Structure database (LMSD)

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LM IDLMPK03000059
Common NameSquamocenin
Systematic Name-
Synonyms-
Exact Mass
544.4492 (neutral)    Calculate m/z:
FormulaC35H60O4
CategoryPolyketides [PK]
Main ClassAnnonaceae acetogenins [PK03]
Sub Class-
PubChem CID-
InChIKeyAXCHEQKQXURTDA-LRPTWTJHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C35H60O4/c1-3-4-5-6-7-8-12-15-18-21-24-31-33(38-31)26-27-34-32(39-34)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)37-35(30)36/h15,18,28-29,31-34H,3-14,16-17,19-27H2,1-2H3/b18-15-/t29-,31?,32?,33?,34?/m0/s1
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SMILES
C1(CCC2OC2CCCCCCCCCCCCC2C(=O)O[C@@H](C)C=2)OC1CC/C=C\CCCCCCCC
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StatusActive
ReferencesAnnonaceous acetogenins: Precursors from the seeds of Annona squamosa
Phytochem. Letts. 2009
10.1016/j.phytol.2008.11.006
Calculated physicochemical properties (?):
 Heavy Atoms39Rings3Aromatic Rings0Rotatable Bonds26
 van der Waals
Molecular Volume
604.22Topological Polar
Surface Area
53.43Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
4
 logP11.37Molar
Refractivity
164.52