Structure database (LMSD)

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LM IDLMPK12160015
Common Name-
Systematic Name7,2'-Dihydroxy-4',5'-methylenedioxy-3-phenylcoumarin
Synonyms-
Exact Mass
298.0477 (neutral)    Calculate m/z:
FormulaC16H10O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassOther Flavonoids [PK1216]
PubChem CID44260103
METABOLOMICS IDFLIH1LNS0002
InChIKeyXAIBLYCUSHEJPN-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C16H10O6/c17-9-2-1-8-3-11(16(19)22-13(8)4-9)10-5-14-15(6-12(10)18)21-7-
20-14/h1-6,17-18H,7H2
SMILESC1(O)C=CC2C=C(C3=CC4OCOC=4C=C3O)C(=O)OC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings4Aromatic Rings3Rotatable Bonds1
 van der Waals
Molecular Volume
234.84Topological Polar
Surface Area
93.27Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP3.50Molar
Refractivity
77.48