Pinene-alpha
precursor
Showing entry for Pinene-alpha
Identification
- PhytoHub ID
- PHUB000079
- Name
- Pinene-alpha
- Systematic Name
- Not Available
- Synonyms
- 2-Pinene
- Pinene
- CAS Number
- Not Available
- Average Mass
- 136.238
- Monoisotopic Mass
- 136.125200515
- Chemical Formula
- C10H16
- IUPAC Name
- 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
- InChI Key
- GRWFGVWFFZKLTI-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3
- SMILES
CC1=CCC2CC1C2(C)C
- Structure
Structure for Pinene-alpha
Calculated Properties
- Solubility (ALOGPS)
- 1.58e-01 g/l
- LogS (ALOGPS)
- -2.94
- LogP (ALOGPS)
- 3.66
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 0
- Polar Surface Area
- 0.0
- Refractivity
- 44.7223
- Polarizability
- 17.217859956732664
- 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
External Links
- ChEBI
- 36740
- PubChem
- 6654
- Chemistry Dashboard
- DTXSID4026501
- MetaboLights
- MTBLC36740
- PeakForestCompound
- 000072
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Monoterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Monoterpenoids
- Direct Parent Name
- Bicyclic monoterpenoids
- Alternative Parent Names
- ["Branched unsaturated hydrocarbons", "Cyclic olefins", "Polycyclic hydrocarbons", "Unsaturated aliphatic hydrocarbons"]
- External Descriptor Annotations
- ["Bicyclic monoterpenoids", "Cyclic monoterpenes", "an α-pinene", "pinene"]
- Substituent Names
- ["Aliphatic homopolycyclic compound", "Bicyclic monoterpenoid", "Branched unsaturated hydrocarbon", "Cyclic olefin", "Hydrocarbon", "Olefin", "Pinane monoterpenoid", "Polycyclic hydrocarbon", "Unsaturated aliphatic hydrocarbon", "Unsaturated hydrocarbon"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| JP000245 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP004717 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP005733 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP007117 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
| JP011073 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Mandarin orange (Clementine, Tangerine) | Fruit, Citrus | Publications | Show | |
| Nutmeg | Herbs and Spices | Publications | Show | |
| Orange juice | Beverages, Non-alcoholic | Publications | Show | |
| Pepper | Herbs and Spices | Publications | Show | |
| Peppermint | Herbs and Spices | Publications | Show | |
| Star anise | Herbs and Spices | Publications | Show | |
| Sweet bay | Herbs and Spices | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Pinene-alpha | Verbenol (trans-) | rabbit | urine (major) | Not Available | Not Available | Not Available | Not Available | C10H16O | 152.120115135 | Publications | |||
| Pinene-alpha | Myrtenol | rabbit | urine | Not Available | Not Available | Not Available | Not Available | C10H16O | 152.120115135 | Publications | |||
| Pinene-alpha | Myrtenic acid | rabbit | urine | Not Available | Not Available | Not Available | Not Available | C10H14O2 | 166.099379691 | Publications |
Inter-Individual Variations Metabolism
No data on inter-individual variations available