35027983
  CDK     0411221632

 27 27  0  0  0  0  0  0  0  0999 V2000
    7.8089    2.0073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634   -2.8323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.8323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2214    1.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3964    2.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.5948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760   -2.1178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -2.1178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4905   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2050   -2.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9194   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6339   -2.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3484   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0 
  1  5  2  0  0  0  0 
  1  6  1  0  0  0  0 
  1 27  1  0  0  0  0 
  2  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  3 26  2  0  0  0  0 
  6 26  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  1  0  0  0 
  8 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 10 13  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 14  1  0  0  0  0 
 13 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 24  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 22 25  1  0  0  0  0 
 23 26  1  0  0  0  0 
 24 25  2  0  0  0  0 
M  END
> <ID>
CHEBI:191145

> <NAME>
N-(methylsulfonyl)-13-(3-pentyloxiranyl)-5z,8z,11z-tridecatrienamide

> <STAR>
2

> <IUPAC_NAME>
(5Z,8Z,11Z)-N-methylsulonyl-13-[(2S,3R)-3-pentyloxiran-2-yl]trideca-5,8,11-trienamide

> <FORMULA>
C21H35NO4S

> <MASS>
397.570

> <MONOISOTOPIC_MASS>
397.22868

> <CHARGE>
0

> <SMILES>
S(=O)(=O)(NC(=O)CCC/C=C\C/C=C\C/C=C\C[C@@H]1O[C@@H]1CCCCC)C

> <INCHI>
InChI=1S/C21H35NO4S/c1-3-4-13-16-19-20(26-19)17-14-11-9-7-5-6-8-10-12-15-18-21(23)22-27(2,24)25/h5,7-8,10-11,14,19-20H,3-4,6,9,12-13,15-18H2,1-2H3,(H,22,23)/b7-5-,10-8-,14-11-/t19-,20+/m1/s1

> <INCHIKEY>
UPGGGACSUDOHOT-AWVFLLPBSA-N

$$$$