Identification

PhytoHub ID
PHUB002705
Name
Perillic acid-8,9-diol glucuronide
Systematic Name
8,9-dihydroxy-p-menth-1-en-7-oic acid glucuronide
Synonyms
  • 8,9-dihydroxy-p-menth-1-enoic-7-glucuronide
CAS Number
Not Available
Average Mass
376.358
Monoisotopic Mass
376.136946973
Chemical Formula
C16H24O10
IUPAC Name
6-[4-(1,2-dihydroxypropan-2-yl)cyclohex-1-ene-1-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
KEOMKUABFYZJJX-UHFFFAOYNA-N
InChI Identifier
InChI=1/C16H24O10/c1-16(24,6-17)8-4-2-7(3-5-8)14(23)26-15-11(20)9(18)10(19)12(25-15)13(21)22/h2,8-12,15,17-20,24H,3-6H2,1H3,(H,21,22)
SMILES
CC(O)(CO)C1CCC(=CC1)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.65e+01 g/l
LogS (ALOGPS)
-1.36
LogP (ALOGPS)
-1.12
Hydrogen Acceptors
9
Hydrogen Donors
6
Rotatable Bond Count
6
Polar Surface Area
173.98
Refractivity
84.0214
Polarizability
36.97604261186914
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.0717695803393994
pKa (strongest acidic)
3.399599857282488
Number of Rings
2
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Terpenoid metabolites
Class
Monoterpenoid metabolites
Sub-class
Not Available

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
LimoneneTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Precursor(s)

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Limonene Perillic acid-8,9-diol glucuronidemouse ratNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC16H24O10376.136946973 Publications
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