Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12160012
Common NameLupinalbin A
Systematic Name-
Synonyms-
Exact Mass
284.0321 (neutral)    Calculate m/z:
FormulaC15H8O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassOther Flavonoids [PK1216]
PubChem CID5324349
METABOLOMICS IDFLIG1LNS0001
InChIKeyBBBAWACESCACAP-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H8O6/c16-6-1-2-8-10(4-6)20-15-12(8)14(19)13-9(18)3-7(17)5-11(13)21-1
5/h1-5,16-18H
SMILESC1(O)=CC2OC3OC4C(=CC=C(O)C=4)C=3C(=O)C=2C(O)=C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings4Aromatic Rings4Rotatable Bonds0
 van der Waals
Molecular Volume
206.64Topological Polar
Surface Area
104.04Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP3.71Molar
Refractivity
74.86