Structure Database (LMSD)

Common Name
Glucoscilliroside
Systematic Name
3-O-(4-O-β-D-glucopyranosyl-β-D-glucopyranosyl)-6β-acetoxy-3β,8β,14β-trihydroxybufa-4,20,22-trienolide
Synonyms
  • Scillirosidin-3-O-glucosylglucoside
LM ID
LMST01130009
Formula
C38H54O16
Exact Mass
Calculate m/z
766.34119
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Bufanolides and derivatives [ST0113]

String Representations

InChiKey (Click to copy)
UJOADTPCXQMFOK-ANWJPPJGSA-N
InChi (Click to copy)
InChI=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
SMILES (Click to copy)
C1[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]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](CO)O2)C1

Other Databases

PubChem CID
52931498

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 7
Aromatic Rings 1
Rotatable Bonds 8
Van der Waals Molecular Volume 695.98
Topological Polar Surface Area 270.41
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 16
logP 3.93
Molar Refractivity 190.91

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Created at
-
Updated at
2nd Sep 2021