metabolite

Showing entry for 9-hydroxy-1,4-cineol

Identification

PhytoHub ID
PHUB001801
Name
9-hydroxy-1,4-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
2-{4-methyl-7-oxabicyclo[2.2.1]heptan-1-yl}propan-1-ol
InChI Key
NXEIGUMTZKRRMT-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H18O2/c1-8(7-11)10-5-3-9(2,12-10)4-6-10/h8,11H,3-7H2,1-2H3
SMILES
CC(CO)C12CCC(C)(CC1)O2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.54e+00 g/l
LogS (ALOGPS)
-1.83
LogP (ALOGPS)
1.29
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
29.46
Refractivity
47.53679999999999
Polarizability
19.754319939848937
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.6284144966900076
pKa (strongest acidic)
15.389541617078173
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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