P. aeruginosa Metabolome Database: methyl-1,4-benzoquinol (PAMDB120589)

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

PAMDB120589

Identification

Name:

methyl-1,4-benzoquinol

Description:

Not Available

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

Not Available

Chemical Formula:

C₇H₁₀O₂

Average Molecular Weight:

126.1531

Monoisotopic Molecular Weight:

126.06808

InChI Key:

LQCOHWADIZXTOZ-UHFFFAOYSA-N

InChI:

InChI=1S/C7H10O2/c1-5-4-6(8)2-3-7(5)9/h2-4,6-9H,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 secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Secondary alcohol
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

a small molecule (CPD0-1157)

Physical Properties

State:

Not Available

Charge:

Melting point:

Not Available

Experimental Properties:

Not Available

Predicted Properties

Property	Value	Source
3D Conformer	13627390	PubChem
Molecular Weight	126.155 g/mol	PubChem
XLogP3-AA	-0.1	PubChem
Hydrogen Bond Donor Count	2	PubChem
Hydrogen Bond Acceptor Count	2	PubChem
Rotatable Bond Count	0	PubChem
Exact Mass	126.068 g/mol	PubChem
Monoisotopic Mass	126.068 g/mol	PubChem
Topological Polar Surface Area	40.5 A^2	PubChem
Heavy Atom Count	9	PubChem
Formal Charge	0	PubChem
Complexity	158	PubChem
Isotope Atom Count	0	PubChem
Defined Atom Stereocenter Count	0	PubChem
Undefined Atom Stereocenter Count	2	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
PUBCHEM	13627390

methyl-1,4-benzoquinol (PAMDB120589)

Structure for methyl-1,4-benzoquinol (PAMDB120589)