Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01130025
Common NameTelocinobufagin
Systematic Name3β,5β,14β-trihydroxy-bufa-20,22-dienolide
SynonymsTelocinobufogenin
Exact Mass
402.2406 (neutral)    Calculate m/z:
FormulaC24H34O5
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassBufanolides and derivatives [ST0113]
AbbrevST 24:4;O5
PubChem CID259991
KEGG IDC17072
CHEBI ID80908
CAYMAN ID27981
InChIKeyPBSOJKPTQWWJJD-ZBDZJSKLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C24H34O5/c1-21-9-5-16(25)13-23(21,27)11-7-19-18(21)6-10-22(2)17(8-12-24(19,22)28)15-3-4-20(26)29-14-15/h3-4,14,16-19,25,27-28H,5-13H2,1-2H3/t16-,17+,18-,19+,21+,22+,23-,24-/m0/s1
Click to highlight InChI
SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])(C5=COC(=O)C=C5)CC[C@]4(O)[C@]3([H])CC[C@]2(O)C[C@@H](O)C1
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings5Aromatic Rings1Rotatable Bonds1
 van der Waals
Molecular Volume
387.09Topological Polar
Surface Area
90.90Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP5.12Molar
Refractivity
110.02