Structure database (LMSD)

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LM IDLMPK12090005
Common NameCoumestrol 3-O-glucoside
Systematic Name-
SynonymsCoumestrin
Exact Mass
430.0900 (neutral)    Calculate m/z:
FormulaC21H18O10
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID44257528
METABOLOMICS IDFLIE1AGS0001
InChIKeyJSKGNHCHUPJTOQ-YJTIBDQXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H18O10/c22-7-14-16(24)17(25)18(26)21(31-14)28-9-2-4-11-13(6-9)30-20(
27)15-10-3-1-8(23)5-12(10)29-19(11)15/h1-6,14,16-18,21-26H,7H2/t14?,16-,17+,18?,
21-/m1/s1
SMILESO([C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)C1C=CC2C3OC4C=C(O)C=CC=4C=3C(=O)OC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings5Aromatic Rings4Rotatable Bonds3
 van der Waals
Molecular Volume
333.24Topological Polar
Surface Area
165.03Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
10
 logP3.19Molar
Refractivity
108.98