CDK     1018121543

 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.1562   -2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471   -2.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734   -2.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513   -1.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687   -1.4569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8981   -3.5840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6672   -2.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6672   -3.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6672   -1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189   -0.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3790   -1.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3790   -2.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156   -0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363    2.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907    1.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873    1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659    0.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624    0.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438    2.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  3  1  1  0  0  0  0 
  4  2  1  0  0  0  0 
  5  3  1  0  0  0  0 
  6  1  2  0  0  0  0 
  7  2  2  0  0  0  0 
  8  7  1  0  0  0  0 
  9  4  2  0  0  0  0 
  5 10  1  6  0  0  0 
 11 12  2  0  0  0  0 
 12  7  1  0  0  0  0 
 13 10  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 18  1  0  0  0  0 
 17 13  1  0  0  0  0 
 18 17  1  0  0  0  0 
 19 14  1  0  0  0  0 
  4  5  1  0  0  0  0 
 11  9  1  0  0  0  0 
M  END
> <ID>
CHEBI:69300

> <NAME>
Paecilocin A

> <DEFINITION>
A natural product found in Paecilomyces variotii. 

> <STAR>
2

> <SYNONYM>
(S)-7-hydroxy-3-octylphthalide; (3S)-7-Hydroxy-3-octyl-2-benzofuran-1(3H)-one

> <FORMULA>
C16H22O3

> <MASS>
262.34410

> <MONOISOTOPIC_MASS>
262.15689

> <CHARGE>
0

> <SMILES>
CCCCCCCC[C@@H]1OC(=O)c2c(O)cccc12

> <INCHI>
InChI=1S/C16H22O3/c1-2-3-4-5-6-7-11-14-12-9-8-10-13(17)15(12)16(18)19-14/h8-10,14,17H,2-7,11H2,1H3/t14-/m0/s1

> <INCHIKEY>
SUNBNRKGEMWQKP-AWEZNQCLSA-N

> <PUBMED_CITATION>
21744790

$$$$