Structure database (LMSD)

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LM IDLMPK12090030
Common NameTrifoliol
Systematic Name3,7-Dihydroxy-9-methoxycoumestan
Synonyms7,10-Dihydroxy-12-methoxycoumestan
Exact Mass
298.0477 (neutral)    Calculate m/z:
FormulaC16H10O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID5487671
METABOLOMICS IDFLIE1LNS0002
HMDB IDHMDB0034139
InChIKeyYFVNQUXNYCREJW-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C16H10O6/c1-20-8-5-10(18)13-12(6-8)21-15-9-3-2-7(17)4-11(9)22-16(19)14(
13)15/h2-6,17-18H,1H3
SMILESC1(O)C=CC2C3OC4=CC(OC)=CC(O)=C4C=3C(=O)OC=2C=1
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