Ketcher 10211914372D 1   1.00000     0.00000     0

 23 22  0     0  0            999 V2000
   30.3955   -4.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5294   -5.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6635   -4.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7974   -5.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9313   -4.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3333   -8.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4672   -7.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4672   -6.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3333   -6.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3333   -5.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1994   -4.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0655   -5.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1994   -7.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0653   -8.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2616   -5.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1277   -4.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9936   -5.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7257   -5.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8597   -3.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8597   -4.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9314   -7.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7975   -8.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5917   -4.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5 12  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
  6 13  1  0     0  0
 13 14  1  0     0  0
  1 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 18 20  1  0     0  0
 20 19  2  0     0  0
 20 17  1  0     0  0
 14 21  1  0     0  0
 21 22  1  0     0  0
 18 23  1  0     0  0
M  END
> <ID>
CHEBI:144355

> <NAME>
cis-11,14-eicosadienoic acid methyl ester

> <DEFINITION>
A fatty acid methyl ester resulting from the formal condensation of the carboxy group of (11Z,14Z)-icosadienoic acid with methanol.

> <STAR>
3

> <SYNONYM>
methyl Z,Z 11,14-eicosadieneoate; methyl cis,cis-11,14-eicosadienoate; 11(Z),14(Z)-eicosadienoic acid methyl ester

> <IUPAC_NAME>
methyl (11Z,14Z)-icosa-11,14-dienoate

> <FORMULA>
C21H38O2

> <MASS>
322.533

> <MONOISOTOPIC_MASS>
322.28718

> <CHARGE>
0

> <SMILES>
C(CCCCC/C=C\C/C=C\CCCCC)CCCC(OC)=O

> <INCHI>
InChI=1S/C21H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h7-8,10-11H,3-6,9,12-20H2,1-2H3/b8-7-,11-10-

> <INCHIKEY>
GWJCFAOQCNNFAM-NQLNTKRDSA-N

> <CAS_REGISTRY_NUMBER>
61012-46-2

> <REAXYS_REGISTRY_NUMBER>
2506058

> <NIST_CHEMISTRY_WEBBOOK>
61012-46-2

> <PUBMED_CITATION>
28615065; 28651890

$$$$