Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12090006
Common NameBavacoumestan B
Systematic Name-
Synonyms-
Exact Mass
352.0947 (neutral)    Calculate m/z:
FormulaC20H16O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID5321820
METABOLOMICS IDFLIE1ANF0001
InChIKeyPUGPPUXRVZRDGR-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H16O6/c1-20(2,23)16-6-9-5-12-15(8-13(9)24-16)25-18-11-4-3-10(21)7-14
(11)26-19(22)17(12)18/h3-5,7-8,16,21,23H,6H2,1-2H3
SMILESC1(O)=CC2OC(=O)C3C4C=C5CC(C(O)(C)C)OC5=CC=4OC=3C=2C=C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings5Aromatic Rings4Rotatable Bonds1
 van der Waals
Molecular Volume
280.78Topological Polar
Surface Area
95.11Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP4.95Molar
Refractivity
96.98