Structure database (LMSD)

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LM IDLMPK12100019
Common NameMesuol
Systematic Name5,7-Dihydroxy-8-(3-methylbut-2-enyl)-6-isobutyryl-4-phenylcoumarin
Synonyms-
Exact Mass
392.1624 (neutral)    Calculate m/z:
FormulaC24H24O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassNeoflavonoids [PK1210]
PubChem CID5277586
METABOLOMICS IDFLNAA9NI0004
InChIKeyIWUNXYBEJCJQHB-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C24H24O5/c1-13(2)10-11-16-22(27)20(21(26)14(3)4)23(28)19-17(12-18(25)29
-24(16)19)15-8-6-5-7-9-15/h5-10,12,14,27-28H,11H2,1-4H3
SMILESC1(O)C(C(=O)C(C)C)=C(O)C2C(C3C=CC=CC=3)=CC(=O)OC=2C=1C/C=C(/C)\C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings3Aromatic Rings3Rotatable Bonds5
 van der Waals
Molecular Volume
371.53Topological Polar
Surface Area
87.74Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP6.12Molar
Refractivity
113.66