131839409
  CDK     0409211651

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.0790    0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
  3 11  1  0  0  0  0 
  4 16  1  0  0  0  0 
  5 16  2  0  0  0  0 
  6  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  6 11  2  0  0  0  0 
  7  9  2  0  0  0  0 
  7 10  1  0  0  0  0 
  7 12  1  0  0  0  0 
  8 14  1  0  0  0  0 
 10 16  1  0  0  0  0 
 11 13  1  0  0  0  0 
 12 13  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
M  END
> <ID>
CHEBI:168332

> <NAME>
2-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxyacetic acid

> <STAR>
2

> <IUPAC_NAME>
2-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-2-hydroxyacetic acid

> <FORMULA>
C13H16O5

> <MASS>
252.266

> <MONOISOTOPIC_MASS>
252.09977

> <CHARGE>
0

> <SMILES>
OC=1C(CC=C(C)C)=C(O)C=CC1C(O)C(O)=O

> <INCHI>
InChI=1S/C13H16O5/c1-7(2)3-4-8-10(14)6-5-9(11(8)15)12(16)13(17)18/h3,5-6,12,14-16H,4H2,1-2H3,(H,17,18)

> <INCHIKEY>
DXWQLQYAZXDPDF-UHFFFAOYSA-N

$$$$