Gurjunene-beta
precursor
Showing entry for Gurjunene-beta
Identification
- PhytoHub ID
- PHUB000125
- Name
- Gurjunene-beta
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 204.357
- Monoisotopic Mass
- 204.187800773
- Chemical Formula
- C15H24
- IUPAC Name
- (1aR,4R,4aR,7aR,7bR)-1,1,4-trimethyl-7-methylidene-decahydro-1H-cyclopropa[e]azulene
- InChI Key
- IRCZVRWQUNZGSH-DKTYCGPESA-N
- InChI Identifier
InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-14H,2,5-8H2,1,3-4H3/t9-,11-,12-,13-,14-/m1/s1
- SMILES
C[C@@H]1CC[C@@H]2[C@H]([C@H]3[C@@H]1CCC3=C)C2(C)C
- Structure
Structure for Gurjunene-beta
Calculated Properties
- Solubility (ALOGPS)
- 2.40e-03 g/l
- LogS (ALOGPS)
- -4.93
- LogP (ALOGPS)
- 3.75
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 0
- Polar Surface Area
- 0.0
- Refractivity
- 64.69539999999999
- Polarizability
- 26.049914693736717
- 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
- 5,10-cycloaromadendrane sesquiterpenoids
- Alternative Parent Names
- ["Branched unsaturated hydrocarbons", "Cyclic olefins", "Guaianes", "Polycyclic hydrocarbons", "Unsaturated aliphatic hydrocarbons"]
- External Descriptor Annotations
- ["sesquiterpenoid"]
- Substituent Names
- ["5,10-cycloaromadendrane sesquiterpenoid", "Aliphatic homopolycyclic compound", "Branched unsaturated hydrocarbon", "Cyclic olefin", "Guaiane sesquiterpenoid", "Hydrocarbon", "Olefin", "Polycyclic hydrocarbon", "Unsaturated aliphatic hydrocarbon", "Unsaturated hydrocarbon"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| JP000330 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP002820 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP002826 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP002837 | 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 | |||
|---|---|---|---|---|
| Cheese | Milk and milk products | 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