
 arachidonic acid

 54 53  0  0  0  0  0  0  0  0999 V2000
    3.1098    6.4306    6.0709 C   0  0  0  0  0
    3.8116    6.4274    4.7226 C   0  0  0  0  0
    4.4427    5.0681    4.4219 C   0  0  0  0  0
    5.1591    5.0778    3.0705 C   0  0  0  0  0
    5.8341    3.7352    2.7865 C   0  0  0  0  0
    6.5668    3.7707    1.4759 C   0  0  0  0  0
    7.9031    3.8579    1.3799 C   0  0  0  0  0
    8.6634    3.9235    0.0887 C   0  0  0  0  0
    9.1830    5.3110   -0.1506 C   0  0  0  0  0
   10.4629    5.6796    0.0230 C   0  0  0  0  0
   10.9794    7.0706   -0.1999 C   0  0  0  0  0
   11.2749    7.7477    1.1064 C   0  0  0  0  0
   12.5121    7.9683    1.5805 C   0  0  0  0  0
   12.8084    8.6244    2.8972 C   0  0  0  0  0
   13.1989    7.6002    3.9216 C   0  0  0  0  0
   14.4491    7.4071    4.3711 C   0  0  0  0  0
   14.8095    6.3520    5.3768 C   0  0  0  0  0
   15.5182    5.1765    4.7053 C   0  0  0  0  0
   15.8583    4.0865    5.7127 C   0  0  0  0  0
   16.4882    2.9137    5.0211 C   0  0  0  0  0
   15.9029    1.9594    4.5382 O   0  0  0  0  0
   17.8277    3.0191    4.9323 O   0  0  0  0  0
    2.6678    7.4128    6.2654 H   0  0  0  0  0
    3.8134    6.2089    6.8797 H   0  0  0  0  0
    2.3085    5.6855    6.0979 H   0  0  0  0  0
    4.5842    7.2053    4.7190 H   0  0  0  0  0
    3.0892    6.6844    3.9391 H   0  0  0  0  0
    3.6676    4.2921    4.4217 H   0  0  0  0  0
    5.1563    4.8126    5.2147 H   0  0  0  0  0
    5.9116    5.8771    3.0644 H   0  0  0  0  0
    4.4401    5.3098    2.2748 H   0  0  0  0  0
    5.0856    2.9349    2.7499 H   0  0  0  0  0
    6.5216    3.4852    3.6040 H   0  0  0  0  0
    5.9588    3.7406    0.5743 H   0  0  0  0  0
    8.5049    3.9040    2.2862 H   0  0  0  0  0
    8.0313    3.6323   -0.7588 H   0  0  0  0  0
    9.4830    3.1955    0.1253 H   0  0  0  0  0
    8.4484    6.0479   -0.4681 H   0  0  0  0  0
   11.1935    4.9463    0.3603 H   0  0  0  0  0
   10.2535    7.6780   -0.7536 H   0  0  0  0  0
   11.8768    7.0153   -0.8277 H   0  0  0  0  0
   10.4105    8.0533    1.6931 H   0  0  0  0  0
   13.3756    7.6427    1.0037 H   0  0  0  0  0
   11.9371    9.1782    3.2669 H   0  0  0  0  0
   13.6043    9.3644    2.7522 H   0  0  0  0  0
   12.3909    6.9721    4.2928 H   0  0  0  0  0
   15.2628    8.0210    3.9907 H   0  0  0  0  0
   13.9122    5.9954    5.8975 H   0  0  0  0  0
   15.4578    6.7999    6.1393 H   0  0  0  0  0
   16.4353    5.5222    4.2103 H   0  0  0  0  0
   14.8805    4.7582    3.9151 H   0  0  0  0  0
   14.9594    3.7290    6.2287 H   0  0  0  0  0
   16.5379    4.4574    6.4883 H   0  0  0  0  0
   18.0965    2.2117    4.4456 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 30  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  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 54  1  0  0  0
M  END

>  <Chemical Name>
arachidonic acid

>  <PubChem CID>
444899

>  <Formula>
C20H32O2

>  <Molecular Weight>
304.474000

>  <IUPAC Name>
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCCCC=CCC=CCC=CCC=CCCCC(=O)O

>  <Isomeric SMILES>
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-

>  <InChI Key>
YZXBAPSDXZZRGB-DOFZRALJSA-N

