Structure database (LMSD)

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LM IDLMPK12160001
Common NameLupinalbin E
Systematic Name-
Synonyms-
Exact Mass
368.0896 (neutral)    Calculate m/z:
FormulaC20H16O7
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassOther Flavonoids [PK1216]
PubChem CID44260097
METABOLOMICS IDFLIG1LNF0001
InChIKeyYZFMCGFSQWFYCY-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H16O7/c1-20(2,24)14-7-10-12(25-14)4-3-9-15-17(23)16-11(22)5-8(21)6-1
3(16)26-19(15)27-18(9)10/h3-6,14,21-22,24H,7H2,1-2H3
SMILESC1(O)=CC2OC3OC4C(=CC=C5OC(C(O)(C)C)CC5=4)C=3C(=O)C=2C(O)=C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings5Aromatic Rings3Rotatable Bonds1
 van der Waals
Molecular Volume
300.47Topological Polar
Surface Area
113.50Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
7
 logP4.52Molar
Refractivity
96.87