Structure database (LMSD)

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LM IDLMPK12050013
Common NameDaidzin (W)
Systematic Name-
SynonymsDaidzein 7-O-glucoside
Exact Mass
416.1107 (neutral)    Calculate m/z:
FormulaC21H20O9
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID44257214
METABOLOMICS IDFLIA1AGS0001
InChIKeyKYQZWONCHDNPDP-NFRVFMFJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16?,18-,19+,20?,21-/m1/s1
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SMILES
C1(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)=CC2OC=C(C3=CC=C(O)C=C3)C(=O)C=2C=C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings3Rotatable Bonds4
 van der Waals
Molecular Volume
347.71Topological Polar
Surface Area
151.89Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
9
 logP2.96Molar
Refractivity
107.14