Structure database (LMSD)

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LM IDLMPK12090036
Common NameSativol
Systematic Name4,9-Dihydroxy-3-methoxycoumestan
Synonyms8,12-Dihydroxy-7-methoxycoumestan
Exact Mass
298.0477 (neutral)    Calculate m/z:
FormulaC16H10O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID3084009
METABOLOMICS IDFLIE3ANS0001
HMDB IDHMDB0033722
InChIKeyYLRNDYZYIUVEDH-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C16H10O6/c1-20-10-5-4-9-14-12(16(19)22-15(9)13(10)18)8-3-2-7(17)6-11(8)
21-14/h2-6,17-18H,1H3
SMILESC1(OC)C=CC2C3OC4=CC(O)=CC=C4C=3C(=O)OC=2C=1O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings4Aromatic Rings4Rotatable Bonds1
 van der Waals
Molecular Volume
223.94Topological Polar
Surface Area
93.04Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP4.01Molar
Refractivity
79.75