14-Hydroxycaryophyllene-5,6-oxide
Showing entry for 14-Hydroxycaryophyllene-5,6-oxide
Identification
- PhytoHub ID
- PHUB000928
- Name
- 14-Hydroxycaryophyllene-5,6-oxide
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 236.355
- Monoisotopic Mass
- 236.177630013
- Chemical Formula
- C15H24O2
- IUPAC Name
- [(1R,10S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.0⁴,⁶]dodecan-12-yl]methanol
- InChI Key
- XLKXIWMHACWINL-ILDWOOSOSA-N
- InChI Identifier
InChI=1S/C15H24O2/c1-10-4-5-13-15(3,17-13)7-6-12-11(10)8-14(12,2)9-16/h11-13,16H,1,4-9H2,2-3H3/t11-,12-,13?,14?,15?/m1/s1
- SMILES
[H][C@]12CC(C)(CO)[C@]1([H])CCC1(C)OC1CCC2=C
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 9.23e-02 g/l
- LogS (ALOGPS)
- -3.41
- LogP (ALOGPS)
- 2.30
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 1
- Polar Surface Area
- 32.76
- Refractivity
- 67.9876
- Polarizability
- 27.891434217505093
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -1.4131978016769473
- pKa (strongest acidic)
- 18.16628022543005
External Links
No external links
Precursor Taxonomy
| Precursor | Family | Class | Sub-class | |
|---|---|---|---|---|
| Caryophyllen-beta | Terpenoids | Sesquiterpenoids | Not Available | Show Precursor |
Spectra
No spectra information available
Food Sources
| Precursor | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Caryophyllen-beta | Grape | Fruit, Berries | Publications | Show | |
| Caryophyllen-beta | Mandarin orange (Clementine, Tangerine) | Fruit, Citrus | Publications | Show | |
| Caryophyllen-beta | Pepper | Herbs and Spices | Publications | Show |
Metabolism
| Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
|---|---|---|---|---|---|---|---|---|
| Caryophyllen-beta | 14-Hydroxycaryophyllene-5,6-oxide | rabbit | urine (major) | C15H24O2 | 236.177630013 | Publications |
14-Hydroxycaryophyllene-5,6-oxide