Structure database (LMSD)

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LM IDLMPK12050015
Common NameDaidzein 6''-O-acetate
Systematic Name-
Synonyms6''-O-Acetyldaidzin
Exact Mass
458.1213 (neutral)    Calculate m/z:
FormulaC23H22O10
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID44257216
METABOLOMICS IDFLIA1AGS0003
InChIKeyZMOZJTDOTOZVRT-ZLXZQHNHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C23H22O10/c1-11(24)30-10-18-20(27)21(28)22(29)23(33-18)32-14-6-7-15-17(8-14)31-9-16(19(15)26)12-2-4-13(25)5-3-12/h2-9,18,20-23,25,27-29H,10H2,1H3/t18?,20-,21+,22?,23-/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(O)=CC=3)=COC=2C=1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings4Aromatic Rings3Rotatable Bonds6
 van der Waals
Molecular Volume
388.46Topological Polar
Surface Area
157.96Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
10
 logP3.53Molar
Refractivity
116.69