Structure database (LMSD)

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LM IDLMPK12160025
Common NameRobustic acid
Systematic Name-
Synonyms-
Exact Mass
380.1260 (neutral)    Calculate m/z:
FormulaC22H20O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassOther Flavonoids [PK1216]
PubChem CID54677407
METABOLOMICS IDFLIHBBNP0001
InChIKeyMBZKDBQDALOSRP-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H20O6/c1-22(2)10-9-14-15(28-22)11-16-18(20(14)26-4)19(23)17(21(24)27
-16)12-5-7-13(25-3)8-6-12/h5-11,23H,1-4H3
SMILESC12OC(C)(C)C=CC1=C(OC)C1C(O)=C(C3=CC=C(OC)C=C3)C(=O)OC=1C=2
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings4Aromatic Rings3Rotatable Bonds3
 van der Waals
Molecular Volume
336.00Topological Polar
Surface Area
80.20Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
6
 logP5.55Molar
Refractivity
107.05