Thujene-alpha
precursor
Showing entry for Thujene-alpha
Identification
- PhytoHub ID
- PHUB000094
- Name
- Thujene-alpha
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 136.238
- Monoisotopic Mass
- 136.125200515
- Chemical Formula
- C10H16
- IUPAC Name
- (1R)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene
- InChI Key
- KQAZVFVOEIRWHN-NXEZZACHSA-N
- InChI Identifier
InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10-/m1/s1
- SMILES
CC(C)[C@@]12C[C@@H]1C(C)=CC2
- Structure
Structure for Thujene-alpha
Calculated Properties
- Solubility (ALOGPS)
- 1.63e-01 g/l
- LogS (ALOGPS)
- -2.92
- LogP (ALOGPS)
- 4.07
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 1
- Polar Surface Area
- 0.0
- Refractivity
- 44.7223
- Polarizability
- 17.32463035023257
- 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
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Common thyme | Herbs and Spices | Publications | Show | |
| Mandarin orange (Clementine, Tangerine) | Fruit, Citrus | 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