Structure database (LMSD)

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LM IDLMPK12050009
Common NamePueraria glycoside 2
Systematic Name-
SynonymsPuerarin 6''-O-xyloside
Exact Mass
548.1530 (neutral)    Calculate m/z:
FormulaC26H28O13
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID44257210
METABOLOMICS IDFLIA1ACS0005
InChIKeyYCFQXQCEEPCZMO-RKVNDIMQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C26H28O13/c27-11-3-1-10(2-4-11)13-7-36-24-12(18(13)30)5-6-14(28)17(24)25-22(34)21(33)20(32)16(39-25)9-38-26-23(35)19(31)15(29)8-37-26/h1-7,15-16,19-23,25-29,31-35H,8-9H2/t15-,16+,19+,20-,21?,22?,23?,25+,26+/m1/s1
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SMILES
C1(O)=C([C@H]2C(O)C(O)[C@H](O)[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)C3O)O2)C2OC=C(C3C=CC(O)=CC=3)C(=O)C=2C=C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms39Rings5Aromatic Rings3Rotatable Bonds5
 van der Waals
Molecular Volume
457.01Topological Polar
Surface Area
223.88Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
13
 logP2.61Molar
Refractivity
135.78