P. aeruginosa Metabolome Database: citronellate (PAMDB110794)

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

PAMDB110794

Identification

Name:

citronellate

Description:

Not Available

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

Atu'
WIDTH
254);" onmouseout="return nd();"> Acylic monoterpene utilization :
citronellate → citronellyl-CoA

Chemical Formula:

C₁₀H₁₇O₂

Average Molecular Weight:

169.24

Monoisotopic Molecular Weight:

170.130679822

InChI Key:

Not Available

InChI:

Not Available

CAS number:

Not Available

IUPAC Name:

Not Available

Traditional IUPAC Name:

Not Available

SMILES:

CC(=CCCC(CC(=O)[O-])C)C

Chemical Taxonomy

Taxonomy Description

This compound belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Substituents

Acyclic monoterpenoid
Medium-chain fatty acid
Branched fatty acid
Methyl-branched fatty acid
Unsaturated fatty acid
Fatty acyl
Fatty acid
Carboxylic acid salt
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Carbonyl group
Organic oxide
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

citronellate (CPD-12895)

Physical Properties

State:

Not Available

Charge:

Not Available

Melting point:

Not Available

Experimental Properties:

Not Available

Predicted Properties

Property	Value	Source
Mass	169.2404	ChemAxon
logP	1.5089	ChemAxon
H-bond acceptors	2	ChemAxon
H-bond donors	0	ChemAxon
Rotatable bonds	5	ChemAxon
PSA	40.1300	ChemAxon
RO5 violations	0	ChemAxon
RO3 violations	1	ChemAxon
Refractivity	49.5395	ChemAxon
Atoms	29	ChemAxon
Rings	0	ChemAxon
Heavy atoms	12	ChemAxon
Hydrogen atoms	17	ChemAxon
Heteroatoms	2	ChemAxon
N/O atoms	2	ChemAxon
Inorganic atoms	0	ChemAxon
Halogen atoms	0	ChemAxon
Chiral centers	1	ChemAxon
R/S chiral centers	0	ChemAxon
Unknown chiral centers	0	ChemAxon
Undefined chiral centers	1	ChemAxon
Stereo double bonds	0	ChemAxon
Cis/trans stereo double bonds	0	ChemAxon
Unknown stereo double bonds	0	ChemAxon
Undefined stereo double bonds	0	ChemAxon

Biological Properties

Cellular Locations:

Not Available

Reactions:

Pathways:

Acylic monoterpene utilizationPWYB-5720

Spectra

Spectra:

Not Available

References

References:

Not Available

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
PseudoCyc	CPDB-5662

citronellate (PAMDB110794)

Structure for citronellate (PAMDB110794)