metabolite

Showing entry for 6-endo-hydroxyfenchone

Identification

PhytoHub ID
PHUB001814
Name
6-endo-hydroxyfenchone
Systematic Name
(1S,4R,6R)-6-hydroxy-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one
Synonyms
Not Available
CAS Number
851210-94-1
Average Mass
168.236
Monoisotopic Mass
168.115029755
Chemical Formula
C10H16O2
IUPAC Name
6-hydroxy-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one
InChI Key
RBJVDSYEMJHFOC-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H16O2/c1-9(2)6-4-7(11)10(3,5-6)8(9)12/h6-7,11H,4-5H2,1-3H3
SMILES
CC1(C)C2CC(O)C(C)(C2)C1=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
9.79e+00 g/l
LogS (ALOGPS)
-1.24
LogP (ALOGPS)
1.07
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
0
Polar Surface Area
37.3
Refractivity
46.05930000000001
Polarizability
18.68698554862192
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.0035659112217132
pKa (strongest acidic)
14.53185662729375
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

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
(+)-fenchoneTerpenoidsMonoterpenoidsNot AvailableShow Food Phytochemical

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

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
(+)-fenchone 6-endo-hydroxyfenchoneNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H16O2168.115029755

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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