Structure database (LMSD)

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LM IDLMPK03000017
Common NameSquamotin C
Systematic Name-
Synonyms-
Exact Mass
606.4859 (neutral)    Calculate m/z:
FormulaC37H66O6
CategoryPolyketides [PK]
Main ClassAnnonaceae acetogenins [PK03]
Sub Class-
PubChem CID-
InChIKeyVQSNHQAJAVEYPH-XOTOMLERSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C37H66O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-31(38)33-24-26-35(42-33)36-27-25-34(43-36)32(39)23-20-17-18-21-30-28-29(2)41-37(30)40/h28-29,31-36,38-39H,3-27H2,1-2H3/t29-,31+,32+,33+,34+,35+,36+/m0/s1
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SMILES
C1[C@H]([C@@H]2O[C@H](CC2)[C@H](O)CCCCCC2C(=O)O[C@@H](C)C=2)O[C@@H]([C@H](O)CCCCCCCCCCCCCCCCC)C1
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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 Atoms43Rings3Aromatic Rings0Rotatable Bonds25
 van der Waals
Molecular Volume
659.04Topological Polar
Surface Area
91.43Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP10.89Molar
Refractivity
177.66