Identification

PhytoHub ID
PHUB000942
Name
Farnesoic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
236.355
Monoisotopic Mass
236.177630013
Chemical Formula
C15H24O2
IUPAC Name
3,7,11-trimethyldodeca-2,6,10-trienoic acid
InChI Key
WJHFZYAELPOJIV-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)
SMILES
CC(C)=CCCC(C)=CCCC(C)=CC(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
4.12e-02 g/l
LogS (ALOGPS)
-3.76
LogP (ALOGPS)
4.68
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
7
Polar Surface Area
37.3
Refractivity
74.8521
Polarizability
28.885238607528283
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.921709973191047
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Terpenoids
Class
Sesquiterpenoids
Sub-class
Not Available

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
FarnesolTerpenoidsSesquiterpenoidsNot AvailableShow Precursor

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Sesquiterpenoids
Direct Parent Name
Sesquiterpenoids
Alternative Parent Names
["Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Medium-chain fatty acids", "Methyl-branched fatty acids", "Monocarboxylic acids and derivatives", "Organic oxides", "Unsaturated fatty acids"]
External Descriptor Annotations
["alpha,beta-unsaturated monocarboxylic acid", "methyl-branched fatty acid", "trienoic fatty acid"]
Substituent Names
["Aliphatic acyclic compound", "Branched fatty acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Farsesane sesquiterpenoid", "Fatty acid", "Fatty acyl", "Hydrocarbon derivative", "Medium-chain fatty acid", "Methyl-branched fatty acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Sesquiterpenoid", "Unsaturated fatty acid"]

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Precursor(s)

PrecursorFood SourceFood Source Group
FarnesolAppleFruit, Pomes PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Farnesol Farnesoic acidin vitro (rat)Not AvailableunknownNot AvailableNot AvailableNot AvailableC15H24O2236.177630013 Publications

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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