8,9-dihydroxy-p-menthan-7-oic acid glucuronide II

Identification

PhytoHub ID
PHUB002625
Name
8,9-dihydroxy-p-menthan-7-oic acid glucuronide II
Systematic Name
8,9-dihydroxy-p-menthan-7-oic acid glucuronide
Synonyms
  • 9-hydroxy-p-menthan-7-oic acid-8-glucuronide
CAS Number
Not Available
Average Mass
378.374
Monoisotopic Mass
378.152597037
Chemical Formula
C16H26O10
IUPAC Name
5-{[2-(4-carboxycyclohexyl)-1-hydroxypropan-2-yl]oxy}-3,4,6-trihydroxyoxane-2-carboxylic acid
InChI Key
CWPLPZRPMLMEKV-UHFFFAOYNA-N
InChI Identifier
InChI=1/C16H26O10/c1-16(6-17,8-4-2-7(3-5-8)13(20)21)26-12-10(19)9(18)11(14(22)23)25-15(12)24/h7-12,15,17-19,24H,2-6H2,1H3,(H,20,21)(H,22,23)
SMILES
CC(CO)(OC1C(O)OC(C(O)C1O)C(O)=O)C1CCC(CC1)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
2.05e+01 g/l
LogS (ALOGPS)
-1.27
LogP (ALOGPS)
-0.91
Hydrogen Acceptors
10
Hydrogen Donors
6
Rotatable Bond Count
6
Polar Surface Area
173.98
Refractivity
83.12759999999999
Polarizability
36.38065197700652
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.076138975739452
pKa (strongest acidic)
3.385761562304704
Number of Rings
2
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Precursor

Family
Terpenoid metabolites
Class
Monoterpenoid metabolites
Sub-class
Not Available

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Limonene 8,9-dihydroxy-p-menthan-7-oic acid glucuronide IImouse ratNot AvailableunknownNot AvailableNot AvailableNot AvailableC16H26O10378.152597037 Publications
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