precursor

Showing entry for Caryophyllen-beta

Identification

PhytoHub ID
PHUB000111
Name
Caryophyllen-beta
Systematic Name
Not Available
Synonyms
  • Caryophyllen
  • Caryophyllen (trans-)
CAS Number
Not Available
Average Mass
204.357
Monoisotopic Mass
204.187800773
Chemical Formula
C15H24
IUPAC Name
(1R,4E,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
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
Similar Structures

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
25.655366054121874
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Sesquiterpenoids
Sub-class
Not Available

Spectra from Online Resources

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

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - GC-EI-Q (Non-derivatized)splash10-0006-9600000000-f461c075128fda03909d2020-07-08View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-2900000000-666e65f6b538d4a0eeea2017-07-27View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0290000000-de2a6b536bb38d3c29512016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-3950000000-6dc317c917393691dfef2016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f7a-6900000000-5f5ee8e9f24e0511e1862016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-d6c31402204fa765cbc02016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0290000000-48307d26c19d0c84ce742016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002r-2900000000-741197d2390e8d4bc1042016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-7ccf03fa1149a1e9f55f2021-09-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0090000000-7ccf03fa1149a1e9f55f2021-09-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0980000000-9f708eefb54c5860f0032021-09-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0190000000-18da8cef0774773a46642021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4j-7930000000-0de14671750170215e532021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4m-9400000000-c0fc2f9446fefc8829182021-09-25View Spectrum

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
Caryophyllen-beta Caryophyllene-5,6-oxide-2,12-glycolrabbiturineNot AvailableNot AvailableNot AvailableNot AvailableC15H26O3254.188194697 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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