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
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
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
71.25934010685724
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 Food Phytochemical

Family
Terpenoids
Class
Triterpenoids
Sub-class
Saponins

Spectra from Phytohub

Food Sources

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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