Structure Database (LMSD)

Common Name
Scilliroside
Systematic Name
3-O-(β-D-glucopyranosyl)-6β-acetoxy-3β,8β,14β-trihydroxybufa-4,20,22-trienolide
Synonyms
  • Scillirosidin 3-O-glucoside
LM ID
LMST01130007
Status
Active
Exact Mass
Calculate m/z
604.288365
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
QDGKTFOPMZQUSE-ZSMGSENVSA-N
InChi (Click to copy)
InChI=1S/C32H44O11/c1-16(34)19-13-31(39)23(8-10-30(3)20(7-11-32(30,31)40)17-4-5-24(35)41-15-17)29(2)9-6-18(12-21(19)29)42-28-27(38)26(37)25(36)22(14-33)43-28/h4-5,12,15,18-20,22-23,25-28,33,36-40H,6-11,13-14H2,1-3H3/t18-,19-,20+,22+,23+,25+,26-,27+,28+,29-,30+,31-,32+/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](CO)O2)C1

References

Other Databases

Wikipedia
KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 6
Aromatic Rings 1
Rotatable Bonds 5
Van der Waals Molecular Volume 560.59
Topological Polar Surface Area 189.19
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 4.39
Molar Refractivity 155.23

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Created at
-
Updated at
30th Aug 2021