Structure database (LMSD)

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LM IDLMPK03000045
Common NameAnnosquacin C
Systematic Name-
Synonyms-
Exact Mass
622.4809 (neutral)    Calculate m/z:
FormulaC37H66O7
CategoryPolyketides [PK]
Main ClassAnnonaceae acetogenins [PK03]
Sub Class-
PubChem CID-
InChIKeyLYCJUZXESKUUAZ-SWWNTVRDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-13-16-19-30(38)21-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)20-17-14-11-10-12-15-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,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]2O[C@@H]([C@@H](O)CCC(O)CCCCCCCCCCC)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 Atoms44Rings3Aromatic Rings0Rotatable Bonds25
 van der Waals
Molecular Volume
667.83Topological Polar
Surface Area
111.66Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
7
 logP10.15Molar
Refractivity
179.56