CDK     1030232201

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.5723    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.0000    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
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106    0.8250    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 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  7  9  2  0  0  0  0 
  7 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 10 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
  8  9  1  0  0  0  0 
M  END
> <ID>
CHEBI:215363

> <NAME>
(Z)-4-Hydroxy-3-(3-hydroxy-3-methylbut-1-en-1-yl)-benzoic acid

> <STAR>
2

> <IUPAC_NAME>
4-hydroxy-3-[(Z)-3-hydroxy-3-methylbut-1-enyl]benzoic acid

> <FORMULA>
C12H14O4

> <MASS>
222.240

> <MONOISOTOPIC_MASS>
222.08921

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C12H14O4/c1-12(2,16)6-5-8-7-9(11(14)15)3-4-10(8)13/h3-7,13,16H,1-2H3,(H,14,15)/b6-5-

> <INCHIKEY>
CDJANGMERFTPSE-WAYWQWQTSA-N

$$$$