Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12130044
Common NameBracteatin
Systematic Name-
Synonyms-
Exact Mass
302.0427 (neutral)    Calculate m/z:
FormulaC15H10O7
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAurone flavonoids [PK1213]
PubChem CID441650
METABOLOMICS IDFL1AAGNS0001
InChIKeyACAAVKGSTVOIQB-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H10O7/c16-7-4-8(17)13-11(5-7)22-12(15(13)21)3-6-1-9(18)14(20)10(19)2
-6/h1-5,16-20H
SMILESC12C(=O)C(=CC3C=C(O)C(O)=C(O)C=3)OC=1C=C(O)C=C2O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings3Aromatic Rings2Rotatable Bonds1
 van der Waals
Molecular Volume
249.59Topological Polar
Surface Area
129.52Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
7
 logP1.83Molar
Refractivity
74.14