Structure database (LMSD)

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LM IDLMPK12100018
Common Name-
Systematic Name5,7-Dihydroxy-8-(3-methylbut-2-enyl)-6-(2-methylbutyryl)-4-phenylcoumarin
Synonyms-
Exact Mass
406.1780 (neutral)    Calculate m/z:
FormulaC25H26O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassNeoflavonoids [PK1210]
PubChem CID6483317
METABOLOMICS IDFLNAA9NI0003
HMDB IDHMDB0030778
InChIKeyYALRCXHVQYBSJC-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H26O5/c1-5-15(4)22(27)21-23(28)17(12-11-14(2)3)25-20(24(21)29)18(13-
19(26)30-25)16-9-7-6-8-10-16/h6-11,13,15,28-29H,5,12H2,1-4H3
SMILESC1(O)C(C(=O)C(C)CC)=C(O)C2C(C3C=CC=CC=3)=CC(=O)OC=2C=1C/C=C(/C)\C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings3Aromatic Rings3Rotatable Bonds6
 van der Waals
Molecular Volume
388.83Topological Polar
Surface Area
87.74Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP6.51Molar
Refractivity
118.28