ContaminantDB: 2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone

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

Record Information

Version

1.0

Creation Date

2016-05-26 07:20:38 UTC

Update Date

2016-11-09 01:21:28 UTC

Accession Number

CHEM036259

Identification

Common Name

2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone

Class

Small Molecule

Description

2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. 2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone exists in all eukaryotes, ranging from yeast to humans. In cattle, 2-hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone is involved in the metabolic pathway called ubiquinone biosynthesis pathway.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₈H₅₆O₄

Average Molecular Mass

576.849 g/mol

Monoisotopic Mass

576.418 g/mol

CAS Registry Number

Not Available

IUPAC Name

4-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-3,5-diene-1,2-dione

Traditional Name

4-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-hydroxy-6-methoxy-3-methylcyclohexa-3,5-diene-1,2-dione

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)CCC=C(C)C)=C(C)C(=O)C1=O

InChI Identifier

InChI=1S/C38H56O4/c1-27(2)15-10-16-28(3)17-11-18-29(4)19-12-20-30(5)21-13-22-31(6)23-14-24-32(7)25-26-34-33(8)35(39)37(41)38(42-9)36(34)40/h15,17,19,21,23,25,40H,10-14,16,18,20,22,24,26H2,1-9H3/b28-17+,29-19+,30-21+,31-23+,32-25+

InChI Key

IALHZQNPELKEGE-HGJBZHBGSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Quinone
O-benzoquinone
Vinylogous acid
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	0.00035 g/L	ALOGPS
logP	8.39	ALOGPS
logP	10.4	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	7.21	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	186.64 m³·mol⁻¹	ChemAxon
Polarizability	71.95 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-06y9-2197580000-76798e00092a2c131caf	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-003r-3147469000-8e87818f8a300107677e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone,1TMS,#1" TMS) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0213190000-920b7c37f14e9166fd52	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-055e-0549230000-d8a6fac96d7d16b96682	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kb-2124910000-a366c27333a192119553	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000190000-3f54bfed75c669f7dc33	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00vi-2000190000-f1b2a4654166322d6bb1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fr-9200760000-68e907ef0147e68a9d30	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-003r-3319380000-9dc69ff763b6321e9657	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-4429300000-12764c6c973b0da55978	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01po-9416000000-0eefff51a1672a90802a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000090000-774ca73f3ba2d11a3818	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004j-0711090000-843349735a4269148d36	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-0962220000-a82e4a622f5f27c214ac	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

HMDB0006820

FooDB ID

FDB024100

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

Not Available

Chemspider ID

4444377

ChEBI ID

Not Available

PubChem Compound ID

5280828

Kegg Compound ID

C05805

YMDB ID

YMDB16190

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone (CHEM036259)

Structure for CHEM036259: 2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone