
 8-iso PROSTAGLANDIN E2

 57 57  0  0  0  0  0  0  0  0999 V2000
    9.9839   -2.0889    5.0983 C   0  0  0  0  0
    9.9788   -1.0797    3.9612 C   0  0  0  0  0
    8.5545   -0.7073    3.5519 C   0  0  0  0  0
    8.5495    0.2816    2.3840 C   0  0  0  0  0
    7.1191    0.6351    1.9720 C   0  0  0  0  0
    7.0359    1.6061    0.7861 C   0  0  0  0  0
    7.6440    1.0468   -0.4768 C   0  0  0  0  0
    6.9959    0.3554   -1.4314 C   0  0  0  0  0
    7.5756   -0.1976   -2.7157 C   0  0  0  0  0
    9.1091   -0.3505   -2.8117 C   0  0  0  0  0
    9.3152   -1.1039   -4.1209 C   0  0  0  0  0
    8.0853   -1.9786   -4.1574 C   0  0  0  0  0
    7.9184   -2.8548   -4.9983 O   0  0  0  0  0
    7.0831   -1.6206   -3.0677 C   0  0  0  0  0
    5.6342   -1.6740   -3.5575 C   0  0  0  0  0
    5.1069   -3.0832   -3.5449 C   0  0  0  0  0
    4.2822   -3.5700   -2.6044 C   0  0  0  0  0
    3.8087   -4.9950   -2.5791 C   0  0  0  0  0
    4.5361   -5.7900   -1.4947 C   0  0  0  0  0
    4.0824   -7.2436   -1.4747 C   0  0  0  0  0
    4.8558   -8.0215   -0.4499 C   0  0  0  0  0
    5.9095   -8.6068   -0.6300 O   0  0  0  0  0
    4.2827   -7.9923    0.7679 O   0  0  0  0  0
    9.6471   -1.1651   -1.7685 O   0  0  0  0  0
    5.6730    1.9483    0.5528 O   0  0  0  0  0
   11.0118   -2.3377    5.3799 H   0  0  0  0  0
    9.4795   -3.0146    4.8028 H   0  0  0  0  0
    9.4765   -1.6881    5.9815 H   0  0  0  0  0
   10.5151   -1.5029    3.1039 H   0  0  0  0  0
   10.5230   -0.1809    4.2735 H   0  0  0  0  0
    8.0273   -0.2697    4.4083 H   0  0  0  0  0
    8.0076   -1.6141    3.2651 H   0  0  0  0  0
    9.0886   -0.1628    1.5396 H   0  0  0  0  0
    9.0858    1.1947    2.6684 H   0  0  0  0  0
    6.5897    1.0778    2.8260 H   0  0  0  0  0
    6.5665   -0.2837    1.7326 H   0  0  0  0  0
    7.5507    2.5411    1.0339 H   0  0  0  0  0
    8.7033    1.2678   -0.5879 H   0  0  0  0  0
    5.9262    0.1993   -1.3041 H   0  0  0  0  0
    7.2540    0.4869   -3.5157 H   0  0  0  0  0
    9.6368    0.6082   -2.8107 H   0  0  0  0  0
    9.2854   -0.4296   -4.9813 H   0  0  0  0  0
   10.2181   -1.7193   -4.1232 H   0  0  0  0  0
    7.2436   -2.2993   -2.2195 H   0  0  0  0  0
    5.5507   -1.2800   -4.5779 H   0  0  0  0  0
    4.9913   -1.0462   -2.9309 H   0  0  0  0  0
    5.4599   -3.7349   -4.3445 H   0  0  0  0  0
    3.9408   -2.9289   -1.7947 H   0  0  0  0  0
    3.9646   -5.4698   -3.5556 H   0  0  0  0  0
    2.7279   -5.0030   -2.3940 H   0  0  0  0  0
    4.3608   -5.3341   -0.5115 H   0  0  0  0  0
    5.6202   -5.7476   -1.6650 H   0  0  0  0  0
    4.2400   -7.7213   -2.4485 H   0  0  0  0  0
    3.0116   -7.3240   -1.2557 H   0  0  0  0  0
    4.8933   -8.5180    1.3265 H   0  0  0  0  0
    9.3385   -0.8215   -0.9134 H   0  0  0  0  0
    5.1444    1.1379    0.6338 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6 25  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 24  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 55  1  0  0  0
 24 56  1  0  0  0
 25 57  1  0  0  0
M  END

>  <Chemical Name>
8-iso PROSTAGLANDIN E2

>  <PubChem CID>
158

>  <Formula>
C20H32O5

>  <Molecular Weight>
352.471000

>  <IUPAC Name>
7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid

>  <XlogP>
2.800

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O

>  <Isomeric SMILES>
CCCCCC(C=CC1C(CC(=O)C1CC=CCCCC(=O)O)O)O

>  <InChI Std. ID>
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)

>  <InChI Key>
XEYBRNLFEZDVAW-UHFFFAOYSA-N

