precursor

Showing entry for Pinene-beta

Identification

PhytoHub ID
PHUB000080
Name
Pinene-beta
Systematic Name
Not Available
Synonyms
  • Nopinene
CAS Number
Not Available
Average Mass
136.238
Monoisotopic Mass
136.125200515
Chemical Formula
C10H16
IUPAC Name
6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane
InChI Key
WTARULDDTDQWMU-UHFFFAOYNA-N
InChI Identifier
InChI=1/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
SMILES
CC1(C)C2CC1C(=C)CC2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.37e-02 g/l
LogS (ALOGPS)
-3.33
LogP (ALOGPS)
3.94
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
0
Polar Surface Area
0.0
Refractivity
43.6498
Polarizability
17.13472656716404
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
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Spectra from Online Resources

Record IDSourceDescriptionView
JP000246MassBankEI-B Spectrum - -, [M]+*View Spectra
JP004717MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005734MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007118MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007567MassBankEI-B Spectrum - -, [M]+*View Spectra
JP011073MassBankEI-B Spectrum - -, [M]+*View Spectra

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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