Calamenene
precursor
Showing entry for Calamenene
Identification
- PhytoHub ID
- PHUB000109
- Name
- Calamenene
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 202.341
- Monoisotopic Mass
- 202.172150708
- Chemical Formula
- C15H22
- IUPAC Name
- (1S,4S)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4-tetrahydronaphthalene
- InChI Key
- PGTJIOWQJWHTJJ-STQMWFEESA-N
- InChI Identifier
InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3/t12-,13-/m0/s1
- SMILES
CC(C)[C@@H]1CC[C@H](C)C2=CC=C(C)C=C12
- Structure
Structure for Calamenene
Calculated Properties
- Solubility (ALOGPS)
- 1.57e-04 g/l
- LogS (ALOGPS)
- -6.11
- LogP (ALOGPS)
- 5.60
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 1
- Polar Surface Area
- 0.0
- Refractivity
- 66.8282
- Polarizability
- 25.711971584940784
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 2
- Rule of Five
- No
- 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
- ["Aromatic hydrocarbons", "Polycyclic hydrocarbons", "Tetralins", "Unsaturated hydrocarbons"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aromatic homopolycyclic compound", "Aromatic hydrocarbon", "Benzenoid", "Cadinane sesquiterpenoid", "Hydrocarbon", "Polycyclic hydrocarbon", "Sesquiterpenoid", "Tetralin", "Unsaturated hydrocarbon"]
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| JP010688 | MassBank | EI-B Spectrum - -, [M]+* | 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