P. aeruginosa Metabolome Database: ubiquinone(50) (PAMDB110696)

Identification Taxonomy Physical Properties Biological Properties Spectra Concentrations Links References Enzymes Transporters

Proteins (3280)

Record Information

Version

1.0

Update Date

1/22/2018 12:54:54 PM

Metabolite ID

PAMDB110696

Identification

Name:

ubiquinone(50)

Description:

Not Available

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

ubiquinone-10
coenzyme-Q₁₀

Chemical Formula:

C₅₉H₉₀O₄

Average Molecular Weight:

863.36

Monoisotopic Molecular Weight:

862.6839113774

InChI Key:

Not Available

InChI:

Not Available

CAS number:

Not Available

IUPAC Name:

Not Available

Traditional IUPAC Name:

Not Available

SMILES:

COC1(C(C(CC=C(C)CCC=C(CCC=C(C)CCC=C(CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(CCC=C(C)C)C)C)C)=C(C(C=1OC)=O)C)=O)

Chemical Taxonomy

Taxonomy Description

This compound 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

a ubiquinone (UBIQUINONE-10)

Physical Properties

State:

Not Available

Charge:

Not Available

Melting point:

Not Available

Experimental Properties:

Not Available

Predicted Properties

Property	Value	Source
Mass	863.3408	ChemAxon
logP	17.8539	ChemAxon
H-bond acceptors	4	ChemAxon
H-bond donors	0	ChemAxon
Rotatable bonds	31	ChemAxon
PSA	52.6000	ChemAxon
RO5 violations	2	ChemAxon
RO3 violations	4	ChemAxon
Refractivity	280.4950	ChemAxon
Atoms	153	ChemAxon
Rings	1	ChemAxon
Heavy atoms	63	ChemAxon
Hydrogen atoms	90	ChemAxon
Heteroatoms	4	ChemAxon
N/O atoms	4	ChemAxon
Inorganic atoms	0	ChemAxon
Halogen atoms	0	ChemAxon
Chiral centers	0	ChemAxon
R/S chiral centers	0	ChemAxon
Unknown chiral centers	0	ChemAxon
Undefined chiral centers	0	ChemAxon
Stereo double bonds	9	ChemAxon
Cis/trans stereo double bonds	0	ChemAxon
Unknown stereo double bonds	9	ChemAxon
Undefined stereo double bonds	0	ChemAxon

Biological Properties

Cellular Locations:

Not Available

Reactions:

Pathways:

superpathway of glyoxylate bypass and TCATCA-GLYOX-BYPASS
superpathway of glycolysis, pyruvate dehydrogenase, TCA, and glyoxylate bypassGLYCOLYSIS-TCA-GLYOX-BYPASS
TCA cycle I (prokaryotic)TCA

Spectra

Spectra:

Not Available

References

References:

Not Available

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
CAS	1339-63-5

ubiquinone(50) (PAMDB110696)

Structure for ubiquinone(50) (PAMDB110696)