
 Eicosapentaenoic acid

 52 51  0  0  0  0  0  0  0  0999 V2000
   12.7075    5.4448    7.3890 C   0  0  0  0  0
   13.5585    4.2380    7.0271 C   0  0  0  0  0
   12.7545    3.2028    6.2963 C   0  0  0  0  0
   12.8176    3.0198    4.9679 C   0  0  0  0  0
   12.0179    2.0034    4.2076 C   0  0  0  0  0
   10.8883    2.6595    3.4697 C   0  0  0  0  0
   10.9122    2.9559    2.1599 C   0  0  0  0  0
    9.7924    3.6354    1.4284 C   0  0  0  0  0
   10.1078    5.0839    1.1959 C   0  0  0  0  0
   10.4546    5.6019    0.0064 C   0  0  0  0  0
   10.7816    7.0485   -0.2225 C   0  0  0  0  0
   12.2583    7.2379   -0.4082 C   0  0  0  0  0
   12.8480    7.4622   -1.5939 C   0  0  0  0  0
   14.3285    7.6152   -1.7842 C   0  0  0  0  0
   14.9244    6.3455   -2.3168 C   0  0  0  0  0
   15.3515    6.1708   -3.5775 C   0  0  0  0  0
   15.9134    4.8739   -4.0848 C   0  0  0  0  0
   14.9093    4.1608   -4.9895 C   0  0  0  0  0
   15.4552    2.8258   -5.4786 C   0  0  0  0  0
   14.4264    2.1108   -6.3035 C   0  0  0  0  0
   13.5746    1.3430   -5.8891 O   0  0  0  0  0
   14.4912    2.4303   -7.6096 O   0  0  0  0  0
   13.3036    6.1751    7.9452 H   0  0  0  0  0
   11.8529    5.1587    8.0111 H   0  0  0  0  0
   12.3236    5.9389    6.4895 H   0  0  0  0  0
   13.9695    3.7879    7.9380 H   0  0  0  0  0
   14.4140    4.5647    6.4242 H   0  0  0  0  0
   12.0857    2.5895    6.8965 H   0  0  0  0  0
   13.4747    3.6488    4.3699 H   0  0  0  0  0
   11.6062    1.2399    4.8784 H   0  0  0  0  0
   12.6855    1.4752    3.5162 H   0  0  0  0  0
   10.0157    2.9201    4.0651 H   0  0  0  0  0
   11.7949    2.7186    1.5693 H   0  0  0  0  0
    8.8543    3.5661    1.9921 H   0  0  0  0  0
    9.6203    3.1099    0.4815 H   0  0  0  0  0
   10.0562    5.7300    2.0702 H   0  0  0  0  0
   10.5248    4.9521   -0.8640 H   0  0  0  0  0
   10.4505    7.6676    0.6198 H   0  0  0  0  0
   10.2249    7.4000   -1.0994 H   0  0  0  0  0
   12.8670    7.1601    0.4906 H   0  0  0  0  0
   12.2415    7.5144   -2.4959 H   0  0  0  0  0
   14.8233    7.8675   -0.8385 H   0  0  0  0  0
   14.5133    8.4567   -2.4622 H   0  0  0  0  0
   14.9815    5.5189   -1.6105 H   0  0  0  0  0
   15.2812    6.9885   -4.2918 H   0  0  0  0  0
   16.1870    4.2202   -3.2473 H   0  0  0  0  0
   16.8381    5.0828   -4.6355 H   0  0  0  0  0
   14.6598    4.7960   -5.8495 H   0  0  0  0  0
   13.9696    3.9945   -4.4461 H   0  0  0  0  0
   15.7236    2.1752   -4.6382 H   0  0  0  0  0
   16.3655    2.9606   -6.0736 H   0  0  0  0  0
   13.7599    1.9189   -8.0155 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  2  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 13 14  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  2  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 52  1  0  0  0
M  END

>  <Chemical Name>
Eicosapentaenoic acid

>  <PubChem CID>
446284

>  <Formula>
C20H30O2

>  <Molecular Weight>
302.458000

>  <IUPAC Name>
(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-

>  <InChI Key>
JAZBEHYOTPTENJ-JLNKQSITSA-N

