CDK     1018121544

 21 21  0  0  0  0  0  0  0  0999 V2000
    7.8167   -6.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2292   -7.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0083   -6.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6750   -8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9250   -7.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1500   -5.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4958   -7.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6958   -5.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7792   -8.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2875   -6.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2083   -8.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375   -6.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375   -7.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0542   -7.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4625   -6.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667   -7.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3500   -8.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4958   -6.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5208   -5.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2792   -5.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9250   -8.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  3  1  1  0  0  0  0 
  4  2  2  0  0  0  0 
  5  3  1  0  0  0  0 
  6  1  2  0  0  0  0 
  7 11  1  0  0  0  0 
  8 10  2  0  0  0  0 
  9  7  2  0  0  0  0 
 10 15  1  0  0  0  0 
  5 11  1  1  0  0  0 
 12 13  2  0  0  0  0 
 13 17  1  0  0  0  0 
 14  2  1  0  0  0  0 
 15 14  1  0  0  0  0 
 16  9  1  0  0  0  0 
 17 16  1  0  0  0  0 
 18  7  1  0  0  0  0 
 19  8  1  0  0  0  0 
 20  8  1  0  0  0  0 
 21 13  1  0  0  0  0 
  4  5  1  0  0  0  0 
M  END
> <ID>
CHEBI:70185

> <NAME>
Tuberatolide A

> <DEFINITION>
A natural product found in Botryllus tuberatus. 

> <STAR>
2

> <SYNONYM>
(2R)-2-[(E)-2-methyl-6-oxohept-2-enyl]-4-(4-methylpent-3-enyl)-2H-furan-5-one

> <FORMULA>
C18H26O3

> <MASS>
290.39720

> <MONOISOTOPIC_MASS>
290.18819

> <CHARGE>
0

> <SMILES>
CC(=O)CC\C=C(/C)C[C@H]1OC(=O)C(CCC=C(C)C)=C1

> <INCHI>
InChI=1S/C18H26O3/c1-13(2)7-5-10-16-12-17(21-18(16)20)11-14(3)8-6-9-15(4)19/h7-8,12,17H,5-6,9-11H2,1-4H3/b14-8+/t17-/m1/s1

> <INCHIKEY>
HPYAKDUQYJHSJJ-LEHPZIBWSA-N

> <PUBMED_CITATION>
21142112

$$$$