Structure database (LMSD)

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LM IDLMPK12050049
Common NameMaximaisoflavone B
Systematic Name-
Synonyms-
Exact Mass
350.1154 (neutral)    Calculate m/z:
FormulaC21H18O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID44257236
METABOLOMICS IDFLIA1CNI0001
InChIKeyFNMKZDDKPDBYJM-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C21H18O5/c1-13(2)7-8-23-15-4-5-16-19(10-15)24-11-17(21(16)22)14-3-6-18-20(9-14)26-12-25-18/h3-7,9-11H,8,12H2,1-2H3
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SMILES
C1(OC/C=C(\C)/C)=CC2OC=C(C3C=CC4OCOC=4C=3)C(=O)C=2C=C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings4Aromatic Rings3Rotatable Bonds4
 van der Waals
Molecular Volume
309.91Topological Polar
Surface Area
62.04Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP5.72Molar
Refractivity
99.57