Structure database (LMSD)

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LM IDLMPK12160002
Common NameLupinalbin C
Systematic Name-
Synonyms-
Exact Mass
368.0896 (neutral)    Calculate m/z:
FormulaC20H16O7
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassOther Flavonoids [PK1216]
PubChem CID14309762
METABOLOMICS IDFLIG1LNF0002
InChIKeyOUXVZUSNVCVRFP-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H16O7/c1-20(2,24)14-6-10-12(25-14)7-13-16(17(10)22)18(23)15-9-4-3-8(
21)5-11(9)26-19(15)27-13/h3-5,7,14,21-22,24H,6H2,1-2H3
SMILESC12OC(C(O)(C)C)CC1=C(O)C1C(=O)C3C4C(OC=3OC=1C=2)=CC(O)=CC=4
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