Structure database (LMSD)

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LM IDLMPK12160034
Common NameThonningine A
Systematic Name-
Synonyms-
Exact Mass
422.1002 (neutral)    Calculate m/z:
FormulaC23H18O8
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassOther Flavonoids [PK1216]
PubChem CID54715763
METABOLOMICS IDFLIHFCNF0001
InChIKeyDHHUFQCTMOFVTD-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C23H18O8/c1-10(2)14-8-12-19(26-3)17-18(24)16(11-5-6-13-15(7-11)29-9-28-13)23(25)31-21(17)22(27-4)20(12)30-14/h5-8,24H,1,9H2,2-4H3
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SMILES
C12OC(C(=C)C)=CC1=C(OC)C1C(O)=C(C3C=C4OCOC4=CC=3)C(=O)OC=1C=2OC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings5Aromatic Rings4Rotatable Bonds4
 van der Waals
Molecular Volume
344.98Topological Polar
Surface Area
104.64Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
8
 logP5.59Molar
Refractivity
113.40