precursor

Showing entry for Patchoulen-beta

Identification

PhytoHub ID
PHUB000142
Name
Patchoulen-beta
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
190.33
Monoisotopic Mass
190.172150708
Chemical Formula
C14H22
IUPAC Name
5,11,11-trimethyltricyclo[6.2.1.0^{2,6}]undec-2(6)-ene
InChI Key
ZPKGZYDIXRIBAI-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C14H22/c1-9-4-6-11-12(9)8-10-5-7-13(11)14(10,2)3/h9-10,13H,4-8H2,1-3H3
SMILES
CC1CCC2=C1CC1CCC2C1(C)C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.06e-02 g/l
LogS (ALOGPS)
-3.79
LogP (ALOGPS)
4.84
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
0
Polar Surface Area
0.0
Refractivity
60.95269999999999
Polarizability
23.90470478186423
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
Not Available
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 Food Phytochemical

Family
Terpenoids
Class
Sesquiterpenoids
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
CheeseMilk and milk products PublicationsShow

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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