Structure Database (LMSD)

Common Name
oleanolic acid 3-O-beta-D-glucosiduronic acid
Systematic Name
28-hydroxy-28-oxoolean-12-en-3β-yl β-D-glucopyranosiduronic acid
Synonyms
  • 3-O-(beta-D-Glucopyranuronosyl)oleanolic acid
  • Calenduloside E
  • Glycoside St-E
  • Momordin Ib
  • Oleanoic acid 3-O-glucuronide
  • Polysciasaponin P7
  • Silphioside F
  • oleanolic acid 3-O-glucuronide
LM ID
LMPR0106150003
Formula
C36H56O9
Exact Mass
Calculate m/z
632.392435
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Oleanane triterpenoids [PR010615]

String Representations

InChiKey (Click to copy)
IUCHKMAZAWJNBJ-RCYXVVTDSA-N
InChi (Click to copy)
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 (Click to copy)
C1[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@@]3(C)CC[C@]3(C(=O)O)[C@@]2([H])CC(C)(C)CC3)C(C)(C)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)C1

Other Databases

KEGG ID
C08964
CHEBI ID
37658
PubChem CID
56940675

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 6
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 628.39
Topological Polar Surface Area 155.82
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 6.87
Molar Refractivity 168.94

Admin

Created at
-
Updated at
13th Sep 2021