Structure database (LMSD)

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LM IDLMPK03000028
Common NameSquamoxinone-D
Systematic Name-
Synonyms-
Exact Mass
606.4859 (neutral)    Calculate m/z:
FormulaC37H66O6
CategoryPolyketides [PK]
Main ClassAnnonaceae acetogenins [PK03]
Sub Class-
PubChem CID-
InChIKeyGOJQQOBYCXAKHM-PEANNUOLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C37H66O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-33(39)35-26-27-36(43-35)34(40)25-22-19-16-17-20-23-32(38)29-31-28-30(2)42-37(31)41/h16-17,28,30,32-36,38-40H,3-15,18-27,29H2,1-2H3/b17-16+/t30-,32+,33+,34+,35+,36+/m0/s1
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SMILES
[C@@H](CCC/C=C/CC[C@@H](O)CC1C(=O)O[C@@H](C)C=1)([C@H]1CC[C@H]([C@H](O)CCCCCCCCCCCCCCCCC)O1)O
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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 Atoms43Rings2Aromatic Rings0Rotatable Bonds27
 van der Waals
Molecular Volume
668.76Topological Polar
Surface Area
100.36Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP10.37Molar
Refractivity
179.01