Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12130039
Common Name-
Systematic Name4,6,3',4'-Tetrahydroxy-5-methylaurone
Synonyms-
Exact Mass
300.0634 (neutral)    Calculate m/z:
FormulaC16H12O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAurone flavonoids [PK1213]
PubChem CID42607771
METABOLOMICS IDFL1AACNM0001
InChIKeyLEAOMQYNYFRDAT-ACAGNQJTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C16H12O6/c1-7-10(18)6-12-14(15(7)20)16(21)13(22-12)5-8-2-3-9(17)11(19)4
-8/h2-6,17-20H,1H3/b13-5-
SMILESC1(O)C=C2O/C(=C\C3C=CC(O)=C(O)C=3)/C(=O)C2=C(O)C=1C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings3Aromatic Rings2Rotatable Bonds1
 van der Waals
Molecular Volume
258.10Topological Polar
Surface Area
109.29Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP2.43Molar
Refractivity
77.22