Structure database (LMSD)

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LM IDLMPK12140023
Common NameLiquiritigenin 4'-O-apiosyl(1->2)-glucoside
Systematic Name-
Synonyms-
Exact Mass
550.1686 (neutral)    Calculate m/z:
FormulaC26H30O13
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavanones [PK1214]
PubChem CID42607802
METABOLOMICS IDFL2F1AGS0003
InChIKeyFTVKHUHJWDMWIR-RFYQBSPCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(3
8-19)36-14-4-1-12(2-5-14)17-8-16(30)15-6-3-13(29)7-18(15)37-17/h1-7,17,19-25,27-
29,31-34H,8-11H2/t17?,19-,20-,21+,22-,23+,24-,25+,26?/m1/s1
SMILESC1(O)=CC2OC(C3C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OCC(CO)(O)[C
@H]4O)=CC=3)CC(=O)C=2C=C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms39Rings5Aromatic Rings2Rotatable Bonds7
 van der Waals
Molecular Volume
470.55Topological Polar
Surface Area
211.04Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
13
 logP1.89Molar
Refractivity
133.48