Structure database (LMSD)

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LM IDLMPK12100017
Common Name-
Systematic Name6-Butyryl-5,7-dihydroxy-8-(3',3'-dimethylallyl)-4-phenylcoumarin
Synonyms-
Exact Mass
392.1624 (neutral)    Calculate m/z:
FormulaC24H24O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassNeoflavonoids [PK1210]
PubChem CID44257539
METABOLOMICS IDFLNAA9NI0002
InChIKeyKWRJWFYBGIXCHJ-VAWYXSNFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C24H24O5/c1-4-8-18(25)21-22(27)16(12-11-14(2)3)24-20(23(21)28)17(13-19(
26)29-24)15-9-6-5-7-10-15/h5-7,9-14,27-28H,4,8H2,1-3H3/b12-11+
SMILESC1(O)C(C(CCC)=O)=C(O)C2C(C3C=CC=CC=3)=CC(=O)OC=2C=1/C=C/C(C)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings3Aromatic Rings3Rotatable Bonds6
 van der Waals
Molecular Volume
371.53Topological Polar
Surface Area
87.74Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP6.42Molar
Refractivity
114.47