Mrv0541 02201509322D          

 22 21  0  0  0  0            999 V2000
   -0.3834   -1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3312   -1.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3327   -1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6182   -1.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037   -1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892   -1.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747   -1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602   -1.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458   -1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3327   -0.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472   -1.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3834   -0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311   -0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311    0.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456    0.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746    0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891    0.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036    0.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6181    0.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7617   -1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -1.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  2  0  0  0  0
  2  1  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  2  1  0  0  0  0
  8  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <ID>
CHEBI:31572

> <NAME>
ethyl linoleate

> <DEFINITION>
A long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of linoleic acid with the hydroxy group of ethanol.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:84944

> <SYNONYM>
Linoleic acid ethyl ester; Ethyl cis,cis-9,12-octadecadienoate; ethyl (Z,Z)-9,12-octadecadienoate; ethyl (9Z,12Z)-octadecadienoate; 9,12-Octadecadienoic acid ethyl ester

> <IUPAC_NAME>
ethyl (9Z,12Z)-octadeca-9,12-dienoate

> <FORMULA>
C20H36O2

> <MASS>
308.49860

> <MONOISOTOPIC_MASS>
308.27153

> <CHARGE>
0

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC

> <INCHI>
InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8-,12-11-

> <INCHIKEY>
FMMOOAYVCKXGMF-MURFETPASA-N

> <CAS_REGISTRY_NUMBER>
544-35-4

> <REAXYS_REGISTRY_NUMBER>
1727827

> <CHEMIDPLUS>
544-35-4

> <KEGG_DRUG_ACCESSION>
D01590

> <KNAPSACK_ACCESSION>
C00030223

> <NIST_CHEMISTRY_WEBBOOK>
544-35-4

> <PUBMED_CITATION>
23627892; 24508058; 24689699

$$$$