Structure database (LMSD)

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LM IDLMPK03000052
Common NameSquafosacin G
Systematic Name-
Synonyms-
Exact Mass
592.5067 (neutral)    Calculate m/z:
FormulaC37H68O5
CategoryPolyketides [PK]
Main ClassAnnonaceae acetogenins [PK03]
Sub Class-
PubChem CID44577073
InChIKeyGXSLYZATMZIZRT-WJYZGMOXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C37H68O5/c1-3-4-5-6-7-17-20-23-26-33(38)35-28-29-36(42-35)34(39)27-24-21-18-15-13-11-9-8-10-12-14-16-19-22-25-32-30-31(2)41-37(32)40/h30-31,33-36,38-39H,3-29H2,1-2H3/t31-,33-,34-,35+,36-/m0/s1
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SMILES
C(CCCCCCCCCCC[C@H](O)[C@@H]1CC[C@H]([C@H](CCCCCCCCCC)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 Atoms42Rings2Aromatic Rings0Rotatable Bonds28
 van der Waals
Molecular Volume
662.61Topological Polar
Surface Area
80.13Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP11.33Molar
Refractivity
177.20