Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK03000036
Common NameAnnopurpuricin A
Systematic Name-
Synonyms-
Exact Mass
622.4809 (neutral)    Calculate m/z:
FormulaC37H66O7
CategoryPolyketides [PK]
Main ClassAnnonaceae acetogenins [PK03]
Sub Class-
PubChem CID-
InChIKeyYMUJOYOJGIFJDL-WWGJDHMTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-17-30(38)19-12-14-22-33(40)34-25-26-36(44-34)35-24-23-32(43-35)21-13-11-18-31(39)20-15-16-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30-,31+,32+,33+,34+,35-,36-/m0/s1
Click to highlight InChI
SMILES
C1[C@@H]([C@H]2O[C@@H](CC2)CCCC[C@@H](O)CCCC2C(=O)O[C@@H](C)C=2)O[C@@H]([C@H](O)CCCC[C@@H](O)CCCCCCCCCC)C1
Click to highlight SMILES
StatusActive
ReferencesCytotoxic Acetogenins from the Roots of Annona purpurea
Int J Mol Sci. 2019
DOI: 10.3390/ijms20081870
PMID: 31014011
Calculated physicochemical properties (?):
 Heavy Atoms44Rings3Aromatic Rings0Rotatable Bonds25
 van der Waals
Molecular Volume
667.83Topological Polar
Surface Area
111.66Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
7
 logP10.15Molar
Refractivity
179.56