Ketcher 09031812012D 1   1.00000     0.00000     0

 14 13  0     0  0            999 V2000
   22.7116   -8.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8435   -7.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5728   -7.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9753   -8.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4339   -8.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5728   -6.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3020   -7.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1702   -8.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9753   -9.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8435   -9.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7116   -9.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5728   -9.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4339   -9.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3020   -9.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  1  3  1  0     0  0
  3  5  1  0     0  0
  3  6  2  0     0  0
  5  7  1  0     0  0
  7  8  1  0     0  0
  9  4  2  0     0  0
  2  4  1  0     0  0
 10  9  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
M  END
> <ID>
CHEBI:4896

> <NAME>
ethyl (2E,4Z)-deca-2,4-dienoate

> <DEFINITION>
A fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (2E,4E)-deca-2,4-dienoic acid with the hydroxy group of ethanol.

> <STAR>
3

> <SYNONYM>
WE(2:0/10:2(2E,4Z)); pear ester; Ethyl trans-2,cis-4-decadienoate; ethyl decadienoate; ethyl 2-trans-4-cis-decadienoate; Ethyl (2E,4Z)-decadienoate

> <IUPAC_NAME>
ethyl (2E,4Z)-deca-2,4-dienoate

> <FORMULA>
C12H20O2

> <MASS>
196.286

> <MONOISOTOPIC_MASS>
196.14633

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C12H20O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-11H,3-7H2,1-2H3/b9-8-,11-10+

> <INCHIKEY>
OPCRGEVPIBLWAY-QNRZBPGKSA-N

> <CAS_REGISTRY_NUMBER>
3025-30-7

> <REAXYS_REGISTRY_NUMBER>
1724176

> <KEGG_COMPOUND_ACCESSION>
C08486

> <KNAPSACK_ACCESSION>
C00001309

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA07010480

> <WIKIPEDIA_ACCESSION>
Ethyl_decadienoate

> <AGRICOLA_CITATION>
IND44731905; IND604788471

> <PUBMED_CITATION>
17992562; 18189264; 18284724; 21882697; 22507015; 22732619; 22807277; 23564293; 27018424; 27898001; 28158529

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