
 Docosahexaenoic acid

 56 55  0  0  0  0  0  0  0  0999 V2000
   11.0091    5.1213    7.6222 C   0  0  0  0  0
   11.8679    3.8936    7.3641 C   0  0  0  0  0
   11.1699    2.9195    6.4606 C   0  0  0  0  0
   11.4741    2.7659    5.1621 C   0  0  0  0  0
   10.7890    1.8083    4.2326 C   0  0  0  0  0
    9.8754    2.5395    3.2936 C   0  0  0  0  0
   10.1824    2.8361    2.0202 C   0  0  0  0  0
    9.2815    3.5904    1.0875 C   0  0  0  0  0
    9.7348    5.0133    0.9434 C   0  0  0  0  0
   10.3791    5.4986   -0.1304 C   0  0  0  0  0
   10.8438    6.9190   -0.2633 C   0  0  0  0  0
   12.3283    7.0166   -0.0686 C   0  0  0  0  0
   13.2079    7.2397   -1.0586 C   0  0  0  0  0
   14.6936    7.3267   -0.8660 C   0  0  0  0  0
   15.3709    6.0954   -1.3911 C   0  0  0  0  0
   16.0478    6.0410   -2.5499 C   0  0  0  0  0
   16.6915    4.7986   -3.0915 C   0  0  0  0  0
   15.8160    4.1638   -4.1313 C   0  0  0  0  0
   16.0577    4.1828   -5.4515 C   0  0  0  0  0
   15.1403    3.5576   -6.4635 C   0  0  0  0  0
   14.3528    4.6173   -7.2199 C   0  0  0  0  0
   13.4130    3.9613   -8.1841 C   0  0  0  0  0
   13.6722    3.6250   -9.3284 O   0  0  0  0  0
   12.2021    3.7151   -7.6518 O   0  0  0  0  0
   11.5234    5.8062    8.3038 H   0  0  0  0  0
   10.0492    4.8493    8.0736 H   0  0  0  0  0
   10.8066    5.6620    6.6911 H   0  0  0  0  0
   12.0952    3.3945    8.3130 H   0  0  0  0  0
   12.8274    4.2056    6.9350 H   0  0  0  0  0
   10.3737    2.3254    6.9044 H   0  0  0  0  0
   12.2607    3.3747    4.7195 H   0  0  0  0  0
   10.2043    1.0653    4.7879 H   0  0  0  0  0
   11.5525    1.2468    3.6806 H   0  0  0  0  0
    8.9193    2.8561    3.7055 H   0  0  0  0  0
   11.1495    2.5421    1.6168 H   0  0  0  0  0
    8.2462    3.5857    1.4489 H   0  0  0  0  0
    9.2696    3.0785    0.1178 H   0  0  0  0  0
    9.5275    5.6678    1.7880 H   0  0  0  0  0
   10.6057    4.8403   -0.9667 H   0  0  0  0  0
   10.3501    7.5661    0.4716 H   0  0  0  0  0
   10.5479    7.2946   -1.2502 H   0  0  0  0  0
   12.6863    6.8825    0.9504 H   0  0  0  0  0
   12.8507    7.3563   -2.0800 H   0  0  0  0  0
   14.9499    7.4450    0.1935 H   0  0  0  0  0
   15.0616    8.2264   -1.3735 H   0  0  0  0  0
   15.2689    5.1979   -0.7839 H   0  0  0  0  0
   16.1275    6.9315   -3.1699 H   0  0  0  0  0
   16.8753    4.0704   -2.2924 H   0  0  0  0  0
   17.6741    5.0585   -3.5026 H   0  0  0  0  0
   14.9176    3.6757   -3.7563 H   0  0  0  0  0
   16.9467    4.6806   -5.8337 H   0  0  0  0  0
   14.4512    2.8548   -5.9777 H   0  0  0  0  0
   15.7390    2.9593   -7.1613 H   0  0  0  0  0
   15.0146    5.2838   -7.7853 H   0  0  0  0  0
   13.7771    5.2560   -6.5387 H   0  0  0  0  0
   11.7063    3.2743   -8.3733 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 16  2  0  0  0
 15 46  1  0  0  0
 16 17  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 19  2  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 20 53  1  0  0  0
 21 22  1  0  0  0
 21 54  1  0  0  0
 21 55  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 56  1  0  0  0
M  END

>  <Chemical Name>
Docosahexaenoic acid

>  <PubChem CID>
445580

>  <Formula>
C22H32O2

>  <Molecular Weight>
328.496000

>  <IUPAC Name>
(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

>  <InChI Key>
MBMBGCFOFBJSGT-KUBAVDMBSA-N

