Structure database (LMSD)

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LM IDLMPK12050024
Common NameFormononetin 7-O-apiosyl-(1->2)-glucoside
Systematic Name-
SynonymsGlycyroside
Exact Mass
562.1686 (neutral)    Calculate m/z:
FormulaC27H30O13
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID44257223
METABOLOMICS IDFLIA1AGS0012
InChIKeyTUUBGLDJKKCMRH-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H30O13/c1-35-14-4-2-13(3-5-14)17-10-36-18-8-15(6-7-16(18)20(17)30)38-25-23(22(32)21(31)19(9-28)39-25)40-26-24(33)27(34,11-29)12-37-26/h2-8,10,19,21-26,28-29,31-34H,9,11-12H2,1H3
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SMILES
C1(OC2OC(CO)C(O)C(O)C2OC2OCC(CO)(O)C2O)C=CC2C(=O)C(C3C=CC(OC)=CC=3)=COC=2C=1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms40Rings5Aromatic Rings3Rotatable Bonds8
 van der Waals
Molecular Volume
474.31Topological Polar
Surface Area
201.88Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
13
 logP3.16Molar
Refractivity
141.19