Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12090012
Common NameSojagol
Systematic Name-
SynonymsSoyagol
Exact Mass
336.0998 (neutral)    Calculate m/z:
FormulaC20H16O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID5281809
METABOLOMICS IDFLIE1ANP0001
HMDB IDHMDB0034027
InChIKeyGSAVLDZAGYKJSO-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H16O5/c1-20(2)8-7-12-14(25-20)6-5-13-16-18(24-17(12)13)11-4-3-10(21)
9-15(11)23-19(16)22/h3-6,9,21H,7-8H2,1-2H3
SMILESC1(O)=CC2OC(=O)C3C4C=CC5OC(C)(C)CCC=5C=4OC=3C=2C=C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings5Aromatic Rings4Rotatable Bonds0
 van der Waals
Molecular Volume
271.99Topological Polar
Surface Area
74.88Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
5
 logP5.69Molar
Refractivity
95.07