Identification

PhytoHub ID
PHUB000182
Name
Oleanolic acid 3-O-glucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
632.835
Monoisotopic Mass
632.392433383
Chemical Formula
C36H56O9
IUPAC Name
oleanolic acid 3-O-glucuronide
InChI Key
IUCHKMAZAWJNBJ-YCCNLINFNA-N
InChI Identifier
InChI=1/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/t20-,21-,22+,23-,24-,25-,26+,27-,29+,33-,34+,35+,36-/s2
SMILES
[H][[email protected]@]12CC(C)(C)CC[[email protected]@]1(CC[[email protected]]1(C)C2=CC[[email protected]]2([H])[[email protected]@]3(C)CC[[email protected]](O[[email protected]@H]4O[[email protected]@H]([[email protected]@H](O)[[email protected]](O)[[email protected]]4O)C(O)=O)C(C)(C)[[email protected]]3([H])CC[[email protected]@]12C)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
6.84e-03 g/l
LogS (ALOGPS)
-4.97
LogP (ALOGPS)
4.66
Hydrogen Acceptors
9
Hydrogen Donors
5
Rotatable Bond Count
4
Polar Surface Area
153.75
Refractivity
165.90520000000004
Polarizability
71.25934010685724
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.686499495698754
pKa (strongest acidic)
3.5644236469576653
Number of Rings
6
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy

Family
Terpenoids
Class
Triterpenoids
Sub-class
Saponins

Spectra

No spectra information available

Food Sources

NameGroup
Common beetrootVegetables, Root vegetables PublicationsShow

Metabolism

No metabolism information available

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