Ylangene
precursor
Showing entry for Ylangene
Identification
- PhytoHub ID
- PHUB000153
- Name
- Ylangene
- Systematic Name
- Not Available
- Synonyms
- 8-isocopaene
- CAS Number
- Not Available
- Average Mass
- 204.357
- Monoisotopic Mass
- 204.187800773
- Chemical Formula
- C15H24
- IUPAC Name
- (1S)-1,3-dimethyl-8-(propan-2-yl)tricyclo[4.4.0.0^{2,7}]dec-3-ene
- InChI Key
- VLXDPFLIRFYIME-MWHZVNNOSA-N
- InChI Identifier
InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11?,12?,13?,14?,15-/m0/s1
- SMILES
CC(C)C1CC[C@@]2(C)C3CC=C(C)C2C13
- Structure
Structure for Ylangene
Calculated Properties
- Solubility (ALOGPS)
- 1.81e-03 g/l
- LogS (ALOGPS)
- -5.05
- LogP (ALOGPS)
- 3.75
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 1
- Polar Surface Area
- 0.0
- Refractivity
- 65.7679
- Polarizability
- 26.144804765722654
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 3
- 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
- ["Branched unsaturated hydrocarbons", "Cyclic olefins", "Polycyclic hydrocarbons", "Unsaturated aliphatic hydrocarbons"]
- External Descriptor Annotations
- ["Sesquiterpenoids (C15)", "sesquiterpenoid"]
- Substituent Names
- ["Aliphatic homopolycyclic compound", "Branched unsaturated hydrocarbon", "Copaane sesquiterpenoid", "Cyclic olefin", "Hydrocarbon", "Olefin", "Polycyclic hydrocarbon", "Sesquiterpenoid", "Unsaturated aliphatic hydrocarbon", "Unsaturated hydrocarbon"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| JP000329 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP000330 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP002821 | 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 |
| PS067001 | ReSpect | N/A Spectrum - 10, [M+H]+ | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Grape | Fruit, Berries | 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