Structure database (LMSD)

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LM IDLMPK12090042
Common Name3,9-Dihydroxy-1-methoxy-8-prenylcoumestan
Systematic Name-
Synonyms-
Exact Mass
366.1103 (neutral)    Calculate m/z:
FormulaC21H18O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID14463173
METABOLOMICS IDFLIEBANI0001
InChIKeyNPVAVSPMDJQPRK-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H18O6/c1-10(2)4-5-11-6-13-15(9-14(11)23)26-20-18(13)21(24)27-17-8-12
(22)7-16(25-3)19(17)20/h4,6-9,22-23H,5H2,1-3H3
SMILESC1(O)=CC2OC(=O)C3C4C=C(C/C=C(/C)\C)C(O)=CC=4OC=3C=2C(OC)=C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings4Aromatic Rings4Rotatable Bonds3
 van der Waals
Molecular Volume
307.80Topological Polar
Surface Area
93.04Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP5.52Molar
Refractivity
102.89