
 11-deoxy-PGE2

 56 56  0  0  0  0  0  0  0  0999 V2000
    8.9285   -2.7175    5.1087 C   0  0  0  0  0
    9.2223   -1.6939    4.0238 C   0  0  0  0  0
    7.9459   -0.9996    3.5505 C   0  0  0  0  0
    8.2374   -0.0088    2.4213 C   0  0  0  0  0
    6.9510    0.6565    1.9271 C   0  0  0  0  0
    7.1620    1.6406    0.7671 C   0  0  0  0  0
    7.7207    0.9766   -0.4673 C   0  0  0  0  0
    7.0430    0.6299   -1.5753 C   0  0  0  0  0
    7.5960   -0.0380   -2.8105 C   0  0  0  0  0
    9.1233   -0.1470   -2.9205 C   0  0  0  0  0
    9.3412   -1.0925   -4.0931 C   0  0  0  0  0
    8.1463   -2.0047   -3.9819 C   0  0  0  0  0
    8.0286   -3.0267   -4.6467 O   0  0  0  0  0
    7.1334   -1.5051   -2.9633 C   0  0  0  0  0
    5.6832   -1.6408   -3.4287 C   0  0  0  0  0
    5.1865   -3.0565   -3.3154 C   0  0  0  0  0
    4.3573   -3.4940   -2.3548 C   0  0  0  0  0
    3.8936   -4.9194   -2.2527 C   0  0  0  0  0
    4.5846   -5.6403   -1.0957 C   0  0  0  0  0
    4.1452   -7.0963   -1.0102 C   0  0  0  0  0
    4.8840   -7.8034    0.0887 C   0  0  0  0  0
    5.9543   -8.3793   -0.0133 O   0  0  0  0  0
    4.2585   -7.7152    1.2770 O   0  0  0  0  0
    5.9196    2.2714    0.4689 O   0  0  0  0  0
    9.8551   -3.1991    5.4363 H   0  0  0  0  0
    8.2537   -3.4965    4.7394 H   0  0  0  0  0
    8.4638   -2.2446    5.9796 H   0  0  0  0  0
    9.7086   -2.1969    3.1799 H   0  0  0  0  0
    9.9290   -0.9501    4.4096 H   0  0  0  0  0
    7.4772   -0.4743    4.3914 H   0  0  0  0  0
    7.2291   -1.7522    3.1994 H   0  0  0  0  0
    8.7268   -0.5448    1.6003 H   0  0  0  0  0
    8.9373    0.7592    2.7720 H   0  0  0  0  0
    6.4725    1.1909    2.7586 H   0  0  0  0  0
    6.2298   -0.1149    1.6244 H   0  0  0  0  0
    7.8498    2.4363    1.0744 H   0  0  0  0  0
    8.7876    0.7761   -0.4076 H   0  0  0  0  0
    5.9783    0.8542   -1.6224 H   0  0  0  0  0
    7.2435    0.5467   -3.6733 H   0  0  0  0  0
    9.5603   -0.5903   -2.0170 H   0  0  0  0  0
    9.6016    0.8232   -3.0882 H   0  0  0  0  0
    9.2974   -0.5627   -5.0487 H   0  0  0  0  0
   10.2757   -1.6496   -3.9980 H   0  0  0  0  0
    7.3051   -2.0536   -2.0271 H   0  0  0  0  0
    5.5806   -1.3220   -4.4733 H   0  0  0  0  0
    5.0341   -0.9839   -2.8379 H   0  0  0  0  0
    5.5534   -3.7548   -4.0680 H   0  0  0  0  0
    3.9959   -2.8070   -1.5928 H   0  0  0  0  0
    4.0866   -5.4542   -3.1908 H   0  0  0  0  0
    2.8069   -4.9248   -2.1060 H   0  0  0  0  0
    4.3638   -5.1309   -0.1488 H   0  0  0  0  0
    5.6741   -5.5942   -1.2244 H   0  0  0  0  0
    4.3476   -7.6275   -1.9475 H   0  0  0  0  0
    3.0669   -7.1778   -0.8307 H   0  0  0  0  0
    4.8525   -8.1966    1.8911 H   0  0  0  0  0
    5.2466    1.5740    0.4081 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  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6 24  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  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
M  END

>  <Chemical Name>
11-deoxy-PGE2

>  <PubChem CID>
5283062

>  <Formula>
C20H32O4

>  <Molecular Weight>
336.472000

>  <IUPAC Name>
(Z)-7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid

>  <XlogP>
3.800

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCC(C=CC1CCC(=O)C1CC=CCCCC(=O)O)O

>  <Isomeric SMILES>
CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1C/C=C\CCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,16-18,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1

>  <InChI Key>
CTHZICXYLKQMKI-FOSBLDSVSA-N

