ContaminantDB: Ubidecarenone

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:42:49 UTC

Update Date

2016-11-09 01:14:26 UTC

Accession Number

CHEM011666

Identification

Common Name

Ubidecarenone

Class

Small Molecule

Description

Coenzyme Coenzyme coenzyme Coenzyme q101010, also known as Coenzyme coenzyme Coenzyme q1010 or coenzyme Q10, belongs to the class of organic compounds known as ubicoenzyme Coenzyme q10uinones. These are coenzyme Coenzyme coenzyme Coenzyme q1010 derivatives containing a 5, 6-dimethoxy-3-methyl(1,4-benzocoenzyme Coenzyme q10uinone) moiety to which an isoprenyl group is attached at ring position 2(or 6). Coenzyme Coenzyme coenzyme Coenzyme q101010 is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Coenzyme Coenzyme coenzyme Coenzyme q101010 exists in all living species, ranging from bacteria to humans. Coenzyme Coenzyme coenzyme Coenzyme q101010 participates in a number of enzymatic reactions, within cattle. In particular, Coenzyme Coenzyme coenzyme Coenzyme q101010 and glycerol 3-phosphate can be converted into ubicoenzyme Coenzyme q10uinol 8 and dihydroxyacetone phosphate through its interaction with the enzyme glycerol-3-phosphate dehydrogenase, mitochondrial. In addition, Coenzyme Coenzyme coenzyme Coenzyme q101010 and succinic acid can be converted into ubicoenzyme Coenzyme q10uinol 8 and fumaric acid through the action of the enzyme succinate dehydrogenase. In cattle, coenzyme Coenzyme coenzyme Coenzyme q101010 is involved in the metabolic pathway called the mitochondrial electron transport chain pathway.

Contaminant Sources

FooDB Chemicals
HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Coenzyme Q10 semiquinone	HMDB
Ubidecarenone	MeSH, HMDB
Coenzyme Q10, (Z,Z,Z,Z,Z,Z,e,e,e)-isomer	MeSH, HMDB
Ubisemiquinone radical	MeSH, HMDB
2,3-Dimethoxy-5-methyl-6-decaprenylbenzoquinone	MeSH, HMDB
CoQ10	MeSH, HMDB
Q-Ter	MeSH, HMDB
CO-Enzyme Q10	MeSH, HMDB
Coenzyme Q10	MeSH
bio-Quinone Q10	MeSH, HMDB
Ubiquinone 50	MeSH, HMDB
CoQ 10	MeSH, HMDB
Coenzyme Q10, ion (1-), (all-e)-isomer	MeSH, HMDB
Ubiquinone Q10	MeSH, HMDB
2-((all-e)-3,7,11,15,19,23,27,31,35,39-Decamethyl-2,6,10,14,18,22,26,30,34,38-tetracontadecaenyl)-5,6-dimethoxy-3-methyl-p-benzoquinone	HMDB
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-methyl-1,4-benzoquinone	HMDB
Adelir	HMDB
all-trans-Ubiquinone	HMDB
CoQ	HMDB
Q	HMDB
Q 199	HMDB
Q10	HMDB
Ubiquinone	HMDB
Ubiquinone 10	HMDB, MeSH
UBIQUINONE-10	HMDB
(all-e)-2,3-Dimethoxy-5-methyl-6-(3,7,11,15,19,23,27,31-octamethyl-2,6,10,14,18,22,26,30-dotriacontaoctaenyl)-2,5-cyclohexadiene-1,4-dione	HMDB
(all-e)-2-(3,7,11,15,19,23,27,31,35,39-Decamethyl-2,6,10,14,18,22,26,30,34,38-tetracontadecaenyl)-5,6-dimethoxy-3-methyl-2,5-cyclohexadiene-1,4-dione	HMDB
2-(3,7,11,15,19,23,27,31,35,39-Decamethyl-2,6,10,14,18,22,26,30,34,38-tetracontadecaenyl)-5,6-dimethoxy-3-methyl-p-benzoquinone	HMDB
2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-Decamethyl-2,6,10,14,18,22,26,30,34,38-tetracontadecaenyl]-5,6-dimethoxy-3-methyl- 2,5-cyclohexadiene-1,4-dione	HMDB
4-Ethyl-5-fluoropyrimidine	HMDB
Aqua Q 10l10	HMDB
Aqua Q10	HMDB
Bio-quinon	HMDB
Ensorb	HMDB
Kaneka Q10	HMDB
Kudesan	HMDB
Li-Q-sorb	HMDB
Liquid-Q	HMDB
Neuquinon	HMDB
Neuquinone	HMDB
PureSorb Q 40	HMDB
Q 10AA	HMDB
Q-Gel	HMDB
Q-Gel 100	HMDB
Unbiquinone	HMDB
Unispheres Q 10	HMDB
Ubisemiquinone	HMDB, MeSH

Chemical Formula

C₅₉H₉₀O₄

Average Molecular Mass

863.344 g/mol

Monoisotopic Mass

862.684 g/mol

CAS Registry Number

303-98-0

IUPAC Name

2-[(2E,6E,10E,14E,18E,22E,26Z,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-methylcyclohexa-2,5-diene-1,4-dione

Traditional Name

ubisemiquinone

SMILES

COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O

InChI Identifier

InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+

InChI Key

ACTIUHUUMQJHFO-UPTCCGCDSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as ubiquinones. These are coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methyl(1,4-benzoquinone) moiety to which an isoprenyl group is attached at ring position 2(or 6).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Ubiquinones

Alternative Parents

Substituents

Polyterpenoid
Polyprenylbenzoquinone
Ubiquinone skeleton
Quinone
P-benzoquinone
Vinylogous ester
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00019 g/L	ALOGPS
logP	9.94	ALOGPS
logP	17.16	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	286.61 m³·mol⁻¹	ChemAxon
Polarizability	111.43 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dj-0211111090-6a869102747ec5ae93a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-1859498220-7339f4669211f439f21a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kb-2131239600-0459da83925ec9d0e79f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000000090-b50a0138d910d6641b72	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08i4-0000000890-33ee289015ac39ff3df8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000b-3000000940-d7a250f754c937cceb37	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0002139

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Coenzyme Q10

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

5926222

Kegg Compound ID

Not Available

YMDB ID

YMDB16129

ECMDB ID

ECMDB01072

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Ubidecarenone (CHEM011666)

Structure for CHEM011666: Ubidecarenone