Structure database (LMSD)

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LM IDLMPK03000022
Common NameSquamosten B
Systematic Name-
Synonyms-
Exact Mass
596.4652 (neutral)    Calculate m/z:
FormulaC35H64O7
CategoryPolyketides [PK]
Main ClassAnnonaceae acetogenins [PK03]
Sub Class-
PubChem CID-
InChIKeyYLBMVFCFHJKMOZ-XRUDIVONSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-16-21-31(38)33-23-24-34(42-33)32(39)22-17-11-10-13-18-29(36)19-14-12-15-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29?,30?,31-,32-,33-,34-/m0/s1
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SMILES
O=C1O[C@H](C=C1CC(O)CCCCCC(O)CCCCCC[C@H](O)[C@@H]1CC[C@H](O1)[C@@H](O)CCCCCCCCCC)C
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StatusActive
ReferencesEight New Cytotoxic Annonaceous Acetogenins From the Seeds of Annona Squamosa
Chin J Nat Med. 2019
DOI: 10.1016/S1875-5364(19)30032-9
PMID: 31076132
Calculated physicochemical properties (?):
 Heavy Atoms42Rings2Aromatic Rings0Rotatable Bonds26
 van der Waals
Molecular Volume
645.59Topological Polar
Surface Area
120.59Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
7
 logP9.07Molar
Refractivity
171.77