Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01080003
Common NameDigitonin
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
SynonymsDigitin; 3-O-(Glcb1-3Galb1-2-(Xylb1-3)-Glcb1-4Galb)-(25R)-5α-spirostan-2α,3β,
15β-triol
Exact Mass
1228.5724 (neutral)    Calculate m/z:
FormulaC56H92O29
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSpirostanols and derivatives [ST0108]
PubChem CID52931434
CHEBI ID27729
InChIKeyUVYVLBIGDKGWPX-PWCHPZKCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
Click to highlight InChI
SMILES
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms85Rings11Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
1096.31Topological Polar
Surface Area
469.16Hydrogen
Bond Donors
17Hydrogen
Bond Acceptors
29
 logP3.51Molar
Refractivity
295.45