Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12110563
Common NameKaempferide (W)
Systematic Name-
Synonyms-
Exact Mass
300.0634 (neutral)    Calculate m/z:
FormulaC16H12O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavones and Flavonols [PK1211]
PubChem CID5281666
METABOLOMICS IDFL5FABNS0001
HMDB IDHMDB0037441
InChIKeySQFSKOYWJBQGKQ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)2
2-16/h2-7,17-18,20H,1H3
SMILESC1(O)=CC2OC(C3C=CC(OC)=CC=3)=C(O)C(=O)C=2C(O)=C1
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings3Aromatic Rings3Rotatable Bonds2
 van der Waals
Molecular Volume
247.20Topological Polar
Surface Area
100.13Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP3.49Molar
Refractivity
79.57