Structure Database (LMSD)
Common Name
oleanolic acid
Systematic Name
3β-hydroxyolean-12-en-28-oic acid
Synonyms
- Astrantiagenin C
- Caryophyllin
- Giganteumgenin C
- Oleanic acid
- Virgaureagenin B
3D model of oleanolic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
Level 4 Class
String Representations
InChiKey (Click to copy)
MIJYXULNPSFWEK-GTOFXWBISA-N
InChi (Click to copy)
InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
SMILES (Click to copy)
[C@@]12([C@]3(C)CC[C@]4(C(=O)O)[C@@]([H])(CC(C)(C)CC4)C3=CC[C@]1([H])[C@]1(C)[C@]([H])(C(C)(C)[C@@H](O)CC1)CC2)C
References
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
5
Aromatic Rings
0
Rotatable Bonds
1
Van der Waals Molecular Volume
486.85
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
7.52
Molar Refractivity
133.19
Admin
Created at
-
Updated at
18th Feb 2022