Sesquiphellandrene
precursor
Showing entry for Sesquiphellandrene
Identification
- PhytoHub ID
- PHUB000147
- Name
- Sesquiphellandrene
- 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-(6-methylhept-5-en-2-yl)-6-methylidenecyclohex-1-ene
- InChI Key
- PHWISBHSBNDZDX-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3
- SMILES
CC(CCC=C(C)C)C1CCC(=C)C=C1
- Structure
Structure for Sesquiphellandrene
Calculated Properties
- Solubility (ALOGPS)
- 2.03e-03 g/l
- LogS (ALOGPS)
- -5.00
- LogP (ALOGPS)
- 5.71
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 4
- Polar Surface Area
- 0.0
- Refractivity
- 70.5495
- Polarizability
- 26.767156111820515
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 1
- 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
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 |
| 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 |
| JP010687 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP010689 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP010691 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Ginger | Herbs and Spices | 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