Structure database (LMSD)

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LM IDLMPK12160004
Common NameLupinalbin D
Systematic Name-
Synonyms-
Exact Mass
352.0947 (neutral)    Calculate m/z:
FormulaC20H16O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassOther Flavonoids [PK1216]
PubChem CID44260099
METABOLOMICS IDFLIG1LNI0002
InChIKeyLYRCFNWWKHICBC-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H16O6/c1-9(2)3-4-11-13(22)6-5-12-16-18(24)17-14(23)7-10(21)8-15(17)2
5-20(16)26-19(11)12/h3,5-8,21-23H,4H2,1-2H3
SMILESC1(O)=CC2OC3OC4C(=CC=C(O)C=4C/C=C(/C)\C)C=3C(=O)C=2C(O)=C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings4Aromatic Rings4Rotatable Bonds2
 van der Waals
Molecular Volume
290.50Topological Polar
Surface Area
104.04Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP5.22Molar
Refractivity
98.00