(-)-caryophyllene-5,6-oxide
Showing entry for (-)-caryophyllene-5,6-oxide
Identification
- PhytoHub ID
- PHUB001831
- Name
- (-)-caryophyllene-5,6-oxide
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 206.329
- Monoisotopic Mass
- 206.167065328
- Chemical Formula
- C14H22O
- IUPAC Name
- (1R,10S)-12,12-dimethyl-9-methylidene-4-oxatricyclo[8.2.0.0^{3,5}]dodecane
- InChI Key
- NQJVTGDTHKEOMZ-OKZRHMCRSA-N
- InChI Identifier
InChI=1S/C14H22O/c1-9-5-4-6-12-13(15-12)7-11-10(9)8-14(11,2)3/h10-13H,1,4-8H2,2-3H3/t10-,11-,12?,13?/m1/s1
- SMILES
CC1(C)C[C@H]2[C@H]1CC1OC1CCCC2=C
- Structure
Structure for (-)-caryophyllene-5,6-oxide
Calculated Properties
- Solubility (ALOGPS)
- 2.02e-02 g/l
- LogS (ALOGPS)
- -4.01
- LogP (ALOGPS)
- 3.05
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 0
- Polar Surface Area
- 12.53
- Refractivity
- 61.5747
- Polarizability
- 24.77489572831788
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.2026408802717174
- pKa (strongest acidic)
- Not Available
- 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
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Epoxides
- Super-class
- Organoheterocyclic compounds
- Sub-class
- Not Available
- Direct Parent Name
- Epoxides
- Alternative Parent Names
- ["Dialkyl ethers", "Hydrocarbon derivatives", "Oxacyclic compounds"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aliphatic heteropolycyclic compound", "Dialkyl ether", "Ether", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Oxacycle", "Oxirane"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (57.06987671,1.764495966);(151.1117415,1.710956608);(165.1273916,0.8690701564);(189.1637771,5.037697076);(191.1430416,1.473619174);(207.1743418,85.94308273) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (55.05422664,2.693192957);(57.06987671,3.720881621);(151.1117415,2.885537016);(189.1637771,28.24790063);(191.1430416,3.498741939);(207.1743418,48.65944539) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (55.05422664,11.02360034);(57.06987671,13.23831003);(59.08552677,5.102739914);(133.1011768,3.058084602);(135.0804414,3.959730889);(149.0960915,12.55307847);(151.1117415,9.395984359);(163.1117415,4.058755328);(165.1273916,4.600978047);(189.1637771,3.122370254);(191.1430416,7.537952125);(207.1743418,3.379108136) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.03967374,1.963312911);(55.0553238,1.101102515);(163.1128387,1.152592234);(187.1492242,4.155853216);(189.1284887,2.490705173);(205.1597889,85.42646806) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00328823,8.35346047);(55.0553238,1.62881257);(149.0971886,1.549780373);(187.1492242,5.035395082);(189.1284887,1.289423834);(205.1597889,80.58520607) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (55.0553238,5.255021156);(149.0971886,5.303336158);(173.0971886,3.92425178);(187.1492242,7.405392058);(189.1284887,34.4845517);(205.1597889,25.36650418) |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(s)
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