CDK     1018121544

 24 25  0  0  0  0  0  0  0  0999 V2000
   13.0292   -1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3167   -0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0292    0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0292   -0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7417    0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7417   -1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4583   -0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4583    0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7458   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3167    0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7375    0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0208    0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0333   -1.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6000   -1.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7417   -2.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3167   -1.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7375    1.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4625   -1.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1708    0.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8875    0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6000    0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3167   -2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0250    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1750   -0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  3  5  1  0  0  0  0 
  4  3  2  0  0  0  0 
  5  8  2  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8 19  1  0  0  0  0 
  9  1  2  0  0  0  0 
 10  2  2  0  0  0  0 
 11  9  1  0  0  0  0 
 12 11  2  0  0  0  0 
 13  1  1  0  0  0  0 
 14  2  1  0  0  0  0 
 15  6  1  0  0  0  0 
 16  4  1  0  0  0  0 
 17  5  1  0  0  0  0 
 18  9  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 10  1  0  0  0  0 
 22 16  1  0  0  0  0 
 23 17  1  0  0  0  0 
 24 18  1  0  0  0  0 
 10 12  1  0  0  0  0 
  6  4  1  0  0  0  0 
M  END
> <ID>
CHEBI:70349

> <NAME>
Bussealin B

> <DEFINITION>
A natural product found in Bussea sakalava. 

> <STAR>
2

> <SYNONYM>
5',2'',3''-Trihydroxy-2',4',4''-trimethoxy-1,3-diphenylpropane

> <FORMULA>
C18H22O6

> <MASS>
334.36370

> <MONOISOTOPIC_MASS>
334.14164

> <CHARGE>
0

> <SMILES>
COc1cc(OC)c(CCCc2ccc(OC)c(O)c2O)cc1O

> <INCHI>
InChI=1S/C18H22O6/c1-22-14-8-7-11(17(20)18(14)21)5-4-6-12-9-13(19)16(24-3)10-15(12)23-2/h7-10,19-21H,4-6H2,1-3H3

> <INCHIKEY>
MFDOSUHLWKCGJQ-UHFFFAOYSA-N

> <PUBMED_CITATION>
20942441

$$$$