Structure database (LMSD)

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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
InChIInChI=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,3
2,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
SMILESC1[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
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