Structure database (LMSD)

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LM IDLMPK12100025
Common NameApetalolide
Systematic Name-
Synonyms-
Exact Mass
416.1624 (neutral)    Calculate m/z:
FormulaC26H24O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassNeoflavonoids [PK1210]
PubChem CID11047986
METABOLOMICS IDFLNAA9NP0004
InChIKeyIGOQXOXLHZFPHW-GIDUJCDVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C26H24O5/c1-6-15(2)22(28)21-24-17(12-13-26(3,4)31-24)23-20(25(21)29-5)1
8(14-19(27)30-23)16-10-8-7-9-11-16/h6-14H,1-5H3/b15-6+
SMILESC12OC(C)(C)C=CC=1C1OC(=O)C=C(C3C=CC=CC=3)C=1C(OC)=C2C(=O)/C(/C)=C/C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings4Aromatic Rings3Rotatable Bonds4
 van der Waals
Molecular Volume
391.13Topological Polar
Surface Area
67.81Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP6.99Molar
Refractivity
122.59