Structure database (LMSD)

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LM IDLMPK03000051
Common NameSquafosacin C
Systematic Name-
Synonyms-
Exact Mass
608.5016 (neutral)    Calculate m/z:
FormulaC37H68O6
CategoryPolyketides [PK]
Main ClassAnnonaceae acetogenins [PK03]
Sub Class-
PubChem CID-
InChIKeyFFYADDYFFJTVSC-URCADZRVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C37H68O6/c1-3-4-5-6-7-8-9-10-15-20-25-33(39)35-27-28-36(43-35)34(40)26-21-16-19-24-32(38)23-18-14-12-11-13-17-22-31-29-30(2)42-37(31)41/h29-30,32-36,38-40H,3-28H2,1-2H3/t30-,32?,33+,34+,35+,36+/m0/s1
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SMILES
C(CCCC(O)CCCCC[C@@H](O)[C@H]1CC[C@H]([C@@H](CCCCCCCCCCCC)O)O1)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 Atoms43Rings2Aromatic Rings0Rotatable Bonds28
 van der Waals
Molecular Volume
671.40Topological Polar
Surface Area
100.36Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP10.59Molar
Refractivity
179.11