Structure database (LMSD)

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LM IDLMPK12100048
Common Name-
Systematic Name5,7,4'-Trimethoxy-4-phenylcoumarin
Synonyms-
Exact Mass
312.0998 (neutral)    Calculate m/z:
FormulaC18H16O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassNeoflavonoids [PK1210]
PubChem CID12004232
METABOLOMICS IDFLNADBNS0001
InChIKeyLUAQJOITTQBGCV-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H16O5/c1-20-12-6-4-11(5-7-12)14-10-17(19)23-16-9-13(21-2)8-15(22-3)1
8(14)16/h4-10H,1-3H3
SMILESC1(OC)C=C(OC)C2C(C3C=CC(OC)=CC=3)=CC(=O)OC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings3Aromatic Rings3Rotatable Bonds4
 van der Waals
Molecular Volume
273.01Topological Polar
Surface Area
57.90Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP4.39Molar
Refractivity
87.68