Structure database (LMSD)

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LM IDLMPK03000049
Common NameSquafosacin B
Systematic Name-
Synonyms-
Exact Mass
624.4965 (neutral)    Calculate m/z:
FormulaC37H68O7
CategoryPolyketides [PK]
Main ClassAnnonaceae acetogenins [PK03]
Sub Class-
PubChem CID44577070
InChIKeyNNWVJTKJMJKOEU-CTBBGLRNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C37H68O7/c1-3-4-5-17-22-31(38)32(39)23-18-14-15-20-25-34(41)36-27-26-35(44-36)33(40)24-19-13-11-9-7-6-8-10-12-16-21-30-28-29(2)43-37(30)42/h28-29,31-36,38-41H,3-27H2,1-2H3/t29-,31?,32?,33+,34+,35+,36+/m0/s1
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SMILES
C(CCCCCCC[C@@H](O)[C@@H]1O[C@@H]([C@@H](CCCCCCC(O)C(O)CCCCCC)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 Atoms44Rings2Aromatic Rings0Rotatable Bonds28
 van der Waals
Molecular Volume
680.19Topological Polar
Surface Area
120.59Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
7
 logP9.85Molar
Refractivity
181.01