Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12140355
Common NameIsosakuranetin (W)
Systematic Name-
Synonyms-
Exact Mass
286.0841 (neutral)    Calculate m/z:
FormulaC16H14O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavanones [PK1214]
PubChem CID160481
METABOLOMICS IDFL2FABNS0001
CAYMAN ID25198
InChIKeyHMUJXQRRKBLVOO-AWEZNQCLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-1
4/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1
SMILESC1(O)C=C2O[C@]([H])(C3C=CC(OC)=CC=3)CC(=O)C2=C(O)C=1
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings3Aromatic Rings2Rotatable Bonds2
 van der Waals
Molecular Volume
251.95Topological Polar
Surface Area
78.06Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP2.81Molar
Refractivity
75.08