Identification

PhytoHub ID
PHUB000111
Name
Caryophyllen-beta
Synonyms
  • Caryophyllen
  • Caryophyllen (trans-)
CAS Number
Not Available
Average Mass
204.357
Monoisotopic Mass
204.187800773
Chemical Formula
C15H24
IUPAC Name
caryophyllene
InChI Key
NPNUFJAVOOONJE-GFUGXAQUSA-N
InChI Identifier
InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1
SMILES
[H][C@]12CC(C)(C)[C@]1([H])CC\C(C)=C\CCC2=C
Structure

Calculated Properties

Solubility (ALOGPS)
3.01e-03 g/l
LogS (ALOGPS)
-4.83
LogP (ALOGPS)
5.35
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
0
Polar Surface Area
0.0
Refractivity
67.4524
Polarizability
25.646995134834675
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
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Taxonomy

Family
Terpenoids
Class
Sesquiterpenoids
Sub-class
Not Available

Spectra

Record IDSourceDescriptionView
JP000330MassBankEI-B Spectrum - -, [M]+*View Spectra
JP002819MassBankEI-B Spectrum - -, [M]+*View Spectra
JP002826MassBankEI-B Spectrum - -, [M]+*View Spectra
JP002842MassBankEI-B Spectrum - -, [M]+*View Spectra
JP002848MassBankEI-B Spectrum - -, [M]+*View Spectra
JP002849MassBankEI-B Spectrum - -, [M]+*View Spectra
JP002852MassBankEI-B Spectrum - -, [M]+*View Spectra
JP002858MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005159MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005160MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005249MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005451MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007124MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007539MassBankEI-B Spectrum - -, [M]+*View Spectra
JP010683MassBankEI-B Spectrum - -, [M]+*View Spectra
JP010687MassBankEI-B Spectrum - -, [M]+*View Spectra
JP010689MassBankEI-B Spectrum - -, [M]+*View Spectra
JP010691MassBankEI-B Spectrum - -, [M]+*View Spectra

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Caryophyllen-beta 14-Hydroxycaryophyllene-5,6-oxiderabbiturine (major)C15H24O2236.177630013 Publications
Caryophyllen-beta Caryophyllene-5,6-oxide-2,12-glycolrabbiturineC15H26O3254.188194697 Publications
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