precursor

Showing entry for Farnesol

Identification

PhytoHub ID
PHUB000121
Name
Farnesol
Systematic Name
Not Available
Synonyms
  • 3,7,11-trimethyldodeca-2,6,10-trien-1-ol
CAS Number
Not Available
Average Mass
222.372
Monoisotopic Mass
222.198365457
Chemical Formula
C15H26O
IUPAC Name
3,7,11-trimethyldodeca-2,6,10-trien-1-ol
InChI Key
CRDAMVZIKSXKFV-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3
SMILES
CC(C)=CCCC(C)=CCCC(C)=CCO
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.87e-02 g/l
LogS (ALOGPS)
-3.58
LogP (ALOGPS)
4.84
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
7
Polar Surface Area
20.23
Refractivity
74.9847
Polarizability
28.69718933151178
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.2170474067294528
pKa (strongest acidic)
16.33002421872553
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Sesquiterpenoids
Sub-class
Not Available

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
["Fatty alcohols", "Hydrocarbon derivatives", "Primary alcohols"]
External Descriptor Annotations
["a farnesol", "farnesane sesquiterpenoid", "polyprenol", "primary alcohol"]
Substituent Names
["Alcohol", "Aliphatic acyclic compound", "Farsesane sesquiterpenoid", "Fatty acyl", "Fatty alcohol", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Primary alcohol", "Sesquiterpenoid"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP008387MassBankEI-B Spectrum - -, [M]+*View Spectra
JP010694MassBankEI-B Spectrum - -, [M]+*View Spectra
PR100374MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100824MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PS088101ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS088102ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS088103ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS088104ReSpectN/A Spectrum - 40, [M+H]+View Spectra

Food Sources

NameGroup
AppleFruit, Pomes PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Farnesol Farnesalin vitro (rat)Not AvailableunknownNot AvailableNot AvailableNot AvailableC15H24O220.182715393 Publications
Farnesol 3,7-Dimethyl-2-octaen-1,8-dioic acidraturinehost metabolismNot AvailableNot AvailableNot AvailableC10H16O4200.104858995 Publications
Farnesol 3,7-Dimethyl-6-octaen-1,8-dioic acidraturinehost metabolismNot AvailableNot AvailableNot AvailableC10H16O4200.104858995 Publications
Farnesol 3,7-Dimethyl-2,7-decadien-1,10-dioic acidraturinehost metabolismNot AvailableNot AvailableNot AvailableC12H18O4226.12050906 Publications
Farnesol 3,7-Dimethyl-octan-1,8-dioic acidraturinehost metabolismNot AvailableNot AvailableNot AvailableC10H18O4202.12050906 Publications
Farnesol 3,7-Dimethyl-7-decaen-1,10-dioic acidraturinehost metabolismNot AvailableNot AvailableNot AvailableC12H20O4228.136159124 Publications
Farnesol Farnesol glucuronidein vitro (human)Not AvailableunknownNot AvailableNot AvailableNot AvailableC21H34O7398.230453435 Publications
Farnesol 12-Hydroxyfarnesolin vitro (human)Not AvailableunknownNot AvailableNot AvailableNot AvailableC15H26O2238.193280077 Publications
Farnesol Hydroxyfarnesol glucuronidein vitro (human)Not AvailableunknownNot AvailableNot AvailableNot AvailableC21H34O8414.4973977 Publications
Farnesol Farnesoic acidin vitro (rat)Not AvailableunknownNot AvailableNot AvailableNot AvailableC15H24O2236.177630013 Publications
Farnesol Farnesyl monophosphatein vitro (rat)Not AvailableunknownNot AvailableNot AvailableNot AvailableC15H27O4P302.164696347 Publications
Farnesol Farnesyl pyrophosphatein vitro (rat)Not AvailableunknownNot AvailableNot AvailableNot AvailableC15H28O7P2382.131027238 Publications
Farnesol Hildebrand's acidsraturineNot AvailableNot AvailableNot AvailableNot AvailableC10H14O4198.089208931 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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