Structure database (LMSD)

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LM IDLMPK12160031
Common NameIsorobustin 4-methyl ether
Systematic Name-
Synonyms4-O-Methylisorobustin
Exact Mass
408.1209 (neutral)    Calculate m/z:
FormulaC23H20O7
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassOther Flavonoids [PK1216]
PubChem CID44260107
METABOLOMICS IDFLIHBCNP0004
InChIKeyQPBYIRHDUCNWKE-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C23H20O7/c1-23(2)8-7-13-15(30-23)10-17(25-3)19-20(13)29-22(24)18(21(19)
26-4)12-5-6-14-16(9-12)28-11-27-14/h5-10H,11H2,1-4H3
SMILESC12OC(C)(C)C=CC=1C1OC(=O)C(C3C=C4OCOC4=CC=3)=C(OC)C=1C(OC)=C2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings5Aromatic Rings3Rotatable Bonds3
 van der Waals
Molecular Volume
349.73Topological Polar
Surface Area
82.57Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
7
 logP5.58Molar
Refractivity
111.51