P. aeruginosa Metabolome Database: methyl-1,4-benzoquinone (PAMDB120071)

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

Proteins (3280)

Record Information

Version

1.0

Update Date

1/22/2018 11:54:54 AM

Metabolite ID

PAMDB120071

Identification

Name:

methyl-1,4-benzoquinone

Description:

Not Available

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

Not Available

Chemical Formula:

C₇H₆O₂

Average Molecular Weight:

Not Available

Monoisotopic Molecular Weight:

122.03678

InChI Key:

VTWDKFNVVLAELH-UHFFFAOYSA-N

InChI:

InChI=1S/C7H6O2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3

CAS number:

Not Available

IUPAC Name:

Not Available

Traditional IUPAC Name:

Not Available

SMILES:

CC1(C(=O)C=CC(=O)C=1)

Chemical Taxonomy

Taxonomy Description

This compound belongs to the class of organic compounds known as p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

P-benzoquinones

Alternative Parents

Substituents

P-benzoquinone
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

a small molecule (CPD0-1156)

Physical Properties

State:

Not Available

Charge:

Melting point:

Not Available

Experimental Properties:

Not Available

Predicted Properties

Property	Value	Source
Molecular Weight	122.123 g/mol	PubChem
XLogP3	0.7	PubChem
Hydrogen Bond Donor Count	0	PubChem
Hydrogen Bond Acceptor Count	2	PubChem
Rotatable Bond Count	0	PubChem
Exact Mass	122.037 g/mol	PubChem
Monoisotopic Mass	122.037 g/mol	PubChem
Topological Polar Surface Area	34.1 A^2	PubChem
Heavy Atom Count	9	PubChem
Formal Charge	0	PubChem
Complexity	221	PubChem
Isotope Atom Count	0	PubChem
Defined Atom Stereocenter Count	0	PubChem
Undefined Atom Stereocenter Count	0	PubChem
Defined Bond Stereocenter Count	0	PubChem
Undefined Bond Stereocenter Count	0	PubChem
Covalently-Bonded Unit Count	1	PubChem

Biological Properties

Cellular Locations:

Not Available

Reactions:

Hydrogen ion + methyl-1,4-benzoquinone + NADPH → methyl-1,4-benzoquinol + NADP+

Pathways:

Spectra

Spectra:

Not Available

References

References:

Not Available

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
CHEMSPIDER	10651
CHEBI	351431
PUBCHEM	11122

methyl-1,4-benzoquinone (PAMDB120071)

Structure for methyl-1,4-benzoquinone (PAMDB120071)