Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12140026
Common NameLiquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside]
Systematic Name7,4'-Dihydroxyflavanone 4'-[3-acetylapiosy-l(1->2)-glucoside]
Synonyms-
Exact Mass
592.1792 (neutral)    Calculate m/z:
FormulaC28H32O14
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavanones [PK1214]
PubChem CID42607805
METABOLOMICS IDFL2F1AGS0006
InChIKeyDFVHSVJRAHZUGZ-GGTHGQKGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H32O14/c1-13(31)42-28(11-30)12-37-27(25(28)36)41-24-23(35)22(34)21(1
0-29)40-26(24)38-16-5-2-14(3-6-16)19-9-18(33)17-7-4-15(32)8-20(17)39-19/h2-8,19,
21-27,29-30,32,34-36H,9-12H2,1H3/t19?,21?,22-,23+,24?,25-,26-,27+,28?/m1/s1
SMILES-
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms42Rings5Aromatic Rings2Rotatable Bonds9
 van der Waals
Molecular Volume
511.30Topological Polar
Surface Area
217.11Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
14
 logP2.46Molar
Refractivity
143.02