Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12140021
Common NameLiquiritin
Systematic Name-
Synonyms-
Exact Mass
418.1264 (neutral)    Calculate m/z:
FormulaC21H22O9
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavanones [PK1214]
PubChem CID11972398
METABOLOMICS IDFL2F1AGS0001
InChIKeyDEMKZLAVQYISIA-UZQFATADSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-1
4(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15?,17-,18-,19+,20-,
21-/m1/s1
SMILESC1(O)=CC2OC(C3C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CC=3)CC(=O)C=2C=C
1
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings2Rotatable Bonds4
 van der Waals
Molecular Volume
361.25Topological Polar
Surface Area
150.05Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
9
 logP1.99Molar
Refractivity
104.31