Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12100030
Common NameMesuagin
Systematic Name5-Hydroxy-6'',6''-dimethyl-6-isobutyryl-4-phenylpyrano[2'',3'':7,8]coumarin
Synonyms-
Exact Mass
390.1467 (neutral)    Calculate m/z:
FormulaC24H22O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassNeoflavonoids [PK1210]
PubChem CID5319380
METABOLOMICS IDFLNAA9NP0009
HMDB IDHMDB0035876
InChIKeySVCPILBFQWTZFW-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C24H22O5/c1-13(2)20(26)19-21(27)18-16(14-8-6-5-7-9-14)12-17(25)28-22(18
)15-10-11-24(3,4)29-23(15)19/h5-13,27H,1-4H3
SMILESC12OC(C)(C)C=CC=1C1OC(=O)C=C(C3C=CC=CC=3)C=1C(O)=C2C(=O)C(C)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings3Rotatable Bonds3
 van der Waals
Molecular Volume
359.17Topological Polar
Surface Area
78.81Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
5
 logP6.37Molar
Refractivity
113.11