metabolite

Showing entry for Myrtanol

Identification

PhytoHub ID
PHUB003070
Name
Myrtanol
Systematic Name
pinan-10-ol
Synonyms
  • E-10-pinanol
CAS Number
514-99-8
Average Mass
154.253
Monoisotopic Mass
154.1357652
Chemical Formula
C10H18O
IUPAC Name
{6,6-dimethylbicyclo[3.1.1]heptan-2-yl}methanol
InChI Key
LDWAIHWGMRVEFR-UHFFFAOYNA-N
InChI Identifier
InChI=1/C10H18O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h7-9,11H,3-6H2,1-2H3
SMILES
CC1(C)C2CC1C(CO)CC2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
20.23
Refractivity
45.724
Polarizability
18.776313338223705
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.5278545137875543
pKa (strongest acidic)
17.905682410179345
Number of Rings
2
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

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

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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