Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12050037
Common NameFormononetin (W)
Systematic Name-
Synonyms-
Exact Mass
268.0736 (neutral)    Calculate m/z:
FormulaC16H12O4
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID5280378
METABOLOMICS IDFLIA1ANS0001
HMDB IDHMDB0005808
CAYMAN ID17558
InChIKeyHKQYGTCOTHHOMP-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h
2-9,17H,1H3
SMILESC1(O)=CC2OC=C(C3=CC=C(OC)C=C3)C(=O)C=2C=C1
MS SpectraView MoNA MS spectra     
Ion mobilityView Ion mobility data
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings3Aromatic Rings3Rotatable Bonds2
 van der Waals
Molecular Volume
229.62Topological Polar
Surface Area
59.67Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP4.07Molar
Refractivity
76.24