Identification

PhytoHub ID
PHUB000118
Name
Farnesal
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
220.356
Monoisotopic Mass
220.182715393
Chemical Formula
C15H24O
IUPAC Name
3,7,11-trimethyldodeca-2,6,10-trienal
InChI Key
YHRUHBBTQZKMEX-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3
SMILES
CC(C)=CCCC(C)=CCCC(C)=CC=O
Structure

Calculated Properties

Solubility (ALOGPS)
3.29e-02 g/l
LogS (ALOGPS)
-3.83
LogP (ALOGPS)
5.56
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
7
Polar Surface Area
17.07
Refractivity
73.92669999999998
Polarizability
28.235398983086988
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.056097311875405
pKa (strongest acidic)
Not Available
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
["Enals", "Hydrocarbon derivatives", "Medium-chain aldehydes", "Organic oxides"]
External Descriptor Annotations
["an aldehyde", "enal", "farnesane sesquiterpenoid"]
Substituent Names
["Aldehyde", "Aliphatic acyclic compound", "Alpha,beta-unsaturated aldehyde", "Carbonyl group", "Enal", "Farsesane sesquiterpenoid", "Hydrocarbon derivative", "Medium-chain aldehyde", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Sesquiterpenoid"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP005487MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005489MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006315MassBankEI-B Spectrum - -, [M]+*View Spectra

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 Farnesalin vitro (rat)Not AvailableunknownNot AvailableNot AvailableNot AvailableC15H24O220.182715393 Publications

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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