Valencene
precursor
Showing entry for Valencene
Identification
- PhytoHub ID
- PHUB000152
- Name
- Valencene
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 204.357
- Monoisotopic Mass
- 204.187800773
- Chemical Formula
- C15H24
- IUPAC Name
- (3R,4aS,5R)-4a,5-dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene
- InChI Key
- QEBNYNLSCGVZOH-ZECJTJDJNA-N
- InChI Identifier
InChI=1/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/s2
- SMILES
C[C@@H]1CCC=C2CC[C@H](C[C@@]12C)C(C)=C
- Structure
Structure for Valencene
Calculated Properties
- Solubility (ALOGPS)
- 2.87e-03 g/l
- LogS (ALOGPS)
- -4.85
- LogP (ALOGPS)
- 5.86
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 1
- Polar Surface Area
- 0.0
- Refractivity
- 67.4524
- Polarizability
- 26.08986924613804
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 61700
- PubChem
- 9855795
- Chemistry Dashboard
- DTXSID8047052
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Sesquiterpenoids
- Sub-class
- Not Available
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| JP000330 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP002826 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP002832 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP002842 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP002848 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP002849 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP005159 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP005160 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP005249 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP005451 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP010674 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP010687 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP010689 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP010691 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP012082 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Orange juice | Beverages, Non-alcoholic | 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