Structure database (LMSD)

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LM IDLMPR0106150007
Common Namebayogenin
Systematic Name2β,3β,23-trihydroxyolean-12-en-28-oic acid
Synonyms(2β,3β,4α)-2,3,23-trihydroxyolean-12-en-28-oic acid; 2β,23-
dihydroxyoleanolic acid
Exact Mass
488.3502 (neutral)    Calculate m/z:
FormulaC30H48O5
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Oleanane triterpenoids [PR010615]
PubChem CID12305221
CHEBI ID50481
InChIKeyRWNHLTKFBKYDOJ-JEERONPWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(
3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(
H,34,35)/t19-,20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1
SMILES[C@@]12([C@]3(C)CC[C@]4(C(=O)O)[C@@]([H])(CC(C)(C)CC4)C3=CC[C@]1([H])[C@]1(C)[C@
]([H])([C@@](CO)(C)[C@@H](O)[C@@H](O)C1)CC2)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms35Rings5Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
504.43Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP6.03Molar
Refractivity
137.00