metabolite

Showing entry for 6-exo-hydroxyfenchone

Identification

PhytoHub ID
PHUB001815
Name
6-exo-hydroxyfenchone
Systematic Name
(1S,4R,6S)-6-hydroxy-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one
Synonyms
Not Available
CAS Number
851210-93-0
Average Mass
168.236
Monoisotopic Mass
168.115029755
Chemical Formula
C10H16O2
IUPAC Name
(1S,4R,6S)-6-hydroxy-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one
InChI Key
RBJVDSYEMJHFOC-BYULHYEWSA-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/t6-,7-,10-/m0/s1
SMILES
[H][C@]1(O)C[C@@]2([H])C[C@]1(C)C(=O)C2(C)C
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
18.746286600809604
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

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Monoterpenoids
Direct Parent Name
Bicyclic monoterpenoids
Alternative Parent Names
["Cyclic alcohols and derivatives", "Hydrocarbon derivatives", "Ketones", "Organic oxides", "Secondary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["Alcohol", "Aliphatic homopolycyclic compound", "Bicyclic monoterpenoid", "Carbonyl group", "Cyclic alcohol", "Fenchane monoterpenoid", "Hydrocarbon derivative", "Ketone", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Secondary alcohol"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-fb04cfc083fd71a68a752021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014l-3900000000-ecf1f6d47ef220556c8c2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9200000000-532253bb353584e112b12021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-cb7592114e600c180aec2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-e061e99cb6657be4aebe2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0900000000-ff95659e1d3c732d97ca2021-09-22View Spectrum

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-exo-hydroxyfenchoneNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H16O2168.115029755

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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