Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK03000058
Common NameDieposabadelin
Systematic Name-
Synonyms-
Exact Mass
546.4648 (neutral)    Calculate m/z:
FormulaC35H62O4
CategoryPolyketides [PK]
Main ClassAnnonaceae acetogenins [PK03]
Sub Class-
PubChem CID-
InChIKeyRFVHRHAPZUIQFM-KZBWDDFOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C35H62O4/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-31-33(38-31)26-27-34-32(39-34)25-22-19-16-13-12-14-17-20-23-30-28-29(2)37-35(30)36/h28-29,31-34H,3-27H2,1-2H3/t29-,31+,32+,33-,34-/m0/s1
Click to highlight InChI
SMILES
C([C@@H]1O[C@@H]1CCCCCCCCCCC1C(=O)O[C@@H](C)C=1)C[C@@H]1O[C@@H]1CCCCCCCCCCCCCC
Click to highlight SMILES
StatusActive
ReferencesAnnonaceous acetogenins: Precursors from the seeds of Annona squamosa
Phytochem. Letts. 2009
10.1016/j.phytol.2008.11.006
Calculated physicochemical properties (?):
 Heavy Atoms39Rings3Aromatic Rings0Rotatable Bonds27
 van der Waals
Molecular Volume
606.86Topological Polar
Surface Area
53.43Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
4
 logP11.60Molar
Refractivity
164.62