metabolite

Showing entry for Pinene oxide (alpha-)

Identification

PhytoHub ID
PHUB003066
Name
Pinene oxide (alpha-)
Systematic Name
2,3-epoxy-pinane
Synonyms
Not Available
CAS Number
1686-14-2
Average Mass
152.237
Monoisotopic Mass
152.120115135
Chemical Formula
C10H16O
IUPAC Name
2,7,7-trimethyl-3-oxatricyclo[4.1.1.0^{2,4}]octane
InChI Key
NQFUSWIGRKFAHK-UHFFFAOYNA-N
InChI Identifier
InChI=1/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3
SMILES
CC12OC1CC1CC2C1(C)C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
0
Polar Surface Area
12.53
Refractivity
43.4058
Polarizability
17.87813750836321
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.226627812474885
pKa (strongest acidic)
Not Available
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Terpenoid metabolites
Class
Monoterpenoid metabolites
Sub-class
Not Available

Spectra from Phytohub

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

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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