
 15-deoxy-PGD2

 54 54  0  0  0  0  0  0  0  0999 V2000
    0.4961    2.9969    1.7315 C   0  0  0  0  0
    1.7746    2.9648    0.9094 C   0  0  0  0  0
    3.0144    2.9854    1.8028 C   0  0  0  0  0
    4.2991    2.9755    0.9722 C   0  0  0  0  0
    5.5365    3.0342    1.8685 C   0  0  0  0  0
    6.7993    3.0717    1.0547 C   0  0  0  0  0
    7.5682    4.1648    0.9422 C   0  0  0  0  0
    8.7921    4.1891    0.1745 C   0  0  0  0  0
    9.5548    5.2769    0.0018 C   0  0  0  0  0
    9.3619    6.6993    0.4640 C   0  0  0  0  0
   10.1789    7.4976   -0.5732 C   0  0  0  0  0
   11.3541    6.6210   -1.0060 C   0  0  0  0  0
   10.8027    5.2388   -0.8151 C   0  0  0  0  0
   11.3168    4.2163   -1.2367 O   0  0  0  0  0
    9.3722    7.8225   -1.7109 O   0  0  0  0  0
    9.8688    6.8762    1.9067 C   0  0  0  0  0
    9.5682    8.2464    2.4489 C   0  0  0  0  0
    8.5136    8.5198    3.2331 C   0  0  0  0  0
    8.2021    9.8907    3.7612 C   0  0  0  0  0
    6.9881   10.4883    3.0506 C   0  0  0  0  0
    6.6754   11.8848    3.5715 C   0  0  0  0  0
    5.5301   12.4839    2.8091 C   0  0  0  0  0
    5.6111   13.1446    1.7875 O   0  0  0  0  0
    4.3331   12.1867    3.3467 O   0  0  0  0  0
   -0.3781    2.9818    1.0732 H   0  0  0  0  0
    0.4455    3.9040    2.3423 H   0  0  0  0  0
    0.4358    2.1302    2.3973 H   0  0  0  0  0
    1.7881    3.8280    0.2338 H   0  0  0  0  0
    1.7801    2.0638    0.2853 H   0  0  0  0  0
    3.0020    2.1162    2.4716 H   0  0  0  0  0
    2.9938    3.8807    2.4362 H   0  0  0  0  0
    4.2972    3.8337    0.2882 H   0  0  0  0  0
    4.3301    2.0710    0.3518 H   0  0  0  0  0
    5.5688    2.1552    2.5235 H   0  0  0  0  0
    5.4765    3.9114    2.5247 H   0  0  0  0  0
    7.0775    2.1473    0.5522 H   0  0  0  0  0
    7.2653    5.0775    1.4504 H   0  0  0  0  0
    9.1069    3.2482   -0.2792 H   0  0  0  0  0
    8.3030    6.9787    0.3953 H   0  0  0  0  0
   10.5401    8.4528   -0.1819 H   0  0  0  0  0
   11.6297    6.7790   -2.0512 H   0  0  0  0  0
   12.2156    6.7442   -0.3434 H   0  0  0  0  0
    8.9419    7.0156   -2.0458 H   0  0  0  0  0
   10.9511    6.7060    1.9696 H   0  0  0  0  0
    9.4094    6.1210    2.5580 H   0  0  0  0  0
   10.2521    9.0471    2.1725 H   0  0  0  0  0
    7.8221    7.7257    3.5097 H   0  0  0  0  0
    9.0665   10.5552    3.6411 H   0  0  0  0  0
    8.0097    9.8154    4.8382 H   0  0  0  0  0
    6.1135    9.8387    3.1868 H   0  0  0  0  0
    7.1737   10.5328    1.9692 H   0  0  0  0  0
    7.5381   12.5515    3.4606 H   0  0  0  0  0
    6.4284   11.8669    4.6390 H   0  0  0  0  0
    3.6900   12.6175    2.7448 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  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 16  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 14  2  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  2  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 54  1  0  0  0
M  END

>  <Chemical Name>
15-deoxy-PGD2

>  <PubChem CID>
5283052

>  <Formula>
C20H30O4

>  <Molecular Weight>
334.456000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCC=CC=C1C(C(CC1=O)O)CC=CCCCC(=O)O

>  <Isomeric SMILES>
CCCCC/C=C/C=C/1\[C@H]([C@H](CC1=O)O)C/C=C\CCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+/t17-,19+/m1/s1

>  <InChI Key>
QUGBPWLPAUHDTI-PLGLXCLHSA-N

