Structure database (LMSD)

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LM IDLMPK12160026
Common NameRobustic acid methyl ether
Systematic Name-
SynonymsMethyl robustate
Exact Mass
394.1416 (neutral)    Calculate m/z:
FormulaC23H22O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassOther Flavonoids [PK1216]
PubChem CID4262362
METABOLOMICS IDFLIHBBNP0002
InChIKeyUPHWJAWTGRBPAJ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C23H22O6/c1-23(2)11-10-15-16(29-23)12-17-19(20(15)26-4)21(27-5)18(22(24
)28-17)13-6-8-14(25-3)9-7-13/h6-12H,1-5H3
SMILESC12OC(C)(C)C=CC1=C(OC)C1C(OC)=C(C3=CC=C(OC)C=C3)C(=O)OC=1C=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings3Rotatable Bonds4
 van der Waals
Molecular Volume
353.30Topological Polar
Surface Area
69.20Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
6
 logP5.86Molar
Refractivity
111.94