metabolite

Showing entry for Perillic acid-8,9-diol

Identification

PhytoHub ID
PHUB000999
Name
Perillic acid-8,9-diol
Systematic Name
8,9-dihydroxy-p-menth-1-en-7-oic acid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
200.234
Monoisotopic Mass
200.104858995
Chemical Formula
C10H16O4
IUPAC Name
4-(1,2-dihydroxypropan-2-yl)cyclohex-1-ene-1-carboxylic acid
InChI Key
XZOBEDLKVOHSSH-DTORHVGOSA-N
InChI Identifier
InChI=1S/C10H16O4/c1-10(14,6-11)8-4-2-7(3-5-8)9(12)13/h2,8,11,14H,3-6H2,1H3,(H,12,13)
SMILES
CC(O)(CO)C1CCC(=CC1)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.78e+01 g/l
LogS (ALOGPS)
-1.05
LogP (ALOGPS)
0.61
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
3
Polar Surface Area
77.76
Refractivity
51.7228
Polarizability
21.140570473211596
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.0717695803368095
pKa (strongest acidic)
4.410024077030334
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
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)

Food PhytochemicalFood SourceFood Source Group
LimoneneAppleFruit, Pomes PublicationsShow
LimoneneDillHerbs and SpicesShow
LimoneneGinsengHerbs and Spices PublicationsShow
LimoneneGrapeFruit, Berries PublicationsShow
LimoneneGrape wineBeverages, Alcoholic PublicationsShow
LimoneneLemonFruit, Citrus PublicationsShow
LimoneneMandarin orange (Clementine, Tangerine)Fruit, Citrus PublicationsShow
LimoneneMintHerbs and Spices PublicationsShow
LimoneneNutmegHerbs and SpicesShow
LimoneneOrange juiceBeverages, Non-alcoholic PublicationsShow
LimonenePepperHerbs and SpicesShow
LimonenePeppermintHerbs and Spices PublicationsShow
LimoneneStar aniseHerbs and Spices PublicationsShow
LimoneneSweet orangeFruit, Citrus PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Limonene Perillic acid-8,9-dioldog rabbit raturineNot AvailableNot AvailableNot AvailableNot AvailableC10H16O4200.104858995 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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