Structure database (LMSD)

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LM IDLMPK12090011
Common NamePuerarol
Systematic Name3,9-Dihydroxy-2-geranylcoumestan
Synonyms-
Exact Mass
404.1624 (neutral)    Calculate m/z:
FormulaC25H24O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID44257531
METABOLOMICS IDFLIE1ANI0005
InChIKeyCGMGCGYLRFAMQF-VIZOYTHASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H24O5/c1-14(2)5-4-6-15(3)7-8-16-11-19-22(13-20(16)27)30-25(28)23-18-
10-9-17(26)12-21(18)29-24(19)23/h5,7,9-13,26-27H,4,6,8H2,1-3H3/b15-7+
SMILESC1(O)=CC2OC(=O)C3C4C=CC(O)=CC=4OC=3C=2C=C1C/C=C(/CC/C=C(/C)\C)\C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings4Rotatable Bonds5
 van der Waals
Molecular Volume
365.57Topological Polar
Surface Area
83.81Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP7.24Molar
Refractivity
119.33