Structure database (LMSD)

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LM IDLMPK03000048
Common NameAnnosquatin B
Systematic Name-
Synonyms-
Exact Mass
654.4707 (neutral)    Calculate m/z:
FormulaC37H66O9
CategoryPolyketides [PK]
Main ClassAnnonaceae acetogenins [PK03]
Sub Class-
PubChem CID-
InChIKeyVJSMZPUJLVDXSO-JBUUXRNWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C37H66O9/c1-3-4-9-15-28(38)16-11-6-5-7-12-17-29(39)33-21-23-35(45-33)31(41)19-20-32(42)36-24-22-34(46-36)30(40)18-13-8-10-14-27-25-26(2)44-37(27)43/h25-26,28-36,38-42H,3-24H2,1-2H3/t26-,28?,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)CCCCCCCC(O)CCCCC)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 Atoms46Rings3Aromatic Rings0Rotatable Bonds25
 van der Waals
Molecular Volume
685.41Topological Polar
Surface Area
152.12Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
9
 logP8.66Molar
Refractivity
183.36