Identification

PhytoHub ID
PHUB002621
Name
Limonene-8,9-diol glucuronide I
Systematic Name
p-menth-1-en-8,9-diol glucuronide
Synonyms
  • p-menth-1-en-9-ol-8-glucuronide
CAS Number
Not Available
Average Mass
346.376
Monoisotopic Mass
346.162767797
Chemical Formula
C16H26O8
IUPAC Name
3,4,6-trihydroxy-5-{[1-hydroxy-2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]oxy}oxane-2-carboxylic acid
InChI Key
DLBMQMVLMWCROS-UHFFFAOYNA-N
InChI Identifier
InChI=1/C16H26O8/c1-8-3-5-9(6-4-8)16(2,7-17)24-13-11(19)10(18)12(14(20)21)23-15(13)22/h3,9-13,15,17-19,22H,4-7H2,1-2H3,(H,20,21)
SMILES
CC1=CCC(CC1)C(C)(CO)OC1C(O)OC(C(O)C1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.51e+01 g/l
LogS (ALOGPS)
-1.36
LogP (ALOGPS)
-0.38
Hydrogen Acceptors
8
Hydrogen Donors
5
Rotatable Bond Count
5
Polar Surface Area
136.68
Refractivity
82.28629999999998
Polarizability
34.80266443796811
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.0763804490567006
pKa (strongest acidic)
3.529196434521557
Number of Rings
2
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 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 Limonene-8,9-diol glucuronide Ihuman mouse ratNot AvailableunknownNot AvailableNot AvailableNot AvailableC16H26O8346.162767797 Publications

Inter-Individual Variations Metabolism

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