Structure database (LMSD)

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LM IDLMPK12050022
Common NameDaidzein 7-O-apiosyl-(1->6)-glucoside
Systematic Name-
SynonymsAmbonin
Exact Mass
548.1530 (neutral)    Calculate m/z:
FormulaC26H28O13
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID20055730
METABOLOMICS IDFLIA1AGS0010
InChIKeyVXFVOLUPWBOJSY-WJIQGHJMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C26H28O13/c27-10-26(34)11-37-25(23(26)33)36-9-18-20(30)21(31)22(32)24(39-18)38-14-5-6-15-17(7-14)35-8-16(19(15)29)12-1-3-13(28)4-2-12/h1-8,18,20-25,27-28,30-34H,9-11H2/t18-,20-,21+,22-,23+,24-,25-,26-/m1/s1
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SMILES
C1(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=CC2C(=O)C(C3C=CC(O)=CC=3)=COC=2C=1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms39Rings5Aromatic Rings3Rotatable Bonds7
 van der Waals
Molecular Volume
457.01Topological Polar
Surface Area
212.88Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
13
 logP2.85Molar
Refractivity
136.30