Structure database (LMSD)

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LM IDLMPK12112754
Common NamePachypodol (W)
Systematic Name5,4'-Dihydroxy-3,7,3'-trimethoxyflavone
SynonymsQuercetin 3,3',7-trimethyl ether
Exact Mass
344.0896 (neutral)    Calculate m/z:
FormulaC18H16O7
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavones and Flavonols [PK1211]
PubChem CID5281677
METABOLOMICS IDFL5FDDNS0003
KEGG IDC10117
CHEBI ID70007
InChIKeyKQFUXLQBMQGNRT-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-11(19)13(6-9)23-2/h4-8,19-20H,1-3H3
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SMILES
C1(OC)=CC2OC(C3C=C(OC)C(O)=CC=3)=C(OC)C(=O)C=2C(O)=C1
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings3Aromatic Rings3Rotatable Bonds4
 van der Waals
Molecular Volume
290.59Topological Polar
Surface Area
98.36Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
7
 logP3.80Molar
Refractivity
91.01