Structure database (LMSD)

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LM IDLMPR0106150009
Common Namebayogenin 3-O-cellobioside
Systematic Name3β-[O-β-D-glucopyranosyl-(1->4)-β-D-glucopyranosyloxy]-2β,23-
dihydroxyolean-12-en-28-oic acid
SynonymsBayogenin 3-O-cellobioside
Exact Mass
812.4558 (neutral)    Calculate m/z:
FormulaC42H68O15
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Oleanane triterpenoids [PR010615]
PubChem CID56940676
KEGG IDC08932
CHEBI ID2999
InChIKeyGQPGGSOQFNPVJI-XVNXOCQKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C42H68O15/c1-37(2)11-13-42(36(52)53)14-12-40(5)20(21(42)15-37)7-8-26-38
(3)16-22(46)33(39(4,19-45)25(38)9-10-41(26,40)6)57-35-31(51)29(49)32(24(18-44)55
-35)56-34-30(50)28(48)27(47)23(17-43)54-34/h7,21-35,43-51H,8-19H2,1-6H3,(H,52,53
)/t21-,22-,23?,24?,25+,26+,27+,28?,29?,30-,31-,32+,33-,34-,35-,38-,39-,40+,41+,4
2-/m0/s1
SMILESO1C(CO)[C@@H](O[C@H]2[C@H](C(O)[C@H](O)C(CO)O2)O)C([C@H](O)[C@@H]1O[C@H]1[C@@H](
O)C[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(CC[C@@]4(CC[C@@]32C
)C(=O)O)(C)C)[C@]1(C)CO)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms57Rings7Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
775.21Topological Polar
Surface Area
260.43Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
15
 logP5.12Molar
Refractivity
208.36