Metabolomics Structure Database

MDLMOL SDF CSV TSV

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: (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:	C59H92O4
InChIKey:	QNTNKSLOFHEFPK-UPTCCGCDSA-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/CC/C(=C/CC/C(=C/Cc1c(C)c(c(c(c1O)OC)OC)O)/C)/C)/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:	9962735
CHEBI ID:	64183
HMDB ID:	HMDB0013111
Chemspider ID:	8138335
MetaCyc ID:	CPD-9958
Plant Metabolite Hub(Pmhub):	MS000250892

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

Human Pathway links:

REACTOME 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