metabolite

Showing entry for 9-hydroxy-1,8-cineol

Identification

PhytoHub ID
PHUB001796
Name
9-hydroxy-1,8-cineol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
170.252
Monoisotopic Mass
170.13067982
Chemical Formula
C10H18O2
IUPAC Name
{1,3-dimethyl-2-oxabicyclo[2.2.2]octan-3-yl}methanol
InChI Key
HTGSXANWVMWFEM-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H18O2/c1-9-5-3-8(4-6-9)10(2,7-11)12-9/h8,11H,3-7H2,1-2H3
SMILES
CC1(CO)OC2(C)CCC1CC2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.47e+00 g/l
LogS (ALOGPS)
-1.84
LogP (ALOGPS)
1.43
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
29.46
Refractivity
47.4046
Polarizability
19.477606097011403
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.0761976928754207
pKa (strongest acidic)
14.365803171295331
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
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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