Structure database (LMSD)

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LM IDLMPK03000030
Common NameSquamocin-V
Systematic Name-
Synonyms-
Exact Mass
622.5172 (neutral)    Calculate m/z:
FormulaC38H70O6
CategoryPolyketides [PK]
Main ClassAnnonaceae acetogenins [PK03]
Sub Class-
PubChem CID-
InChIKeyJQPHDLRBUUEASB-SRNHZDMLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C38H70O6/c1-3-4-5-6-7-8-9-13-16-19-22-25-34(40)36-27-28-37(44-36)35(41)26-23-20-17-14-11-10-12-15-18-21-24-33(39)30-32-29-31(2)43-38(32)42/h29,31,33-37,39-41H,3-28,30H2,1-2H3/t31-,33+,34+,35+,36+,37+/m0/s1
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SMILES
C1[C@H]([C@H](O)CCCCCCCCCCCC[C@@H](O)CC2C(=O)O[C@@H](C)C=2)O[C@@H]([C@H](O)CCCCCCCCCCCCC)C1
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StatusActive
ReferencesThree cytotoxic Annonaceous acetogenins from the seeds of Annona squamosa
Phytochem. Letts. 2016
DOI: 10.1016/j.phytol.2016.03.006
Calculated physicochemical properties (?):
 Heavy Atoms44Rings2Aromatic Rings0Rotatable Bonds29
 van der Waals
Molecular Volume
688.70Topological Polar
Surface Area
100.36Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP10.98Molar
Refractivity
183.72