Structure database (LMSD)

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LM IDLMPK12100032
Common Name-
Systematic Name5,7-Dihydroxy-4'-methoxy-4-phenylcoumarin
Synonyms-
Exact Mass
284.0685 (neutral)    Calculate m/z:
FormulaC16H12O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassNeoflavonoids [PK1210]
PubChem CID14079929
METABOLOMICS IDFLNAABNS0001
InChIKeyRVVQWGLEXIDBKI-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-15(19)21-14-7-10(17)6-13(18)16(12)1
4/h2-8,17-18H,1H3
SMILESC1(O)C=C(O)C2C(C3C=CC(OC)=CC=3)=CC(=O)OC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings3Aromatic Rings3Rotatable Bonds2
 van der Waals
Molecular Volume
238.41Topological Polar
Surface Area
79.90Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP3.78Molar
Refractivity
77.91