Ketcher 06221513462D 1   1.00000     0.00000     0

 20 19  0     0  0            999 V2000
   12.7463   -4.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8795   -3.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8795   -4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0124   -4.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1454   -4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2783   -4.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4113   -4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5442   -4.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5441   -5.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9431   -9.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0760   -8.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0760   -7.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9431   -7.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9431   -6.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102   -5.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6772   -6.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7852   -8.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6521   -9.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5192   -8.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3863   -9.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0     0  0
  3  2  2  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 16  1  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 10 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
M  END
> <ID>
CHEBI:86136

> <NAME>
(5Z,9Z,12Z)-octadecatrienoic acid

> <DEFINITION>
An octadecatrienoic acid having three double bonds located at positions 5, 9 and 12 (the all-cis-isomer).

> <STAR>
3

> <SYNONYM>
Pinolenic acid; cis,cis,cis-5,9,12-Octadecatrienoic acid; C18:3n-6,9,13; all-cis-octadeca-5,9,12-trienoic acid; 5Z,9Z,12Z-octadecatrienoic acid

> <IUPAC_NAME>
(5Z,9Z,12Z)-octadeca-5,9,12-trienoic acid

> <FORMULA>
C18H30O2

> <MASS>
278.42960

> <MONOISOTOPIC_MASS>
278.22458

> <CHARGE>
0

> <SMILES>
CCCCC\C=C/C\C=C/CC\C=C/CCCC(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/h6-7,9-10,13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/b7-6-,10-9-,14-13-

> <INCHIKEY>
HXQHFNIKBKZGRP-URPRIDOGSA-N

> <CAS_REGISTRY_NUMBER>
16833-54-8

> <REAXYS_REGISTRY_NUMBER>
1912698

> <CHEMIDPLUS>
16833-54-8

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01030344

> <METACYC_ACCESSION>
CPD-14869

> <WIKIPEDIA_ACCESSION>
Pinolenic_acid

> <PUBMED_CITATION>
21953622; 22309126; 22753389; 23988007; 25213948; 25306361; 25916176

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