
 linolenic acid

 50 49  0  0  0  0  0  0  0  0999 V2000
    3.6353    7.3844    3.4207 C   0  0  0  0  0
    4.0050    6.3465    4.4682 C   0  0  0  0  0
    4.3795    5.0391    3.8330 C   0  0  0  0  0
    5.6459    4.6089    3.7169 C   0  0  0  0  0
    6.0538    3.3150    3.0754 C   0  0  0  0  0
    6.6434    3.5595    1.7176 C   0  0  0  0  0
    7.9614    3.5996    1.4610 C   0  0  0  0  0
    8.5470    3.8945    0.1110 C   0  0  0  0  0
    8.9701    5.3314    0.0229 C   0  0  0  0  0
   10.2432    5.7560   -0.0089 C   0  0  0  0  0
   10.6266    7.2076   -0.0641 C   0  0  0  0  0
   11.2040    7.6696    1.2746 C   0  0  0  0  0
   11.5393    9.1620    1.2554 C   0  0  0  0  0
   12.0755    9.6231    2.6119 C   0  0  0  0  0
   12.3830   11.1211    2.6135 C   0  0  0  0  0
   12.9093   11.5752    3.9752 C   0  0  0  0  0
   13.2052   13.0692    3.9879 C   0  0  0  0  0
   13.7116   13.4909    5.3364 C   0  0  0  0  0
   13.0312   13.8369    6.2871 O   0  0  0  0  0
   15.0510   13.4126    5.4389 O   0  0  0  0  0
    3.3406    8.3216    3.9037 H   0  0  0  0  0
    2.7993    7.0450    2.7996 H   0  0  0  0  0
    4.4841    7.5981    2.7615 H   0  0  0  0  0
    3.1564    6.1818    5.1415 H   0  0  0  0  0
    4.8261    6.7306    5.0847 H   0  0  0  0  0
    3.5636    4.4326    3.4455 H   0  0  0  0  0
    6.4591    5.2287    4.0907 H   0  0  0  0  0
    5.1992    2.6356    2.9736 H   0  0  0  0  0
    6.7722    2.8079    3.7307 H   0  0  0  0  0
    5.9328    3.7445    0.9145 H   0  0  0  0  0
    8.6731    3.4465    2.2697 H   0  0  0  0  0
    7.8197    3.6919   -0.6844 H   0  0  0  0  0
    9.3919    3.2181   -0.0642 H   0  0  0  0  0
    8.1616    6.0605    0.0035 H   0  0  0  0  0
   11.0570    5.0348    0.0243 H   0  0  0  0  0
    9.7583    7.8248   -0.3256 H   0  0  0  0  0
   11.3646    7.3476   -0.8628 H   0  0  0  0  0
   12.1076    7.0927    1.5092 H   0  0  0  0  0
   10.4809    7.4711    2.0762 H   0  0  0  0  0
   10.6404    9.7373    1.0024 H   0  0  0  0  0
   12.2834    9.3632    0.4753 H   0  0  0  0  0
   12.9842    9.0601    2.8577 H   0  0  0  0  0
   11.3372    9.4010    3.3922 H   0  0  0  0  0
   11.4745   11.6829    2.3650 H   0  0  0  0  0
   13.1252   11.3455    1.8381 H   0  0  0  0  0
   13.8192   11.0156    4.2260 H   0  0  0  0  0
   12.1738   11.3393    4.7547 H   0  0  0  0  0
   12.3049   13.6535    3.7668 H   0  0  0  0  0
   13.9466   13.3359    3.2261 H   0  0  0  0  0
   15.2356   13.6871    6.3614 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  2  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 50  1  0  0  0
M  END

>  <Chemical Name>
linolenic acid

>  <PubChem CID>
5280934

>  <Formula>
C18H30O2

>  <Molecular Weight>
278.436000

>  <IUPAC Name>
(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid

>  <XlogP>
5.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCC=CCC=CCC=CCCCCCCCC(=O)O

>  <Isomeric SMILES>
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-

>  <InChI Key>
DTOSIQBPPRVQHS-PDBXOOCHSA-N

