Structure database (LMSD)

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LM IDLMPK03000050
Common NameSquafosacin F
Systematic Name-
Synonyms-
Exact Mass
564.4754 (neutral)    Calculate m/z:
FormulaC35H64O5
CategoryPolyketides [PK]
Main ClassAnnonaceae acetogenins [PK03]
Sub Class-
PubChem CID-
InChIKeyRBSBTRALZZSVBA-DELMNNMYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C35H64O5/c1-3-4-5-6-7-8-12-15-18-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)39-35(30)38/h28-29,31-34,36-37H,3-27H2,1-2H3/t29-,31+,32+,33+,34-/m0/s1
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SMILES
C(CCCCCCC[C@@H](O)[C@H]1O[C@@H]([C@@H](CCCCCCCCCCCC)O)CC1)CCCCC1C(=O)O[C@@H](C)C=1
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StatusActive
ReferencesMono-tetrahydrofuran Annonaceous Acetogenins From Annona Squamosa as Cytotoxic Agents and Calcium Ion Chelators
J. Nat. Prod. 2008
DOI: 10.1021/np0704957
PMID: 18419154
Calculated physicochemical properties (?):
 Heavy Atoms40Rings2Aromatic Rings0Rotatable Bonds26
 van der Waals
Molecular Volume
628.01Topological Polar
Surface Area
80.13Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP10.55Molar
Refractivity
167.97