Identification

PhytoHub ID
PHUB002619
Name
Limonene-1,2-diol glucuronide I
Systematic Name
p-menth-8-en-1,2-diol glucuronide
Synonyms
  • p-menth-8-en-1-ol-2-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-methyl-5-(prop-1-en-2-yl)cyclohexyl]oxy}oxane-2-carboxylic acid
InChI Key
ZHMYUZSNXZNQIB-UHFFFAOYNA-N
InChI Identifier
InChI=1/C16H26O8/c1-7(2)8-4-5-16(3,22)9(6-8)23-13-11(18)10(17)12(14(19)20)24-15(13)21/h8-13,15,17-18,21-22H,1,4-6H2,2-3H3,(H,19,20)
SMILES
CC(=C)C1CCC(C)(O)C(C1)OC1C(O)OC(C(O)C1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
2.61e+01 g/l
LogS (ALOGPS)
-1.12
LogP (ALOGPS)
-0.53
Hydrogen Acceptors
8
Hydrogen Donors
5
Rotatable Bond Count
4
Polar Surface Area
136.68
Refractivity
81.03159999999998
Polarizability
35.273356169402774
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.212450220035525
pKa (strongest acidic)
3.4780576496695503
Number of Rings
2
Rule of Five
Yes
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 Limonene-1,2-diol glucuronide IratNot AvailableunknownNot AvailableNot AvailableNot AvailableC16H26O8346.162767797 Publications

Inter-Individual Variations Metabolism

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