Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12090039
Common NameAureol
Systematic Name1,3,9-Trihydroxycoumestan
Synonyms-
Exact Mass
284.0321 (neutral)    Calculate m/z:
FormulaC15H8O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID5491648
METABOLOMICS IDFLIEAANS0001
HMDB IDHMDB0037921
InChIKeyWIRRQLQRDSREEG-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H8O6/c16-6-1-2-8-10(4-6)20-14-12(8)15(19)21-11-5-7(17)3-9(18)13(11)1
4/h1-5,16-18H
SMILESC1(O)=CC2OC(=O)C3C4C=CC(O)=CC=4OC=3C=2C(O)=C1
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings4Aromatic Rings4Rotatable Bonds0
 van der Waals
Molecular Volume
206.64Topological Polar
Surface Area
104.04Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP3.71Molar
Refractivity
74.86