Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12140003
Common NameHesperetin (W)
Systematic Name-
Synonyms-
Exact Mass
302.0790 (neutral)    Calculate m/z:
FormulaC16H14O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavanones [PK1214]
PubChem CID72281
KEGG IDC01709
HMDB IDHMDB0005782
CAYMAN ID10006084
InChIKeyAIONOLUJZLIMTK-AWEZNQCLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)2
2-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
SMILESC1(O)C=C2O[C@H](C3=CC=C(OC)C(O)=C3)CC(=O)C2=C(O)C=1
MS SpectraView MoNA MS spectra     
Ion mobilityView Ion mobility data
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings3Aromatic Rings2Rotatable Bonds2
 van der Waals
Molecular Volume
260.74Topological Polar
Surface Area
98.29Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP2.52Molar
Refractivity
76.75