Structure database (LMSD)

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LM IDLMPK12050026
Common NameFormononetin 7-O-(2''-p-hydroxybenzoylglucoside)
Systematic Name-
Synonyms-
Exact Mass
550.1475 (neutral)    Calculate m/z:
FormulaC29H26O11
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID44257225
METABOLOMICS IDFLIA1AGS0014
InChIKeyPDHVVKASGTXJHE-CZJDEBOVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C29H26O11/c1-36-18-8-4-15(5-9-18)21-14-37-22-12-19(10-11-20(22)24(21)32)38-29-27(26(34)25(33)23(13-30)39-29)40-28(35)16-2-6-17(31)7-3-16/h2-12,14,23,25-27,29-31,33-34H,13H2,1H3/t23?,25-,26+,27?,29-/m1/s1
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SMILES
O([C@@H]1OC(CO)[C@@H](O)[C@H](O)C1OC(C1C=CC(O)=CC=1)=O)C1C=CC2C(=O)C(C3C=CC(OC)=CC=3)=COC=2C=1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms40Rings5Aromatic Rings4Rotatable Bonds8
 van der Waals
Molecular Volume
469.87Topological Polar
Surface Area
167.19Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
11
 logP4.83Molar
Refractivity
143.33