Structure database (LMSD)

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LM IDLMST05050027
Common Name16,23-epoxy-5β-cholestane triglycoside
Systematic Name(3β,5β,16β,22R,23S)-22-hydroxy-16,23-epoxycholest-24-en-3-yl 6-deoxy-α-L-
mannopyranosyl-(1->2)-β-D-glucopyranosyl-(1->2)-β-D-glucopyranoside
Synonyms-
Exact Mass
886.4926 (neutral)    Calculate m/z:
FormulaC45H74O17
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassOther Steroid conjugates [ST0505]
PubChem CID10102192
CHEBI ID65855
InChIKeyAJNYRTVTKHEZMG-BYMWGYRGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C45H74O17/c1-18(2)13-27-31(48)19(3)30-26(58-27)15-25-23-8-7-21-14-22(9-11-44(21,5)24(23)10-12-45(25,30)6)57-42-39(36(53)33(50)28(16-46)59-42)62-43-40(37(54)34(51)29(17-47)60-43)61-41-38(55)35(52)32(49)20(4)56-41/h13,19-43,46-55H,7-12,14-17H2,1-6H3/t19-,20-,21+,22-,23+,24-,25-,26-,27-,28+,29+,30-,31+,32-,33+,34+,35+,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-/m0/s1
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SMILES
O([C@@]1([H])[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]5([H])[C@H](C)[C@@H](O)[C@H](/C=C(\C)/C)O[C@@]5([H])C[C@@]4([H])[C@]3([H])CC[C@]2([H])C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms62Rings8Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
834.97Topological Polar
Surface Area
275.19Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
17
 logP5.86Molar
Refractivity
227.07