Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12100029
Common NameMAB5
Systematic Name5-Hydroxy-6'',6''-dimethyl-6-(2-methylbutyryl)-4-phenylpyrano[2'',3'':7,
8]coumarin
Synonyms-
Exact Mass
404.1624 (neutral)    Calculate m/z:
FormulaC25H24O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassNeoflavonoids [PK1210]
PubChem CID15223665
METABOLOMICS IDFLNAA9NP0008
InChIKeyYJSXHUXXMDAOCE-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H24O5/c1-5-14(2)21(27)20-22(28)19-17(15-9-7-6-8-10-15)13-18(26)29-23
(19)16-11-12-25(3,4)30-24(16)20/h6-14,28H,5H2,1-4H3
SMILESC12OC(C)(C)C=CC=1C1OC(=O)C=C(C3C=CC=CC=3)C=1C(O)=C2C(=O)C(C)CC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings3Rotatable Bonds4
 van der Waals
Molecular Volume
376.47Topological Polar
Surface Area
78.81Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
5
 logP6.76Molar
Refractivity
117.73