Structure database (LMSD)

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LM IDLMPK12050020
Common NameFormononetin 7-O-glucoside-6''-malonate
Systematic Name-
SynonymsFormononetin 7-O-(6''-malonylglucoside)
Exact Mass
516.1268 (neutral)    Calculate m/z:
FormulaC25H24O12
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID44257221
METABOLOMICS IDFLIA1AGS0008
InChIKeyRDTAGQKYPGLCBK-SBUOIAKESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C25H24O12/c1-33-13-4-2-12(3-5-13)16-10-34-17-8-14(6-7-15(17)21(16)29)36-25-24(32)23(31)22(30)18(37-25)11-35-20(28)9-19(26)27/h2-8,10,18,22-25,30-32H,9,11H2,1H3,(H,26,27)/t18?,22-,23+,24?,25-/m1/s1
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SMILES
O([C@@H]1OC(COC(=O)CC(=O)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 Atoms37Rings4Aromatic Rings3Rotatable Bonds9
 van der Waals
Molecular Volume
438.00Topological Polar
Surface Area
184.26Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
12
 logP3.29Molar
Refractivity
128.15