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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12090013
Common NameSophoracoumestan A
Systematic Name-
Synonyms-
Exact Mass
334.0841 (neutral)    Calculate m/z:
FormulaC20H14O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID14630492
METABOLOMICS IDFLIE1ANP0002
InChIKeyJOMJKDWBAPDZIF-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H14O5/c1-20(2)6-5-10-7-13-16(9-14(10)25-20)23-18-12-4-3-11(21)8-15(12)24-19(22)17(13)18/h3-9,21H,1-2H3
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SMILES
C1(O)C=CC2C3OC4=CC5OC(C)(C)C=CC=5C=C4C=3C(=O)OC=2C=1
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings5Aromatic Rings3Rotatable Bonds0
 van der Waals
Molecular Volume
280.25Topological Polar
Surface Area
73.04Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
5
 logP5.64Molar
Refractivity
94.02