Identification

PhytoHub ID
PHUB002622
Name
Limonene-8,9-diol glucuronide II
Systematic Name
p-menth-1-en-8,9-diol glucuronide
Synonyms
  • p-menth-1-en-8-ol-9-glucuronide
CAS Number
Not Available
Average Mass
346.376
Monoisotopic Mass
346.162767797
Chemical Formula
C16H26O8
IUPAC Name
3,4,6-trihydroxy-5-[2-hydroxy-2-(4-methylcyclohex-3-en-1-yl)propoxy]oxane-2-carboxylic acid
InChI Key
CTCVXNHSBCSDIF-UHFFFAOYNA-N
InChI Identifier
InChI=1/C16H26O8/c1-8-3-5-9(6-4-8)16(2,22)7-23-13-11(18)10(17)12(14(19)20)24-15(13)21/h3,9-13,15,17-18,21-22H,4-7H2,1-2H3,(H,19,20)
SMILES
CC1=CCC(CC1)C(C)(O)COC1C(O)OC(C(O)C1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.43e+01 g/l
LogS (ALOGPS)
-1.39
LogP (ALOGPS)
-0.42
Hydrogen Acceptors
8
Hydrogen Donors
5
Rotatable Bond Count
5
Polar Surface Area
136.68
Refractivity
82.28629999999998
Polarizability
35.92657470145743
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.2297423842444997
pKa (strongest acidic)
3.3424534221502205
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 IImouse ratNot AvailableunknownNot AvailableNot AvailableNot AvailableC16H26O8346.162767797 Publications

Inter-Individual Variations Metabolism

Back