Identification

PhytoHub ID
PHUB002634
Name
perillic acid methyl ester
Systematic Name
methyl p-mentha-1,8-dien-7-carboxylate
Synonyms
  • p-mentha-1,8-dien-7-oic acid methyl ester
CAS Number
Not Available
Average Mass
180.247
Monoisotopic Mass
180.115029755
Chemical Formula
C11H16O2
IUPAC Name
methyl 4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylate
InChI Key
JMMLJZJUVKEVCK-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C11H16O2/c1-8(2)9-4-6-10(7-5-9)11(12)13-3/h6,9H,1,4-5,7H2,2-3H3
SMILES
COC(=O)C1=CCC(CC1)C(C)=C
Structure

Calculated Properties

Solubility (ALOGPS)
5.46e-01 g/l
LogS (ALOGPS)
-2.52
LogP (ALOGPS)
3.27
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
3
Polar Surface Area
26.3
Refractivity
52.96660000000001
Polarizability
20.83685096312436
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.844979338240392
pKa (strongest acidic)
Not Available
Number of Rings
1
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
LimoneneTerpenoidsMonoterpenoidsNot AvailableShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Limonene perillic acid methyl esterhumanNot AvailableunknownNot AvailableNot AvailableNot AvailableC11H16O2180.115029755 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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