14-Hydroxycaryophyllene-5,6-oxide
Showing entry for 14-Hydroxycaryophyllene-5,6-oxide
Identification
- PhytoHub ID
- PHUB000928
- Name
- 14-Hydroxycaryophyllene-5,6-oxide
- Systematic Name
- Not Available
- 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[8.2.0.0^{4,6}]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
Structure for 14-Hydroxycaryophyllene-5,6-oxide
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
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- Terpenoid metabolites
- Class
- Sesquiterpenoid metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Caryophyllen-beta | Terpenoids | Sesquiterpenoids | Not Available | Show Food Phytochemical |
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
- ["Dialkyl ethers", "Epoxides", "Hydrocarbon derivatives", "Oxacyclic compounds", "Primary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alcohol", "Aliphatic heteropolycyclic compound", "Caryophyllane sesquiterpenoid", "Dialkyl ether", "Ether", "Hydrocarbon derivative", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxirane", "Primary alcohol", "Sesquiterpenoid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Technology | Ion Mode | Collision Energy | View | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Positive | Not Available | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 40V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 40V | View Spectrum |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | 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 |
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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Caryophyllen-beta | 14-Hydroxycaryophyllene-5,6-oxide | rabbit | urine (major) | Not Available | Not Available | Not Available | Not Available | C15H24O2 | 236.177630013 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|