Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12090009
Common NameIsosojagol
Systematic Name-
Synonyms-
Exact Mass
336.0998 (neutral)    Calculate m/z:
FormulaC20H16O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID16744613
METABOLOMICS IDFLIE1ANI0003
HMDB IDHMDB0030141
InChIKeyMQKLGUOASGICKG-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H16O5/c1-10(2)3-5-12-15(22)8-7-14-17-19(25-18(12)14)13-6-4-11(21)9-1
6(13)24-20(17)23/h3-4,6-9,21-22H,5H2,1-2H3
SMILESC1(O)=CC2OC(=O)C3C4C=CC(O)=C(C/C=C(/C)\C)C=4OC=3C=2C=C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings4Aromatic Rings4Rotatable Bonds2
 van der Waals
Molecular Volume
281.71Topological Polar
Surface Area
83.81Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP5.51Molar
Refractivity
96.33