Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12050081
Common NameXenognosin B
Systematic Name2'-Hydroxyformononetin
Synonyms-
Exact Mass
284.0685 (neutral)    Calculate m/z:
FormulaC16H12O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID5280551
METABOLOMICS IDFLIA1LNS0001
KEGG IDC02920
HMDB IDHMDB0031720
CHEBI ID17678
InChIKeyXKHHKXCBFHUOHM-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C16H12O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-8,17-18H,1H3
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SMILES
C1(O)=CC2OC=C(C3=CC=C(OC)C=C3O)C(=O)C=2C=C1
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings3Aromatic Rings3Rotatable Bonds2
 van der Waals
Molecular Volume
238.41Topological Polar
Surface Area
79.90Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP3.78Molar
Refractivity
77.91