88490793
  CDK     0701212310

 30 29  0  0  0  0  0  0  0  0999 V2000
   13.7963    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5108    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9398    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2253    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5108    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6542   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3523    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5108   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0 
  1 23  1  0  0  0  0 
  2 21  1  0  0  0  0 
  3 21  2  0  0  0  0 
  4 23  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7 11  1  0  0  0  0 
 11 21  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 19 22  1  0  0  0  0 
 20 24  1  0  0  0  0 
 22 25  1  0  0  0  0 
 23 26  1  0  0  0  0 
 25 27  2  3  0  0  0 
 26 28  2  3  0  0  0 
 27 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 29 30  2  3  0  0  0 
M  CHG  1   2  -1
M  CHG  1   5   1
M  END
> <ID>
CHEBI:176718

> <NAME>
octadecatrienoylcarnitine

> <STAR>
2

> <IUPAC_NAME>
3-octadeca-2,4,6-trienoyloxy-4-(trimethylazaniumyl)butanoate

> <FORMULA>
C25H43NO4

> <MASS>
421.622

> <MONOISOTOPIC_MASS>
421.31921

> <CHARGE>
0

> <SMILES>
O(C(C[N+](C)(C)C)CC([O-])=O)C(=O)C=CC=CC=CCCCCCCCCCCC

> <INCHI>
InChI=1S/C25H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h15-20,23H,5-14,21-22H2,1-4H3

> <INCHIKEY>
CVNKAUPYXPTRFL-UHFFFAOYSA-N

$$$$