Structure database (LMSD)

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LM IDLMPK03000027
Common NameSquamocin-II
Systematic Name-
Synonyms-
Exact Mass
622.4809 (neutral)    Calculate m/z:
FormulaC37H66O7
CategoryPolyketides [PK]
Main ClassAnnonaceae acetogenins [PK03]
Sub Class-
PubChem CID-
InChIKeyODKUTURPEZKXDD-UOCXRWNNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-12-16-19-22-31(39)36(40)35-26-25-34(44-35)33-24-23-32(43-33)30(38)21-18-15-13-10-11-14-17-20-29-27-28(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
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)[C@H](O)CCCCCCCCCCCC)C1
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StatusActive
ReferencesFour Cytotoxic Annonaceous Acetogenins From the Seeds of Annona Squamosa
Nat. Prod. Res. 2016
DOI: 10.1080/14786419.2015.1055490
PMID: 26181648
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