	231.68
Fraction sp3 Carbons:	0.55
sp3 Carbons:	27

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