Structure database (LMSD)

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LM IDLMPK12050021
Common NameDaidzein 7-O-glucoside-4'-O-apioside
Systematic Name-
Synonyms-
Exact Mass
548.1530 (neutral)    Calculate m/z:
FormulaC26H28O13
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID183927
METABOLOMICS IDFLIA1AGS0009
InChIKeyCLSSVAPYJUYEAY-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C26H28O13/c27-8-18-20(30)21(31)22(32)24(39-18)38-14-5-6-15-17(7-14)35-9-16(19(15)29)12-1-3-13(4-2-12)37-25-23(33)26(34,10-28)11-36-25/h1-7,9,18,20-25,27-28,30-34H,8,10-11H2
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SMILES
C1(OC2OC(CO)C(O)C(O)C2O)C=CC2C(=O)C(C3C=CC(OC4OCC(CO)(O)C4O)=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
 logP2.50Molar
Refractivity
136.40