Structure database (LMSD)

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LM IDLMPK12160019
Common NameLicoarylcoumarin
Systematic Name-
Synonyms-
Exact Mass
368.1260 (neutral)    Calculate m/z:
FormulaC21H20O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassOther Flavonoids [PK1216]
PubChem CID10090416
METABOLOMICS IDFLIHALNI0003
InChIKeyLCRIQVFKVCYUAO-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H20O6/c1-5-21(2,3)18-16(24)10-17(26-4)14-9-13(20(25)27-19(14)18)12-7
-6-11(22)8-15(12)23/h5-10,22-24H,1H2,2-4H3
SMILESC1(O)=C(C(C)(C)C=C)C2OC(=O)C(C3C(O)=CC(O)=CC=3)=CC=2C(OC)=C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings3Aromatic Rings3Rotatable Bonds4
 van der Waals
Molecular Volume
331.06Topological Polar
Surface Area
100.13Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP4.95Molar
Refractivity
102.80