Structure database (LMSD)

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LM IDLMPK12100038
Common Name-
Systematic Name7,3'-Dihydroxy-5,4'-dimethoxy-4-phenylcoumarin
Synonyms-
Exact Mass
314.0790 (neutral)    Calculate m/z:
FormulaC17H14O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassNeoflavonoids [PK1210]
PubChem CID10358251
METABOLOMICS IDFLNABENS0001
InChIKeyXPCAYUFAARQBKK-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C17H14O6/c1-21-13-4-3-9(5-12(13)19)11-8-16(20)23-15-7-10(18)6-14(22-2)1
7(11)15/h3-8,18-19H,1-2H3
SMILESC1(O)C=C(OC)C2C(C3C=C(O)C(OC)=CC=3)=CC(=O)OC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings3Aromatic Rings3Rotatable Bonds3
 van der Waals
Molecular Volume
264.50Topological Polar
Surface Area
89.13Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP3.79Molar
Refractivity
84.46