Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12020232
Common NameBroussin
Systematic Name-
Synonyms-
Exact Mass
256.1099 (neutral)    Calculate m/z:
FormulaC16H16O3
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavans, Flavanols and Leucoanthocyanidins [PK1202]
PubChem CID442277
METABOLOMICS IDFL6F1ANS0001
KEGG IDC09505
CHEBI ID3185
InChIKeyJTPMXGZHRQYFTB-HNNXBMFYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C16H16O3/c1-18-14-7-3-11(4-8-14)15-9-5-12-2-6-13(17)10-16(12)19-15/h2-4,6-8,10,15,17H,5,9H2,1H3/t15-/m0/s1
Click to highlight InChI
SMILES
C1(O)C=C2O[C@]([H])(C3C=CC(OC)=CC=3)CCC2=CC=1
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms19Rings3Aromatic Rings2Rotatable Bonds2
 van der Waals
Molecular Volume
237.01Topological Polar
Surface Area
40.76Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP3.47Molar
Refractivity
72.79