Structure database (LMSD)

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LM IDLMPK12140022
Common NameNeoliquiritin
Systematic Name-
Synonyms-
Exact Mass
418.1264 (neutral)    Calculate m/z:
FormulaC21H22O9
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavanones [PK1214]
PubChem CID22524411
METABOLOMICS IDFL2F1AGS0002
InChIKeyHJBUYKZTEBZNSH-BDHDDQLPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-5-6-13-14(24)8-15(29
-16(13)7-12)10-1-3-11(23)4-2-10/h1-7,15,17-23,25-27H,8-9H2/t15?,17-,18-,19-,20-,
21-/m1/s1
SMILESC1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)=CC2OC(C3C=CC(O)=CC=3)CC(=O)C=2C=
C1
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