Structure database (LMSD)

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LM IDLMPK12120039
Common NameIsobavachalcone
Systematic Name2',4,4'-Trihydroxy-3'-(3-methyl-2-butenyl)chalcone
SynonymsCorylifolinin
Exact Mass
324.1362 (neutral)    Calculate m/z:
FormulaC20H20O4
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassChalcones and dihydrochalcones [PK1212]
PubChem CID5281255
METABOLOMICS IDFL1C1ANI0002
KEGG IDC08648
CHEBI ID28106
CAYMAN ID19873
InChIKeyDUWPGRAKHMEPCM-IZZDOVSWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3/b11-6+
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SMILES
C1(O)C=CC(C(=O)/C=C/C2C=CC(O)=CC=2)=C(O)C=1C/C=C(\C)/C
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings2Aromatic Rings2Rotatable Bonds5
 van der Waals
Molecular Volume
319.44Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP4.21Molar
Refractivity
94.38