Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK03000029
Common NameSquamostatin D
Systematic Name-
Synonyms-
Exact Mass
608.4652 (neutral)    Calculate m/z:
FormulaC36H64O7
CategoryPolyketides [PK]
Main ClassAnnonaceae acetogenins [PK03]
Sub Class-
PubChem CID-
InChIKeyWQZQTAFMUZJWFN-KCTXJUDOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C36H64O7/c1-3-4-5-6-8-13-16-19-30(37)34-24-25-35(43-34)32(39)22-21-31(38)33-23-20-29(42-33)18-15-12-10-7-9-11-14-17-28-26-27(2)41-36(28)40/h26-27,29-35,37-39H,3-25H2,1-2H3/t27-,29+,30+,31-,32-,33-,34-,35-/m0/s1
Click to highlight InChI
SMILES
C1[C@H](O[C@H]([C@H](O)CCCCCCCCC)C1)[C@@H](O)CC[C@H](O)[C@H]1O[C@H](CCCCCCCCCC2C(=O)O[C@@H](C)C=2)CC1
Click to highlight SMILES
StatusActive
ReferencesEight New Cytotoxic Annonaceous Acetogenins From the Seeds of Annona Squamosa
Chin J Nat Med. 2019
DOI: 10.1016/S1875-5364(19)30032-9
PMID: 31076132

Chemical constituents from the seeds of Annona squamosa
Acta Pharm Sin, 2005
PMID: 15875673
Calculated physicochemical properties (?):
 Heavy Atoms43Rings3Aromatic Rings0Rotatable Bonds24
 van der Waals
Molecular Volume
650.53Topological Polar
Surface Area
111.66Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
7
 logP9.76Molar
Refractivity
174.94