Structure database (LMSD)

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LM IDLMPK12050007
Common NamePuerarin 4',6''-diacetate
Systematic Name-
Synonyms-
Exact Mass
500.1319 (neutral)    Calculate m/z:
FormulaC25H24O11
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID44257209
METABOLOMICS IDFLIA1ACS0003
InChIKeyZYCMROZQHVXPBT-HKIQAGMPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C25H24O11/c1-11(26)33-10-18-21(30)22(31)23(32)25(36-18)19-17(28)8-7-15-20(29)16(9-34-24(15)19)13-3-5-14(6-4-13)35-12(2)27/h3-9,18,21-23,25,28,30-32H,10H2,1-2H3/t18-,21+,22?,23?,25-/m0/s1
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SMILES
C1(O)=C([C@H]2C(O)C(O)[C@H](O)[C@H](COC(C)=O)O2)C2OC=C(C3C=CC(OC(C)=O)=CC=3)C(=O)C=2C=C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms36Rings4Aromatic Rings3Rotatable Bonds7
 van der Waals
Molecular Volume
429.21Topological Polar
Surface Area
175.03Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
11
 logP3.51Molar
Refractivity
125.81