Structure database (LMSD)

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LM IDLMPK03000035
Common NameAnnosquatin-II
Systematic Name-
Synonyms-
Exact Mass
638.4758 (neutral)    Calculate m/z:
FormulaC37H66O8
CategoryPolyketides [PK]
Main ClassAnnonaceae acetogenins [PK03]
Sub Class-
PubChem CID-
InChIKeyMGIQKOFFBJBJLR-HDHYLNFSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C37H66O8/c1-3-4-12-17-33(40)35-22-23-36(45-35)34(41)21-18-30(39)26-32-20-19-31(44-32)16-14-11-9-7-5-6-8-10-13-15-29(38)25-28-24-27(2)43-37(28)42/h24,27,29-36,38-41H,3-23,25-26H2,1-2H3/t27-,29?,30-,31+,32-,33+,34-,35-,36-/m0/s1
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SMILES
C1(CC(O)CCCCCCCCCCC[C@@H]2CC[C@H](O2)C[C@@H](O)CC[C@H](O)[C@H]2O[C@H]([C@H](O)CCCCC)CC2)C(=O)O[C@@H](C)C=1
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StatusActive
ReferencesCytotoxic Bistetrahydrofuran Annonaceous Acetogenins From the Seeds of Annona Squamosa
J. Nat. Prod. 2011
DOI: 10.1021/np200708q
PMID: 22011319
Calculated physicochemical properties (?):
 Heavy Atoms45Rings3Aromatic Rings0Rotatable Bonds25
 van der Waals
Molecular Volume
676.62Topological Polar
Surface Area
131.89Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
8
 logP9.41Molar
Refractivity
181.46