PhytoHub: Showing entry for Caryophyllen-beta

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

External Links

ChEBI: 10357
PubChem: 5281515
Chemistry Dashboard: DTXSID8024739
MetaboLights: MTBLC10357

Taxonomy as Food Phytochemical

Family: Terpenoids
Class: Sesquiterpenoids
Sub-class: Not Available

Spectra from Online Resources

Record ID	Source	Description	View
JP000330	MassBank	EI-B Spectrum - -, [M]+*	View Spectra
JP002819	MassBank	EI-B Spectrum - -, [M]+*	View Spectra
JP002826	MassBank	EI-B Spectrum - -, [M]+*	View Spectra
JP002842	MassBank	EI-B Spectrum - -, [M]+*	View Spectra
JP002848	MassBank	EI-B Spectrum - -, [M]+*	View Spectra
JP002849	MassBank	EI-B Spectrum - -, [M]+*	View Spectra
JP002852	MassBank	EI-B Spectrum - -, [M]+*	View Spectra
JP002858	MassBank	EI-B Spectrum - -, [M]+*	View Spectra
JP005159	MassBank	EI-B Spectrum - -, [M]+*	View Spectra
JP005160	MassBank	EI-B Spectrum - -, [M]+*	View Spectra
JP005249	MassBank	EI-B Spectrum - -, [M]+*	View Spectra
JP005451	MassBank	EI-B Spectrum - -, [M]+*	View Spectra
JP007124	MassBank	EI-B Spectrum - -, [M]+*	View Spectra
JP007539	MassBank	EI-B Spectrum - -, [M]+*	View Spectra
JP010683	MassBank	EI-B Spectrum - -, [M]+*	View Spectra
JP010687	MassBank	EI-B Spectrum - -, [M]+*	View Spectra
JP010689	MassBank	EI-B Spectrum - -, [M]+*	View Spectra
JP010691	MassBank	EI-B Spectrum - -, [M]+*	View Spectra

Food Sources

Name	Group
Grape	Fruit, Berries	Publications	Show
Mandarin orange (Clementine, Tangerine)	Fruit, Citrus	Publications	Show
Pepper	Herbs and Spices	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Caryophyllen-beta		14-Hydroxycaryophyllene-5,6-oxide	rabbit	urine (major)	Not Available	Not Available	Not Available	Not Available	C₁₅H₂₄O₂	236.177630013		Publications
	Caryophyllen-beta		Caryophyllene-5,6-oxide-2,12-glycol	rabbit	urine	Not Available	Not Available	Not Available	Not Available	C₁₅H₂₆O₃	254.188194697		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Caryophyllen-beta