Structure database (LMSD)

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LM IDLMPK03000024
Common NameNeoannonin
Systematic Name-
Synonyms-
Exact Mass
564.4390 (neutral)    Calculate m/z:
FormulaC34H60O6
CategoryPolyketides [PK]
Main ClassAnnonaceae acetogenins [PK03]
Sub Class-
PubChem CID-
InChIKeyMWFSJFHOMBEEHP-HGKAKCIOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C34H60O6/c1-3-4-5-6-7-10-13-16-19-28(35)30-21-23-32(39-30)33-24-22-31(40-33)29(36)20-17-14-11-8-9-12-15-18-27-25-26(2)38-34(27)37/h25-26,28-33,35-36H,3-24H2,1-2H3/t26-,28-,29+,30+,31+,32+,33+/m0/s1
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SMILES
C1[C@H]([C@@H]2O[C@H](CC2)[C@@H](CCCCCCCCCC2C(=O)O[C@@H](C)C=2)O)O[C@@H]([C@@H](O)CCCCCCCCCC)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

Isolation and Structure of Neoannonin, a Novel Insecticidal Compound from the Seeds of Annona squamosa
Agric Biol Chem, 1989
DOI: A href=https://doi.org/10.1080/00021369.1989.10869705>10.1080/00021369.1989.10869705
Calculated physicochemical properties (?):
 Heavy Atoms40Rings3Aromatic Rings0Rotatable Bonds22
 van der Waals
Molecular Volume
607.14Topological Polar
Surface Area
91.43Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP9.72Molar
Refractivity
163.80