Structure Database (LMSD)

Common Name
Digitonin
Systematic Name
(25R)-2α,15β-dihydroxy-5α-spirostan-3β-yl β-D-glucopyranosyl-(1->3)-β-D-galactopyranosyl-(1->2)-[β-D-xylopyranosyl-(1->3)]-β-D-glucopyranosyl-(1->4)-β-D-galactopyranoside
Synonyms
  • Digitin
  • 3-O-(Glcb1-3Galb1-2-(Xylb1-3)-Glcb1-4Galb)-(25R)-5alpha-spirostan-2alpha,3beta,15beta-triol
LM ID
LMST01080003
Status
Active
Exact Mass
Calculate m/z
1228.572435
Formula


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)
UVYVLBIGDKGWPX-PWCHPZKCSA-N
InChi (Click to copy)
InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/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-,46+,47+,48?,49+,50-,51+,52+,53+,54-,55+,56-/m1/s1
SMILES (Click to copy)

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 85
Rings 11
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 1096.31
Topological Polar Surface Area 469.16
Hydrogen Bond Donors 17
Hydrogen Bond Acceptors 29
logP 3.51
Molar Refractivity 295.45

Admin

Created at
-
Updated at
-