CDK     1018121543

 22 23  0  0  0  0  0  0  0  0999 V2000
   -2.3747  -10.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8705  -10.0613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6496  -11.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580  -11.4070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6538  -10.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3703  -11.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4579   -9.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997  -12.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4455   -9.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3703  -12.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3703   -9.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0827  -10.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0827  -11.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454   -8.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915  -12.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6206   -9.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -7.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8749   -7.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500   -7.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1999   -8.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -8.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206   -7.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  2  1  0  0  0  0 
  6  3  2  0  0  0  0 
  2  7  1  1  0  0  0 
  4  8  1  1  0  0  0 
  9  2  1  0  0  0  0 
 10  6  1  0  0  0  0 
 11  5  2  0  0  0  0 
 12 11  1  0  0  0  0 
 13  6  1  0  0  0  0 
 14  7  1  0  0  0  0 
 15  8  1  0  0  0  0 
 16  9  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 21  1  0  0  0  0 
 20 16  1  0  0  0  0 
 21 20  1  0  0  0  0 
 22 17  1  0  0  0  0 
  3  5  1  0  0  0  0 
 13 12  2  0  0  0  0 
M  END
> <ID>
CHEBI:69302

> <NAME>
Paecilocin C, (rel)-

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

> <STAR>
2

> <SYNONYM>
rel-(1S,3R)-1,3-dimethoxy-1-octyl-3H-2-benzofuran-4-ol

> <FORMULA>
C18H28O4

> <MASS>
308.41250

> <MONOISOTOPIC_MASS>
308.19876

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C18H28O4/c1-4-5-6-7-8-9-13-18(21-3)14-11-10-12-15(19)16(14)17(20-2)22-18/h10-12,17,19H,4-9,13H2,1-3H3/t17-,18+/m1/s1

> <INCHIKEY>
VKMFJAVAGSMZBP-MSOLQXFVSA-N

> <PUBMED_CITATION>
21744790

$$$$