CDK     0325211351

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115   -0.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7049   -1.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196   -1.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164   -1.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164    0.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261   -2.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099   -2.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279    1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -2.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506   -2.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -2.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6788   -3.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328    2.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  3  5  2  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  2  0  0  0  0 
  5  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  6 10  2  0  0  0  0 
  7 11  1  0  0  0  0 
  9 12  2  0  0  0  0 
  9 13  1  0  0  0  0 
 10 14  1  0  0  0  0 
 11 15  2  0  0  0  0 
 12 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 10 12  1  0  0  0  0 
M  END
> <ID>
CHEBI:167836

> <NAME>
Sorbicillin

> <STAR>
2

> <IUPAC_NAME>
(2E,4E)-1-(2,4-dihydroxy-3,5-dimethylphenyl)hexa-2,4-dien-1-one

> <FORMULA>
C14H16O3

> <MASS>
232.279

> <MONOISOTOPIC_MASS>
232.10994

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C14H16O3/c1-4-5-6-7-12(15)11-8-9(2)13(16)10(3)14(11)17/h4-8,16-17H,1-3H3/b5-4+,7-6+

> <INCHIKEY>
RKKPUBAAIGFXOG-YTXTXJHMSA-N

> <CAS_REGISTRY_NUMBER>
79950-85-9

> <CHEMIDPLUS>
79950-85-9

$$$$