Structure database (LMSD)

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LM IDLMPK03000047
Common NameAnnosquatin A
Systematic Name-
Synonyms-
Exact Mass
638.4758 (neutral)    Calculate m/z:
FormulaC37H66O8
CategoryPolyketides [PK]
Main ClassAnnonaceae acetogenins [PK03]
Sub Class-
PubChem CID-
InChIKeyNPLRTXLNXGIFSH-JKRVFUSESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C37H66O8/c1-3-4-5-6-7-8-9-10-11-12-15-18-29(38)33-22-24-35(44-33)31(40)20-21-32(41)36-25-23-34(45-36)30(39)19-16-13-14-17-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3/t27-,29+,30+,31-,32-,33-,34-,35-,36-/m0/s1
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SMILES
C([C@@H](O)[C@H]1O[C@H]([C@@H](O)CC[C@H](O)[C@@H]2CC[C@H](O2)[C@H](O)CCCCCCCCCCCCC)CC1)CCCCC1C(=O)O[C@@H](C)C=1
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StatusActive
ReferencesSix cytotoxic annonaceous acetogenins from Annona squamosa seeds
Food Chem. 2012
DOI: 10.1016/j.foodchem.2012.05.041
PMID: 22953811
Calculated physicochemical properties (?):
 Heavy Atoms45Rings3Aromatic Rings0Rotatable Bonds25
 van der Waals
Molecular Volume
676.62Topological Polar
Surface Area
131.89Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
8
 logP9.41Molar
Refractivity
181.46