Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01130009
Common NameGlucoscilliroside
Systematic Name3-O-(4-O-β-D-glucopyranosyl-β-D-glucopyranosyl)-6β-acetoxy-3β,8β,14β-
trihydroxybufa-4,20,22-trienolide
SynonymsScillirosidin-3-O-glucosylglucoside
Exact Mass
766.3412 (neutral)    Calculate m/z:
FormulaC38H54O16
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassBufanolides and derivatives [ST0113]
PubChem CID52931498
InChIKeyUJOADTPCXQMFOK-XFJKCCJTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C38H54O16/c1-17(41)20-13-37(48)25(8-10-36(3)21(7-11-38(36,37)49)18-4-5-
26(42)50-16-18)35(2)9-6-19(12-22(20)35)51-33-31(47)29(45)32(24(15-40)53-33)54-34
-30(46)28(44)27(43)23(14-39)52-34/h4-5,12,16,19-21,23-25,27-34,39-40,43-49H,6-11
,13-15H2,1-3H3/t19-,20-,21+,23?,24?,25+,27+,28-,29+,30?,31?,32+,33+,34-,35-,36+,
37-,38+/m0/s1
SMILESC1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])(C5=COC(=O)C=C5)CC[C@]4(O)[C@]3(O)C[C@@
H](C(C)=O)C2=C[C@@H](O[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@
H](O)C2O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms54Rings7Aromatic Rings1Rotatable Bonds8
 van der Waals
Molecular Volume
695.98Topological Polar
Surface Area
270.41Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
16
 logP3.93Molar
Refractivity
190.91