Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12110189
Common NameChrysin (W)
Systematic Name5,7-Dihydroxyflavone
Synonyms-
Exact Mass
254.0579 (neutral)    Calculate m/z:
FormulaC15H10O4
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavones and Flavonols [PK1211]
PubChem CID5281607
METABOLOMICS IDFL3FA9NS0002
KEGG IDC10028
HMDB IDHMDB0036619
CHEBI ID75095
CAYMAN ID17402
InChIKeyRTIXKCRFFJGDFG-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
Click to highlight InChI
SMILES
C1(O)=CC2OC(C3C=CC=CC=3)=CC(=O)C=2C(O)=C1
Click to highlight SMILES
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms19Rings3Aromatic Rings3Rotatable Bonds1
 van der Waals
Molecular Volume
212.32Topological Polar
Surface Area
70.67Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP3.77Molar
Refractivity
71.36