Structure database (LMSD)

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LM IDLMPK12100045
Common Name-
Systematic Name5,3',4'-Trihydroxy-7-methoxy-4-phenylcoumarin
Synonyms-
Exact Mass
300.0634 (neutral)    Calculate m/z:
FormulaC16H12O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassNeoflavonoids [PK1210]
PubChem CID9882773
METABOLOMICS IDFLNACCNS0001
InChIKeyDEVKCCHIUHLHCF-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C16H12O6/c1-21-9-5-13(19)16-10(7-15(20)22-14(16)6-9)8-2-3-11(17)12(18)4
-8/h2-7,17-19H,1H3
SMILESC1(OC)C=C(O)C2C(C3C=C(O)C(O)=CC=3)=CC(=O)OC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings3Aromatic Rings3Rotatable Bonds2
 van der Waals
Molecular Volume
247.20Topological Polar
Surface Area
100.13Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP3.49Molar
Refractivity
79.57