Structure database (LMSD)

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LM IDLMPK12111468
Common NameNobiletin (W)
Systematic Name-
Synonyms-
Exact Mass
402.1315 (neutral)    Calculate m/z:
FormulaC21H22O8
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavones and Flavonols [PK1211]
PubChem CID72344
METABOLOMICS IDFL3FGCNS0001
HMDB IDHMDB0029540
CAYMAN ID15421
InChIKeyMRIAQLRQZPPODS-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21
(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3
SMILESC1(OC)=C(OC)C2OC(C3C=CC(OC)=C(OC)C=3)=CC(=O)C=2C(OC)=C1OC
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings3Aromatic Rings3Rotatable Bonds7
 van der Waals
Molecular Volume
351.28Topological Polar
Surface Area
85.59Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
8
 logP4.41Molar
Refractivity
107.34