Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	29080
Common Name:	Coenzyme Q8
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-octaenyl]cyclohexa-2,5-diene-1,4-dione
RefMet Name:	Coenzyme Q8
Synonyms:	[PubChem Synonyms]
Exact Mass:	726.5587 (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:	C49H74O4
InChIKey:	ICFIZJQGJAJRSU-SGHXUWJISA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Quinones and hydroquinones [PR02]
LIPID MAPS subclass:	Ubiquinones [PR0201]
NP-MRD NMR spectra:	View NMR spectra
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(=O)C(=C(C1=O)OC)OC)/C)/C)/C)/C)/C)/C)/C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5283546
LIPID MAPS ID:	LMPR02010005
CHEBI ID:	61683
HMDB ID:	HMDB0304524
KEGG ID:	C17569
MetaCyc ID:	UBIQUINONE-8
Natural Products Atlas ID:	NP017608
NP-MRD ID(NMR):	NP0004839
Plant Metabolite Hub(Pmhub):	MS000025908

Calculated physicochemical properties (?):

Heavy Atoms:	53
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	25
van der Waals Molecular volume:	847.38 Å3 molecule-1
Toplogical Polar Sufrace Area:	52.60 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	4
logP:	14.40
Molar Refractivity:	228.74
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