CDK     1018121544

 17 17  0  0  0  0  0  0  0  0999 V2000
    9.1458   -6.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833   -6.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583   -6.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7333   -6.7833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7333   -5.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9083   -6.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6750   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958   -6.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2625   -6.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2625   -8.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333   -8.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333   -6.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1500   -7.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9708   -6.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0 
  3  2  2  0  0  0  0 
  4  1  1  0  0  0  0 
  5  1  2  0  0  0  0 
  6  4  1  0  0  0  0 
  7  6  1  0  0  0  0 
  8 10  1  0  0  0  0 
  9  7  1  0  0  0  0 
 10 15  1  0  0  0  0 
 11  2  1  0  0  0  0 
 12  9  1  0  0  0  0 
 13  9  2  0  0  0  0 
 14 13  1  0  0  0  0 
 15 12  2  0  0  0  0 
  4 16  1  6  0  0  0 
 17  1  1  0  0  0  0 
 14 10  2  0  0  0  0 
M  END
> <ID>
CHEBI:70076

> <NAME>
Stachyline B

> <DEFINITION>
A natural product found in Stachylidium species. 

> <STAR>
2

> <SYNONYM>
2-[4-[(2S)-2-hydroxy-3-methylbut-3-enoxy]phenyl]acetic acid

> <FORMULA>
C13H16O4

> <MASS>
236.26370

> <MONOISOTOPIC_MASS>
236.10486

> <CHARGE>
0

> <SMILES>
CC(=C)[C@H](O)COc1ccc(CC(O)=O)cc1

> <INCHI>
InChI=1S/C13H16O4/c1-9(2)12(14)8-17-11-5-3-10(4-6-11)7-13(15)16/h3-6,12,14H,1,7-8H2,2H3,(H,15,16)/t12-/m1/s1

> <INCHIKEY>
NTVKQXXUTNSBBQ-GFCCVEGCSA-N

> <PUBMED_CITATION>
21162532

$$$$