CDK     1030232202

 15 15  0  0  0  0  0  0  0  0999 V2000
    5.0014    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  2  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  2  0  0  0  0 
  5  8  2  0  0  0  0 
  6  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
M  END
> <ID>
CHEBI:218188

> <NAME>
Trichosorbicillin I

> <STAR>
2

> <IUPAC_NAME>
4-[(E)-hex-4-enyl]-6-methylbenzene-1,3-diol

> <FORMULA>
C13H18O2

> <MASS>
206.285

> <MONOISOTOPIC_MASS>
206.13068

> <CHARGE>
0

> <SMILES>
OC1=C(C=C(C)C(=C1)O)CCC/C=C/C

> <INCHI>
InChI=1S/C13H18O2/c1-3-4-5-6-7-11-8-10(2)12(14)9-13(11)15/h3-4,8-9,14-15H,5-7H2,1-2H3/b4-3+

> <INCHIKEY>
OHFLRNRIKPFULG-ONEGZZNKSA-N

$$$$