Structure database (LMSD)

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LM IDLMPK12050012
Common Name-
Systematic Name4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside)
Synonyms-
Exact Mass
644.2258 (neutral)    Calculate m/z:
FormulaC36H36O11
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID44257213
METABOLOMICS IDFLIA1AGI0001
InChIKeyZJTGUFCATXASHE-RLPIUGCOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C36H36O11/c1-20(2)4-8-23-16-22(9-14-28(23)43-3)27-19-44-29-17-25(12-13-26(29)32(27)40)45-36-35(34(42)33(41)30(18-37)46-36)47-31(39)15-7-21-5-10-24(38)11-6-21/h4-7,9-17,19,30,33-38,41-42H,8,18H2,1-3H3/b15-7+/t30?,33-,34+,35?,36-/m1/s1
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SMILES
O([C@@H]1OC(CO)[C@@H](O)[C@H](O)C1OC(/C=C/C1C=CC(O)=CC=1)=O)C1C=CC2C(=O)C(C3C=C(C/C=C(/C)\C)C(OC)=CC=3)=COC=2C=1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms47Rings5Aromatic Rings4Rotatable Bonds11
 van der Waals
Molecular Volume
585.69Topological Polar
Surface Area
167.19Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
11
 logP6.74Molar
Refractivity
176.17