Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12160033
Common NameThonningine B
Systematic Name-
Synonyms-
Exact Mass
408.1209 (neutral)    Calculate m/z:
FormulaC23H20O7
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassOther Flavonoids [PK1216]
PubChem CID54715762
METABOLOMICS IDFLIHFANF0001
InChIKeyJFOIHGHOZIMXTP-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C23H20O7/c1-11(2)15-10-14-19(27-4)17-18(24)16(12-6-8-13(26-3)9-7-12)23(
25)30-21(17)22(28-5)20(14)29-15/h6-10,24H,1H2,2-5H3
SMILESC12OC(C(=C)C)=CC1=C(OC)C1C(O)=C(C3C=CC(OC)=CC=3)C(=O)OC=1C=2OC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings4Rotatable Bonds5
 van der Waals
Molecular Volume
348.55Topological Polar
Surface Area
91.27Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
7
 logP5.87Molar
Refractivity
113.83