Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12140050
Common NameAbyssinone I
Systematic Name-
Synonyms-
Exact Mass
322.1205 (neutral)    Calculate m/z:
FormulaC20H18O4
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavanones [PK1214]
PubChem CID442152
METABOLOMICS IDFL2F1ANP0001
CHEBI ID2367
InChIKeyMITHUEHYZARDCT-SFHVURJKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H18O4/c1-20(2)8-7-13-9-12(3-6-17(13)24-20)18-11-16(22)15-5-4-14(21)1
0-19(15)23-18/h3-10,18,21H,11H2,1-2H3/t18-/m0/s1
SMILESC1(O)C=C2O[C@]([H])(C3C=CC4OC(C)(C)C=CC=4C=3)CC(=O)C2=CC=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings4Aromatic Rings2Rotatable Bonds1
 van der Waals
Molecular Volume
297.36Topological Polar
Surface Area
59.90Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP4.57Molar
Refractivity
91.12