Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	41980
Common Name:	Ubiquinol-6
Systematic Name:	2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
RefMet Name:	Ubiquinol-6
Synonyms:	[PubChem Synonyms]
Exact Mass:	592.4492 (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:	C39H60O4
InChIKey:	DYOSCPIQEYRQEO-LPHQIWJTSA-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/Cc1c(C)c(c(c(c1O)OC)OC)O)/C)/C)/C)/C)/C)C
Studies:	Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms:	43
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	19
van der Waals Molecular volume:	671.40 Å3 molecule-1
Toplogical Polar Sufrace Area:	58.92 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	11.56
Molar Refractivity:	185.70
Fraction sp3 Carbons:	0.54
sp3 Carbons:	21

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