Structure database (LMSD)

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LM IDLMPK03000026
Common NameSquamocin-I
Systematic Name-
Synonyms-
Exact Mass
594.4496 (neutral)    Calculate m/z:
FormulaC35H62O7
CategoryPolyketides [PK]
Main ClassAnnonaceae acetogenins [PK03]
Sub Class-
PubChem CID-
InChIKeyXCBIXTFBNHKFKM-XDBACSEOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C35H62O7/c1-3-4-5-6-8-12-15-18-29(37)31-20-22-33(41-31)34-23-21-32(42-34)30(38)19-16-13-10-7-9-11-14-17-28(36)25-27-24-26(2)40-35(27)39/h24,26,28-34,36-38H,3-23,25H2,1-2H3/t26-,28+,29-,30+,31+,32+,33+,34+/m0/s1
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SMILES
C1[C@H]([C@@H]2O[C@H](CC2)[C@@H](CCCCCCCCC[C@@H](O)CC2C(=O)O[C@@H](C)C=2)O)O[C@@H]([C@@H](O)CCCCCCCCC)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 Atoms42Rings3Aromatic Rings0Rotatable Bonds23
 van der Waals
Molecular Volume
633.23Topological Polar
Surface Area
111.66Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
7
 logP9.37Molar
Refractivity
170.32