Identification

PhytoHub ID
PHUB000182
Name
Oleanolic acid 3-O-glucuronide
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-RCYXVVTDSA-N
InChI Identifier
InChI=1S/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-/m0/s1
SMILES
[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]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
71.14212996518665
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.6864994956987536
pKa (strongest acidic)
3.5644236469576653
FreewebChemaxon powered

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

Back