Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	58038
Common Name:	6-decylubiquinol
Systematic Name:	2-decyl-5,6-dimethoxy-3-methylbenzene-1,4-diol
RefMet Name:	6-Decylubiquinol
Synonyms:	2-decyl-5,6-dimethoxy-3-methyl-1,4-benzenediol; 6-Decylubiquinol; 6-decylubiquinol; Decylubiquinol [PubChem Synonyms]
Exact Mass:	324.2301 (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:	C19H32O4
InChIKey:	FZPHMACGWIAGFA-UHFFFAOYSA-N
LIPID MAPS Category:	Prenol Lipids
LIPID MAPS mainclass:	Quinones and hydroquinones
LIPID MAPS subclass:	Ubiquinones
SMILES:	CCCCCCCCCCc1c(C)c(c(c(c1O)OC)OC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11954189
CHEBI ID:	52021
MetaCyc ID:	CPD-7249
Plant Metabolite Hub(Pmhub):	MS000024628

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	11
van der Waals Molecular volume:	341.24 Å3 molecule-1
Toplogical Polar Sufrace Area:	58.92 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	5.11
Molar Refractivity:	93.93
Fraction sp3 Carbons:	0.68
sp3 Carbons:	13

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