Farnesol
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
Structure for Farnesol
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
External Links
- ChEBI
- 28600
- PubChem
- 3327
- Chemistry Dashboard
- DTXSID3032389
- MetaboLights
- MTBLC28600
- FooDB (Compounds)
- FDB014891
- PeakForestCompound
- 000113
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 Phytohub
| Spectrum Type | Instrument Type | Technology | Ion Mode | Collision Energy | View | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Positive | Not Available | View Spectrum | |
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Ei | Not Available | View Spectrum | |
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Ei | Not Available | View Spectrum | |
| LC-MS/MS | LC-ESI-QTOF | Waters QTOF Premier | Positive | 60V | View Spectrum | |
| LC-MS/MS | LC-ESI-QTOF | Waters QTOF Premier | Negative | 60V | View Spectrum | |
| LC-MS/MS | LC-ESI-QTOF | UNKNOWN | Positive | 60V | View Spectrum | |
| LC-MS/MS | LC-ESI-QTOF | UNKNOWN | Negative | 60V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 40V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 40V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Positive | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Positive | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Positive | 40V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 40V | View Spectrum |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Apple | Fruit, Pomes | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Farnesol | Farnesal | in vitro (rat) | Not Available | unknown | Not Available | Not Available | Not Available | C15H24O | 220.182715393 | Publications | |||
| Farnesol | 3,7-Dimethyl-2-octaen-1,8-dioic acid | rat | urine | host metabolism | Not Available | Not Available | Not Available | C10H16O4 | 200.104858995 | Publications | |||
| Farnesol | 3,7-Dimethyl-6-octaen-1,8-dioic acid | rat | urine | host metabolism | Not Available | Not Available | Not Available | C10H16O4 | 200.104858995 | Publications | |||
| Farnesol | 3,7-Dimethyl-2,7-decadien-1,10-dioic acid | rat | urine | host metabolism | Not Available | Not Available | Not Available | C12H18O4 | 226.12050906 | Publications | |||
| Farnesol | 3,7-Dimethyl-octan-1,8-dioic acid | rat | urine | host metabolism | Not Available | Not Available | Not Available | C10H18O4 | 202.12050906 | Publications | |||
| Farnesol | 3,7-Dimethyl-7-decaen-1,10-dioic acid | rat | urine | host metabolism | Not Available | Not Available | Not Available | C12H20O4 | 228.136159124 | Publications | |||
| Farnesol | Farnesol glucuronide | in vitro (human) | Not Available | unknown | Not Available | Not Available | Not Available | C21H34O7 | 398.230453435 | Publications | |||
| Farnesol | 12-Hydroxyfarnesol | in vitro (human) | Not Available | unknown | Not Available | Not Available | Not Available | C15H26O2 | 238.193280077 | Publications | |||
| Farnesol | Hydroxyfarnesol glucuronide | in vitro (human) | Not Available | unknown | Not Available | Not Available | Not Available | C21H34O8 | 414.4973977 | Publications | |||
| Farnesol | Farnesoic acid | in vitro (rat) | Not Available | unknown | Not Available | Not Available | Not Available | C15H24O2 | 236.177630013 | Publications | |||
| Farnesol | Farnesyl monophosphate | in vitro (rat) | Not Available | unknown | Not Available | Not Available | Not Available | C15H27O4P | 302.164696347 | Publications | |||
| Farnesol | Farnesyl pyrophosphate | in vitro (rat) | Not Available | unknown | Not Available | Not Available | Not Available | C15H28O7P2 | 382.131027238 | Publications | |||
| Farnesol | Hildebrand's acids | rat | urine | Not Available | Not Available | Not Available | Not Available | C10H14O4 | 198.089208931 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|