Structure database (LMSD)

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LM IDLMPR0106180003
Common Name(+)-3β-Hydroxy-ursan-28-oic acid
Systematic Name-
Synonyms-
Exact Mass
458.3760 (neutral)    Calculate m/z:
FormulaC30H50O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Taraxastane, ursane and bauerane triterpenoids [PR010618]
PubChem CID42608294
InChIKeyUSGWNZHHTABDDB-KZXHQYACSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H50O3/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/h18-24,31H,8-17H2,1-7H3,(H,32,33)/t18-,19+,20-,21?,22?,23+,24+,27+,28-,29-,30+/m1/s1
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SMILES
C1C[C@]2(C)C3CC[C@]4([H])[C@]5([H])[C@@H](C)[C@H](C)CC[C@]5(C(O)=O)CC[C@@]4(C)[C@]3(C)CCC2C(C)(C)[C@H]1O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings5Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
489.49Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP7.46Molar
Refractivity
133.15