Structure database (LMSD)

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LM IDLMPK12090016
Common NameTuberostan
Systematic Name-
Synonyms-
Exact Mass
348.0998 (neutral)    Calculate m/z:
FormulaC21H16O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID44257532
METABOLOMICS IDFLIE1ANP0005
InChIKeyKIFXUUIGSBVTCM-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H16O5/c1-21(2)7-6-11-8-14-17(10-15(11)26-21)24-19-13-5-4-12(23-3)9-1
6(13)25-20(22)18(14)19/h4-10H,1-3H3
SMILESC1(OC)=CC2OC(=O)C3C4C=C5C=CC(C)(C)OC5=CC=4OC=3C=2C=C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings5Aromatic Rings4Rotatable Bonds1
 van der Waals
Molecular Volume
286.65Topological Polar
Surface Area
63.88Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP6.07Molar
Refractivity
100.68