Structure database (LMSD)

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LM IDLMPK12050023
Common NameFormononetin 7-O-(6''-acetylglcoside)
Systematic Name-
Synonyms-
Exact Mass
472.1370 (neutral)    Calculate m/z:
FormulaC24H24O10
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID44257222
METABOLOMICS IDFLIA1AGS0011
InChIKeyHZJBDSMAAFNHHL-HSQINTTRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C24H24O10/c1-12(25)31-11-19-21(27)22(28)23(29)24(34-19)33-15-7-8-16-18(9-15)32-10-17(20(16)26)13-3-5-14(30-2)6-4-13/h3-10,19,21-24,27-29H,11H2,1-2H3/t19?,21-,22+,23?,24-/m1/s1
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SMILES
O([C@@H]1OC(COC(C)=O)[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 Atoms34Rings4Aromatic Rings3Rotatable Bonds7
 van der Waals
Molecular Volume
405.76Topological Polar
Surface Area
146.96Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
10
 logP3.83Molar
Refractivity
121.57