Structure database (LMSD)

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LM IDLMPK12050429
Common NameIsotectorigenin (W)
Systematic Name5,7,4'-Trihydroxy-8-methoxyisoflavone
SynonymsPseudotectorigenin
Exact Mass
300.0634 (neutral)    Calculate m/z:
FormulaC16H12O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID5353911
METABOLOMICS IDFLIAFANS0001
InChIKeyUYLQOGTYNFVQQX-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C16H12O6/c1-21-15-12(19)6-11(18)13-14(20)10(7-22-16(13)15)8-2-4-9(17)5-
3-8/h2-7,17-19H,1H3
SMILESC1(O)=C(OC)C2OC=C(C3C=CC(O)=CC=3)C(=O)C=2C(O)=C1
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings3Aromatic Rings3Rotatable Bonds2
 van der Waals
Molecular Volume
247.20Topological Polar
Surface Area
100.13Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP3.49Molar
Refractivity
79.57