Identification

PhytoHub ID
PHUB001024
Name
Perillyl aldehyde metabolite 3
Synonyms
Not Available
CAS Number
Not Available
Average Mass
166.22
Monoisotopic Mass
166.099379691
Chemical Formula
C10H14O2
IUPAC Name
perillic acid
InChI Key
CDSMSBUVCWHORP-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)
SMILES
CC(=C)C1CCC(=CC1)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.63e+00 g/l
LogS (ALOGPS)
-2.01
LogP (ALOGPS)
2.47
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
37.3
Refractivity
48.197500000000005
Polarizability
18.133603920265852
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.991443593247131
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Precursor Taxonomy

PrecursorFamilyClassSub-class
Perillyl aldehydeTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Food Sources

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

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Perillyl aldehyde Perillyl aldehyde metabolite 3rabbiturineC10H14O2166.099379691 Publications
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