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

PrecursorMetaboliteSpeciesBiofluids
Perillyl aldehyde Perillyl aldehyde metabolite 3rabbiturine Publications
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