Structure database (LMSD)

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LM IDLMPR0106150003
Common Nameoleanolic acid 3-O-β-D-glucosiduronic acid
Systematic Name28-hydroxy-28-oxoolean-12-en-3β-yl β-D-glucopyranosiduronic acid
Synonyms3-O-(β-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
Exact Mass
632.3924 (neutral)    Calculate m/z:
FormulaC36H56O9
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Oleanane triterpenoids [PR010615]
PubChem CID56940675
KEGG IDC08964
CHEBI ID37658
InChIKeyIUCHKMAZAWJNBJ-SKAGHIOJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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-,2
6-,27?,29+,33-,34+,35+,36-/m0/s1
SMILESO1C(C(=O)O)[C@@H](O)C([C@H](O)[C@@H]1O[C@@H]1C(C)(C)[C@]2([H])CC[C@]3(C)[C@]([H]
)(CC=C4[C@@]3(C)CC[C@]3(C(=O)O)[C@@]4([H])CC(C)(C)CC3)[C@@]2(C)CC1)O
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms45Rings6Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
628.39Topological Polar
Surface Area
155.82Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
9
 logP6.87Molar
Refractivity
168.94