Structure database (LMSD)

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LM IDLMPK03000040
Common NameAnnopurpuricin E
Systematic Name-
Synonyms-
Exact Mass
572.4805 (neutral)    Calculate m/z:
FormulaC37H64O4
CategoryPolyketides [PK]
Main ClassAnnonaceae acetogenins [PK03]
Sub Class-
PubChem CID-
InChIKeyIOTCWZPGYLQJOV-FTVYQIFWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C37H64O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-28-33-35(40-33)36-34(41-36)29-26-23-20-17-18-21-24-27-32-30-31(2)39-37(32)38/h19,22,30-31,33-36H,3-18,20-21,23-29H2,1-2H3/b22-19-/t31-,33?,34?,35?,36?/m0/s1
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SMILES
C1=C(C(=O)O[C@H]1C)CCCCCCCCCC1OC1C1OC1CC/C=C\CCCCCCCCCCCCCCC
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StatusActive
ReferencesCytotoxic Acetogenins from the Roots of Annona purpurea
Int J Mol Sci. 2019
DOI: 10.3390/ijms20081870
PMID: 31014011
Calculated physicochemical properties (?):
 Heavy Atoms41Rings3Aromatic Rings0Rotatable Bonds28
 van der Waals
Molecular Volume
638.82Topological Polar
Surface Area
53.43Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
4
 logP12.15Molar
Refractivity
173.76