Structure database (LMSD)

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LM IDLMPK12112998
Common NameChrysosplenol D
Systematic Name5,3',4'-Trihydroxy-3,6,7-trimethoxyflavone
SynonymsQuercetagetin 3,6,7-Trimethyl ether
Exact Mass
360.0845 (neutral)    Calculate m/z:
FormulaC18H16O8
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavones and Flavonols [PK1211]
PubChem CID5280699
METABOLOMICS IDFL5FECNS0017
KEGG IDC04552
HMDB IDHMDB0130258
CHEBI ID18016
InChIKeyBYWLLSQTJBXAPV-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H16O8/c1-23-12-7-11-13(14(21)17(12)24-2)15(22)18(25-3)16(26-11)8-4-5-9(19)10(20)6-8/h4-7,19-21H,1-3H3
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SMILES
C1(OC)=CC2OC(C3C=C(O)C(O)=CC=3)=C(OC)C(=O)C=2C(O)=C1OC
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings3Aromatic Rings3Rotatable Bonds4
 van der Waals
Molecular Volume
299.38Topological Polar
Surface Area
118.59Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
8
 logP3.50Molar
Refractivity
92.68