metabolite

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
Similar Structures

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

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 Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-9a5ed016f39a7a5da0182019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-1690000000-00300750e646169110082019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-5900000000-efc31c3d4b753379874e2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-1336a74bb1545ac6f34f2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1090000000-a92e8f766d8b3b1163b12019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-0940000000-f7d8040f979b8ed5d3732019-02-23View Spectrum

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

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