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Record Information

Version

2.0

Creation Date

2012-10-22 13:35:02 -0600

Update Date

2015-06-03 17:26:44 -0600

Secondary Accession Numbers

ECMDB23438

Identification

Name:

2-methoxy-6-(all-trans-octaprenyl)-1,4-benzoquinol

Description

2-methoxy-6-(all-trans-octaprenyl)-1,4-benzoquinol is involved in the ubiquinone biosynthesis pathway. It is a substrate of 2-methoxy-6-polyprenyl-1,4-benzoquinol methylase.

Structure

MOL SDF PDB SMILES InChI

Synonyms:

Not Available

Chemical Formula:

C₄₁H₆₂O₃

Weight:

Average: 602.9292
Monoisotopic: 602.46989585

InChI Key:

UYOTUQMGDWWWEX-KEZUSTJDSA-N

InChI:

InChI=1S/C41H62O3/c1-31(2)25-26-36(7)23-13-21-34(5)19-11-17-32(3)15-10-16-33(4)18-12-20-35(6)22-14-24-37(8)27-28-38-29-39(42)30-40(44-9)41(38)43/h15,18-19,22-23,25,27,29-30,42-43H,10-14,16-17,20-21,24,26,28H2,1-9H3/b32-15+,33-18+,34-19+,35-22+,36-23+,37-27+

CAS number:

Not Available

IUPAC Name:

2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,26-heptamethylheptacosa-2,6,10,14,18,22,25-heptaen-1-yl]-6-methoxybenzene-1,4-diol

Traditional IUPAC Name:

2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,26-heptamethylheptacosa-2,6,10,14,18,22,25-heptaen-1-yl]-6-methoxybenzene-1,4-diol

SMILES:

COC1=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(O)=C1

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 2-polyprenyl-6-methoxyphenols. 2-polyprenyl-6-methoxyphenols are compounds containing a polyisoprene chain attached at the 2-position of a 6-methoxyphenol group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenylphenols

Direct Parent

2-polyprenyl-6-methoxyphenols

Alternative Parents

Substituents

2-polyprenyl-6-methoxyphenol
Polyprenylbenzoquinol
Sesterterpenoid
Prenylbenzoquinol
Methoxyphenol
Phenoxy compound
Methoxybenzene
Phenol ether
Hydroquinone
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State:

Not Available

Charge:

Melting point:

Not Available

Experimental Properties:

Property	Value	Source

Predicted Properties

Property	Value	Source
Water Solubility	0.00034 g/L	ALOGPS
logP	9.06	ALOGPS
logP	12.45	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	9.73	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	198.94 m³·mol⁻¹	ChemAxon
Polarizability	76.49 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations:

Membrane

Reactions:

SMPDB Pathways:

Not Available

KEGG Pathways:

Not Available

EcoCyc Pathways:

Not Available

Concentrations

Not Available

Spectra

Spectra:

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1234259000-6152d454898b5af0077a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0687930000-976694667a56ac0213fe	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-1398630000-37a68803a18b1bfa0240	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1234259000-6152d454898b5af0077a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0687930000-976694667a56ac0213fe	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-1398630000-37a68803a18b1bfa0240	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000009000-9d12b5d24fcea18e3d2c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0100079000-e32aab9dd091b8d52142	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00y0-2200190000-57e0ab5fa30bb3848f1f	View in MoNA
MS	Mass Spectrum (Electron Ionization)	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer

References

References:

Not Available

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
CHEBI ID	Not Available
HMDB ID	Not Available
Pubchem Compound ID	Not Available
Kegg ID	Not Available
ChemSpider ID	Not Available
Wikipedia ID	Not Available
BioCyc ID	Not Available

Structural search and advanced query search is temporarily unavailable. We are working to fix this issue. Thank you for your support and patience.

2-methoxy-6-(all-trans-octaprenyl)-1,4-benzoquinol (M2MDB003828)

Structure for #<Compound:0xa9157530>