138145981
  CDK     0105241541

 28 27  0  0  0  0  0  0  0  0999 V2000
    9.5094   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -4.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -2.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0654   -1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2404   -2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -3.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    4.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0 
  1 18  1  0  0  0  0 
  2 15  1  0  0  0  0 
  3 15  2  0  0  0  0 
  4 18  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 15  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 13 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
 16 20  1  0  0  0  0 
 17 21  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 22  1  0  0  0  0 
 20 23  1  0  0  0  0 
 21 24  1  0  0  0  0 
 22 25  1  0  0  0  0 
 23 26  2  0  0  0  0 
 25 28  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  CHG  1   5   1
M  END
> <ID>
CHEBI:228644

> <NAME>
CAR 16:2

> <STAR>
2

> <IUPAC_NAME>
[3-carboxy-2-[(4E,7Z)-hexadeca-4,7-dienoyl]oxypropyl]-trimethylazanium

> <FORMULA>
C23H42NO4

> <MASS>
396.591

> <MONOISOTOPIC_MASS>
396.31084

> <CHARGE>
1

> <SMILES>
O(C(C[N+](C)(C)C)CC(O)=O)C(=O)CC/C=C/C/C=C\CCCCCCCC

> <INCHI>
InChI=1S/C23H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h12-13,15-16,21H,5-11,14,17-20H2,1-4H3/p+1/b13-12-,16-15+

> <INCHIKEY>
DPIJSJWXUXNTJD-OFXORYEXSA-O

$$$$