metabolite

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
Similar Structures

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

Taxonomy as Metabolite

Family
Terpenoid metabolites
Class
Sesquiterpenoid metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Caryophyllen-betaTerpenoidsSesquiterpenoidsNot AvailableShow 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 Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-1920000000-41c21f4a87205e1bf6e02017-07-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-0090000000-56ce7a5cc9e1ba0178e82017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-1290000000-a0ad45c22a14937333ee2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-9710000000-2cb6fa8b8aa80ec7004c2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-7f492fec2d6fd6cd93732017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05n0-0090000000-d1bd8e64de2b0ba6fc7d2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0550-4930000000-82d2d49450f8cf5626632017-06-28View Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
Caryophyllen-betaGrapeFruit, Berries PublicationsShow
Caryophyllen-betaMandarin orange (Clementine, Tangerine)Fruit, Citrus PublicationsShow
Caryophyllen-betaPepperHerbs and Spices PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Caryophyllen-beta 14-Hydroxycaryophyllene-5,6-oxiderabbiturine (major)Not AvailableNot AvailableNot AvailableNot AvailableC15H24O2236.177630013 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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