Structure database (LMSD)

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LM IDLMPK03000043
Common NameAnnosquacin A
Systematic Name-
Synonyms-
Exact Mass
578.4546 (neutral)    Calculate m/z:
FormulaC35H62O6
CategoryPolyketides [PK]
Main ClassAnnonaceae acetogenins [PK03]
Sub Class-
PubChem CID-
InChIKeyIOOTXTULPVDGJN-LKSAKRJGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C35H62O6/c1-3-4-5-6-7-8-9-10-14-17-20-29(36)31-22-24-33(40-31)34-25-23-32(41-34)30(37)21-18-15-12-11-13-16-19-28-26-27(2)39-35(28)38/h26-27,29-34,36-37H,3-25H2,1-2H3/t27-,29-,30+,31+,32+,33+,34+/m0/s1
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SMILES
C([C@@H](O)[C@@H]1O[C@@H]([C@@H]2O[C@@H]([C@@H](O)CCCCCCCCCCCC)CC2)CC1)CCCCCCCC1C(=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 Atoms41Rings3Aromatic Rings0Rotatable Bonds23
 van der Waals
Molecular Volume
624.44Topological Polar
Surface Area
91.43Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP10.11Molar
Refractivity
168.42