Structure database (LMSD)

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LM IDLMST01100009
Common Nameabrusoside A
Systematic Name(22S,24Z)-3β-(β-D-glucopyranosyloxy)-26-oxo-22,26-epoxy-9β,19-cyclolanost-
24-en-28-oic acid
SynonymsAbrusoside A
Exact Mass
646.3717 (neutral)    Calculate m/z:
FormulaC36H54O10
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCycloartanols and derivatives [ST0110]
PubChem CID6857683
KEGG IDC08920
CHEBI ID2364
InChIKeyCJHYXUPCGHKJOO-AYOTXDKCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C36H54O10/c1-18-6-7-21(44-29(18)41)19(2)20-10-12-33(4)23-8-9-24-34(5,31(42)43)25(46-30-28(40)27(39)26(38)22(16-37)45-30)11-13-35(24)17-36(23,35)15-14-32(20,33)3/h6,19-28,30,37-40H,7-17H2,1-5H3,(H,42,43)/t19-,20+,21-,22+,23-,24-,25-,26+,27-,28+,30-,32+,33-,34-,35+,36-/m0/s1
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SMILES
C1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@](C)(C(=O)O)[C@]2([H])CC[C@]3([H])[C@@]4(C[C@]124)CC[C@]1(C)[C@]([H])(CC[C@]13C)[C@H](C)[C@]1(OC(=O)C(C)=CC1)[H]
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms46Rings7Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
624.82Topological Polar
Surface Area
167.12Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
10
 logP5.86Molar
Refractivity
168.98