Structure database (LMSD)

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LM IDLMPK12160005
Common NameLupinalbin B
Systematic Name-
Synonyms-
Exact Mass
352.0947 (neutral)    Calculate m/z:
FormulaC20H16O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassOther Flavonoids [PK1216]
PubChem CID14309761
METABOLOMICS IDFLIG1LNI0003
InChIKeyNOYRXEKDLRHOOL-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H16O6/c1-9(2)3-5-11-13(22)8-15-17(18(11)23)19(24)16-12-6-4-10(21)7-1
4(12)25-20(16)26-15/h3-4,6-8,21-23H,5H2,1-2H3
SMILESC1(O)=CC2OC3OC4C(=CC=C(O)C=4)C=3C(=O)C=2C(O)=C1C/C=C(\C)/C
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