Marvin  05270717572D          

 20 19  0  0  0  0            999 V2000
    5.0013   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  0  0  0  0
 19 18  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <ID>
CHEBI:38384

> <NAME>
all-trans-octadeca-9,11,13-trienoic acid

> <DEFINITION>
The all-trans isomer of 9,11,13-octadecatrienoic acid.

> <STAR>
3

> <SYNONYM>
t9,t11,t13-linolenic acid; t9,t11,t13-conjugated linolenic acid; t9,t11,t13-CLnA; t9,t11,t13-CLN; Octadeca-9t,11t,13t-triensaeure; octadeca-9t,11t,13t-trienoic acid; C18:3, n-5,7,9 all-trans; beta-eleostearic acid; 9trans,11trans,13trans-octadecatrienoic acid; 9t,11t,13t-linolenic acid; 9t,11t,13t-conjugated linolenic acid; 9t,11t,13t-CLnA; 9t,11t,13t-CLN; 9-trans,11-trans,13-trans-octadecatrienoic acid; (E,E,E)-octadeca-9,11,13-trienoic acid; (E,E,E)-9,11,13-octadecatrienoic acid; (9E,11E,13E)-9,11,13-octadecatrienoic acid

> <IUPAC_NAME>
(9E,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-SUTYWZMXSA-N

> <CAS_REGISTRY_NUMBER>
544-73-0

> <REAXYS_REGISTRY_NUMBER>
1726552

> <CHEMIDPLUS>
544-73-0

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01030148

> <PUBMED_CITATION>
16827117

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