Structure database (LMSD)

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LM IDLMPK12160008
Common Name8-Dimethylallyllisetin
Systematic Name-
Synonyms8-Prenyllisetin
Exact Mass
450.1679 (neutral)    Calculate m/z:
FormulaC26H26O7
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassOther Flavonoids [PK1216]
PubChem CID44260101
METABOLOMICS IDFLIG1LNI0006
InChIKeyGQRNMTDWOFXCTJ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C26H26O7/c1-12(2)6-8-14-17(27)11-18(28)21-23(30)20-16-10-19(31-5)22(29)
15(9-7-13(3)4)24(16)32-26(20)33-25(14)21/h6-7,10-11,27-29H,8-9H2,1-5H3
SMILESC1(O)=C(C/C=C(/C)\C)C2OC3OC4C(=CC(OC)=C(O)C=4C/C=C(/C)\C)C=3C(=O)C=2C(O)=C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings4Aromatic Rings4Rotatable Bonds5
 van der Waals
Molecular Volume
400.45Topological Polar
Surface Area
113.27Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
7
 logP6.74Molar
Refractivity
127.69