Structure database (LMSD)

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LM IDLMST01130004
Common Namehellebrigenin
Systematic Name3β,5,14-trihydroxy-19-oxo-5β-bufa-20,22-dienolide
SynonymsBufotalidin; Gellebrigenin
Exact Mass
416.2199 (neutral)    Calculate m/z:
FormulaC24H32O6
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassBufanolides and derivatives [ST0113]
PubChem CID16070014
CHEBI ID38344
InChIKeyTVKPTWJPKVSGJB-IPTZTYHUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C24H32O6/c1-21-8-5-18-19(6-10-23(28)12-16(26)4-9-22(18,23)14-25)24(21,2
9)11-7-17(21)15-2-3-20(27)30-13-15/h2-3,13-14,16-19,26,28-29H,4-12H2,1H3/t16-,17
+,18-,19?,21+,22-,23-,24-/m0/s1
SMILESC1[C@@]2(C=O)[C@](O)(CCC3[C@]2([H])CC[C@]2(C)[C@@]([H])(C4C=CC(=O)OC=4)CC[C@]32O
)C[C@@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings5Aromatic Rings1Rotatable Bonds2
 van der Waals
Molecular Volume
393.24Topological Polar
Surface Area
107.97Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP4.29Molar
Refractivity
110.41