Structure database (LMSD)

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LM IDLMPK12070104
Common NameDesmodin
Systematic Name-
Synonyms-
Exact Mass
382.1416 (neutral)    Calculate m/z:
FormulaC22H22O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassPterocarpans [PK1207]
PubChem CID13338925
METABOLOMICS IDFLIDBDNP0001
InChIKeyCEAWIMABVSITMV-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C22H22O6/c1-22(2)6-5-11-16(28-22)9-18-19(20(11)25-4)21-13(10-26-18)12-7-17(24-3)14(23)8-15(12)27-21/h5-9,13,21,23H,10H2,1-4H3
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SMILES
C12OC(C)(C)C=CC1=C(OC)C1C3OC4=CC(O)=C(OC)C=C4C3COC=1C=2
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings5Aromatic Rings2Rotatable Bonds2
 van der Waals
Molecular Volume
339.82Topological Polar
Surface Area
72.59Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
6
 logP4.77Molar
Refractivity
104.00