Structure database (LMSD)

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LM IDLMPK12050417
Common NameIrigenin (W)
Systematic Name5,7,3'-Trimethoxy-6,4',5'-trimethoxyisoflavone
Synonyms-
Exact Mass
360.0845 (neutral)    Calculate m/z:
FormulaC18H16O8
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID5464170
METABOLOMICS IDFLIAEGNS0001
InChIKeyTUGWPJJTQNLKCL-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H16O8/c1-23-13-5-8(4-10(19)17(13)24-2)9-7-26-12-6-11(20)18(25-3)16(2
2)14(12)15(9)21/h4-7,19-20,22H,1-3H3
SMILESC1(O)=CC2OC=C(C3C=C(OC)C(OC)=C(O)C=3)C(=O)C=2C(O)=C1OC
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings3Aromatic Rings3Rotatable Bonds4
 van der Waals
Molecular Volume
299.38Topological Polar
Surface Area
118.59Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
8
 logP3.50Molar
Refractivity
92.68