Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12160010
Common NameMillettin
Systematic Name-
Synonyms-
Exact Mass
418.1416 (neutral)    Calculate m/z:
FormulaC25H22O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassOther Flavonoids [PK1216]
PubChem CID157189
METABOLOMICS IDFLIG1LNP0001
InChIKeyZRHZEZGNBCGSBJ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H22O6/c1-12(2)5-7-16-22-15(9-10-25(3,4)31-22)20(27)19-21(28)18-14-8-
6-13(26)11-17(14)29-24(18)30-23(16)19/h5-6,8-11,26-27H,7H2,1-4H3
SMILESC12OC(C)(C)C=CC1=C(O)C1C(=O)C3C4=C(OC=3OC=1C=2C/C=C(\C)/C)C=C(O)C=C4
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings5Aromatic Rings4Rotatable Bonds2
 van der Waals
Molecular Volume
362.00Topological Polar
Surface Area
95.11Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP6.98Molar
Refractivity
120.59