Structure database (LMSD)
Return to Databases Overview

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0106180007
Common Nameursolic acid (W)
Systematic Name3β-hydroxyurs-12-en-28-oic acid
Synonyms(3β)-3-hydroxyurs-12-en-28-oic acid; Ursolic acid; malol; prunol; urson
Exact Mass
456.3603 (neutral)    Calculate m/z:
FormulaC30H48O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Taraxastane, ursane and bauerane triterpenoids [PR010618]
PubChem CID64945
KEGG IDC08988
HMDB IDHMDB0002395
CHEBI ID9908
InChIKeyWCGUUGGRBIKTOS-GPOJBZKASA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
Click to highlight InChI
SMILES
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])[C@@H](C)[C@H](C)CC3)C(C)(C)[C@@H](O)C1
Click to highlight SMILES
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings5Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume		486.85Topological Polar
Surface Area		57.53Hydrogen
Bond Donors		2Hydrogen
Bond Acceptors		3
 logP7.38Molar
Refractivity		133.12