Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK03000025
Common NameSquamocin-III
Systematic Name-
Synonyms-
Exact Mass
622.4809 (neutral)    Calculate m/z:
FormulaC37H66O7
CategoryPolyketides [PK]
Main ClassAnnonaceae acetogenins [PK03]
Sub Class-
PubChem CID-
InChIKeyOSDWDMDHUGWQKW-SWWNTVRDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C37H66O7/c1-3-4-13-19-30(38)20-15-12-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-11-9-7-5-6-8-10-14-18-29-27-28(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)[C@@H](CCCCCCCCCCCC2C(=O)O[C@@H](C)C=2)O)O[C@@H]([C@@H](O)CCCCCC(O)CCCCC)C1
Click to highlight SMILES
StatusActive
ReferencesFour Cytotoxic Annonaceous Acetogenins From the Seeds of Annona Squamosa
Nat. Prod. Res. 2016
DOI: 10.1080/14786419.2015.1055490
PMID: 26181648
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