metabolite

Showing entry for Perillyl aldehyde metabolite 1

Identification

PhytoHub ID
PHUB001022
Name
Perillyl aldehyde metabolite 1
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
152.237
Monoisotopic Mass
152.120115135
Chemical Formula
C10H16O
IUPAC Name
[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol
InChI Key
GMYHXOPIKMGWOM-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1
SMILES
CC(=C)[C@H]1CCC(CO)=CC1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.90e+00 g/l
LogS (ALOGPS)
-1.90
LogP (ALOGPS)
2.50
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
20.23
Refractivity
48.255
Polarizability
18.193511353378643
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.986736242852114
pKa (strongest acidic)
16.85657008950134
Number of Rings
1
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

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Perillyl aldehydeTerpenoidsMonoterpenoidsNot 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)

Food PhytochemicalFood SourceFood Source Group
Perillyl aldehydeMandarin orange (Clementine, Tangerine)Fruit, Citrus PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Perillyl aldehyde Perillyl aldehyde metabolite 1rabbiturineNot AvailableNot AvailableNot AvailableNot AvailableC10H16O152.120115135 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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