Structure database (LMSD)

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LM IDLMPK12090017
Common NameBavacoumestan A
Systematic Name-
Synonyms-
Exact Mass
352.0947 (neutral)    Calculate m/z:
FormulaC20H16O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID5321811
METABOLOMICS IDFLIE1ANP0006
InChIKeyRPMMXKVPBSLSDA-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H16O6/c1-20(2)16(22)6-9-5-12-15(8-13(9)26-20)24-18-11-4-3-10(21)7-14
(11)25-19(23)17(12)18/h3-5,7-8,16,21-22H,6H2,1-2H3
SMILESC1(O)=CC2OC(=O)C3C4C=C5CC(O)C(C)(C)OC5=CC=4OC=3C=2C=C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings5Aromatic Rings4Rotatable Bonds0
 van der Waals
Molecular Volume
280.78Topological Polar
Surface Area
95.11Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP4.95Molar
Refractivity
96.98