131841355
  CDK     0425242201

 28 27  0  0  0  0  0  0  0  0999 V2000
    3.7935   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.5063    0.0000 N   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
    8.7949   -1.8563    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
    9.5094   -1.4438    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
   10.2239   -1.8563    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
   13.0818    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818   -0.2063    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
   10.9383   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5108    2.2688    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
    5.2224   -1.4438    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
   14.5108    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2253    3.5063    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
    3.0790   -1.8563    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
    1.6500   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0 
  1 24  1  0  0  0  0 
  2 23  2  0  0  0  0 
  3 27  3  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  8 14  1  0  0  0  0 
  9 15  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 12 17  1  0  0  0  0 
 13 16  1  0  0  0  0 
 14 19  1  0  0  0  0 
 15 18  1  0  0  0  0 
 16 20  1  0  0  0  0 
 17 21  1  0  0  0  0 
 18 20  2  0  0  0  0 
 19 23  1  0  0  0  0 
 21 22  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 27  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 28  2  0  0  0  0 
M  END
> <ID>
CHEBI:230694

> <NAME>
type iv cyanolipid 20:1(11z) ester

> <STAR>
2

> <IUPAC_NAME>
(1-cyano-2-methylprop-2-enyl) (Z)-icos-11-enoate

> <FORMULA>
C25H43NO2

> <MASS>
389.624

> <MONOISOTOPIC_MASS>
389.32938

> <CHARGE>
0

> <SMILES>
O(C(=O)CCCCCCCCC/C=C\CCCCCCCC)C(C(C)=C)C#N

> <INCHI>
InChI=1S/C25H43NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)28-24(22-26)23(2)3/h11-12,24H,2,4-10,13-21H2,1,3H3/b12-11-

> <INCHIKEY>
WTSCSJXEKFTXGX-QXMHVHEDSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA07030009

$$$$