Mrv0541 05081417192D          

 20 19  0  0  0  0            999 V2000
    3.6292   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9147   -1.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437   -1.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0580   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4859   -1.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7725   -1.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4859   -2.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4870   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003   -2.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2015   -1.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003   -3.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9159   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9148   -3.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9159   -0.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6303   -1.2428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292   -3.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437   -3.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0581   -3.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7725   -3.7177    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:8638

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

> <DEFINITION>
A 9,11,13-octadecatrienoic acid having its double bonds in cis, trans and cis configurations, respectively. It has been isolated from  pomegranate (Punica granatum).

> <STAR>
3

> <SYNONYM>
Trichosanic acid; trichosanic acid; Punicic acid; Octadeca-9c,11t,13c-triensaeure; octadeca-9c,11t,13c-trienoic acid; cis-9,trans-11,cis-13-Octadecatrienoic acid; C18:3 n-5 cis, 7 trans, 9 cis; 9cis,11trans,13cis-octadecatrienoic acid; 9c,11t,13c-linolenic acid; 9c,11t,13c-18:3; 9-cis,11-trans,13-cis-octadecatrienoic acid; (Z,E,Z)-octadeca-9,11,13-trienoic acid

> <IUPAC_NAME>
(9Z,11E,13Z)-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-BGDVVUGTSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1726550

> <CAS_REGISTRY_NUMBER>
544-72-9

> <REAXYS_REGISTRY_NUMBER>
1726550

> <CHEMIDPLUS>
544-72-9

> <KEGG_COMPOUND_ACCESSION>
C08364

> <KNAPSACK_ACCESSION>
C00001236

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01030146

> <WIKIPEDIA_ACCESSION>
Punicic_acid

> <PUBMED_CITATION>
15533261; 15744587; 19649246

$$$$