Structure database (LMSD)

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LM IDLMPK12160030
Common NameIsorobustin
Systematic Name-
Synonyms-
Exact Mass
394.1053 (neutral)    Calculate m/z:
FormulaC22H18O7
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassOther Flavonoids [PK1216]
PubChem CID54739056
METABOLOMICS IDFLIHBCNP0003
InChIKeyIPSRAWJCFVMJBQ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H18O7/c1-22(2)7-6-12-14(29-22)9-16(25-3)18-19(23)17(21(24)28-20(12)1
8)11-4-5-13-15(8-11)27-10-26-13/h4-9,23H,10H2,1-3H3
SMILESC12OC(C)(C)C=CC=1C1OC(=O)C(C3C=C4OCOC4=CC=3)=C(O)C=1C(OC)=C2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings5Aromatic Rings3Rotatable Bonds2
 van der Waals
Molecular Volume
332.43Topological Polar
Surface Area
93.57Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
7
 logP5.27Molar
Refractivity
106.62