Farnesene-alpha
precursor
Showing entry for Farnesene-alpha
Identification
- PhytoHub ID
- PHUB000119
- Name
- Farnesene-alpha
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 204.357
- Monoisotopic Mass
- 204.187800773
- Chemical Formula
- C15H24
- IUPAC Name
- 3,7,11-trimethyldodeca-1,3,6,10-tetraene
- InChI Key
- CXENHBSYCFFKJS-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3
- SMILES
[H]C(CC([H])=C(C)C=C)=C(C)CCC=C(C)C
- Structure
Structure for Farnesene-alpha
Calculated Properties
- Solubility (ALOGPS)
- 5.19e-03 g/l
- LogS (ALOGPS)
- -4.60
- LogP (ALOGPS)
- 5.70
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 6
- Polar Surface Area
- 0.0
- Refractivity
- 73.2541
- Polarizability
- 27.03811702102358
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 0
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 39236
- PubChem
- 442368
- Chemistry Dashboard
- DTXSID1047235
- MetaboLights
- MTBLC39236
- PeakForestCompound
- 000111
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
- ["Alkatetraenes", "Branched unsaturated hydrocarbons", "Unsaturated aliphatic hydrocarbons"]
- External Descriptor Annotations
- ["a sesquiterpenoid", "farnesene"]
- Substituent Names
- ["Acyclic olefin", "Aliphatic acyclic compound", "Alkatetraene", "Branched unsaturated hydrocarbon", "Farsesane sesquiterpenoid", "Hydrocarbon", "Olefin", "Sesquiterpenoid", "Unsaturated aliphatic hydrocarbon", "Unsaturated hydrocarbon"]
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 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 |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Apple | Fruit, Pomes | Publications | Show | |
| Grape | Fruit, Berries | Publications | Show | |
| Pear | Fruit, Pomes | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available