metabolite

Showing entry for Perillyl aldehyde metabolite 4

Identification

PhytoHub ID
PHUB001025
Name
Perillyl aldehyde metabolite 4
Synonyms
Not Available
CAS Number
Not Available
Average Mass
164.204
Monoisotopic Mass
164.083729626
Chemical Formula
C10H12O2
IUPAC Name
4-isopropylbenzoic acid
InChI Key
CKMXAIVXVKGGFM-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)
SMILES
CC(C)C1=CC=C(C=C1)C(O)=O
Structure
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Calculated Properties

Solubility (ALOGPS)
2.77e-01 g/l
LogS (ALOGPS)
-2.77
LogP (ALOGPS)
2.86
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
37.3
Refractivity
47.505
Polarizability
18.080032768687843
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.2345883736751375
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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 4rabbiturine Publications
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