Structure database (LMSD)

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LM IDLMPK12050025
Common NameFormononetin 7-O-xylosyl-(1->6)-glucoside
Systematic Name-
SynonymsKushenol O
Exact Mass
562.1686 (neutral)    Calculate m/z:
FormulaC27H30O13
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID44257224
METABOLOMICS IDFLIA1AGS0013
InChIKeyYKLQOTMQENGJJX-MDTXFADZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H30O13/c1-35-13-4-2-12(3-5-13)16-9-36-18-8-14(6-7-15(18)20(16)29)39-27-25(34)23(32)22(31)19(40-27)11-38-26-24(33)21(30)17(28)10-37-26/h2-9,17,19,21-28,30-34H,10-11H2,1H3/t17-,19?,21+,22-,23+,24?,25?,26+,27-/m1/s1
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SMILES
O([C@@H]1OC(CO[C@@H]2OC[C@@H](O)[C@H](O)C2O)[C@@H](O)[C@H](O)C1O)C1C=CC2C(=O)C(C3C=CC(OC)=CC=3)=COC=2C=1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms40Rings5Aromatic Rings3Rotatable Bonds7
 van der Waals
Molecular Volume
474.31Topological Polar
Surface Area
201.88Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
13
 logP3.16Molar
Refractivity
141.19