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 as Precursor

Family
Terpenoids
Class
Triterpenoids
Sub-class
Saponins

Spectra

No spectra information available

Food Sources

NameGroup
Common beetrootVegetables, Root vegetables PublicationsShow

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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