Marvin  05270717362D          

 20 19  0  0  0  0            999 V2000
   -0.9442   -1.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6587   -2.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298   -2.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732   -1.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847   -1.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876   -2.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992   -2.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876   -2.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137   -1.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021   -3.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6281   -2.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021   -4.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426   -1.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5165   -4.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426   -0.7786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570   -2.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5165   -5.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2310   -5.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2310   -6.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9454   -6.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  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 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <ID>
CHEBI:10275

> <NAME>
(9Z,11E,13E)-octadeca-9,11,13-trienoic acid

> <DEFINITION>
A conjugated linolenic acid having three fully-conjugated double bonds at positions 9, 11 and 13, in cis, trans and trans configurations, respectively.

> <STAR>
3

> <SYNONYM>
elaeostearic acid; ELA; c9,t11,t13-linolenic acid; c9,t11,t13-CLnA; alpha-ESA; alpha-Eleostearic acid; alpha-Eleostearic acid; alpha-eleostearic acid; alpha-ELA; 9cis,11trans,13trans-octadecatrienoic acid; 9c11t13t-18:3; 9c,11t,13t-CLnA; 9-cis,11-trans,13-trans-octadecatrienoic acid; (Z,E,E)-octadeca-9,11,13-trienoic acid; (9Z,11E,13E)-Octadecatrienoic acid; (9Z,11E,13E)-9,11,13-Octadecatrienoic acid

> <IUPAC_NAME>
(9Z,11E,13E)-octadeca-9,11,13-trienoic acid

> <FORMULA>
C18H30O2

> <MASS>
278.42960

> <MONOISOTOPIC_MASS>
278.22458

> <CHARGE>
0

> <SMILES>
CCCC\C=C\C=C\C=C/CCCCCCCC(O)=O

> <INCHI>
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7+,10-9-

> <INCHIKEY>
CUXYLFPMQMFGPL-WPOADVJFSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1726551

> <CAS_REGISTRY_NUMBER>
506-23-0

> <REAXYS_REGISTRY_NUMBER>
1726551

> <KEGG_COMPOUND_ACCESSION>
C08315

> <KNAPSACK_ACCESSION>
C00001216

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01030147

> <PUBMED_CITATION>
12396127

$$$$