Structure database (LMSD)

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LM IDLMPK12050027
Common NameNeobavaisoflavone
Systematic Name-
Synonyms-
Exact Mass
322.1205 (neutral)    Calculate m/z:
FormulaC20H18O4
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID5320053
METABOLOMICS IDFLIA1ANI0001
CHEBI ID66614
CAYMAN ID19852
InChIKeyOBGPEBYHGIUFBN-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H18O4/c1-12(2)3-4-14-9-13(5-8-18(14)22)17-11-24-19-10-15(21)6-7-16(19)20(17)23/h3,5-11,21-22H,4H2,1-2H3
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SMILES
C1(O)=CC2OC=C(C3C=CC(O)=C(C/C=C(/C)\C)C=3)C(=O)C=2C=C1
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings3Aromatic Rings3Rotatable Bonds3
 van der Waals
Molecular Volume
296.18Topological Polar
Surface Area
70.67Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP5.28Molar
Refractivity
94.49