
 13,14-Dihydro-15-keto-pgd2

 57 57  0  0  0  0  0  0  0  0999 V2000
    0.9748    3.7492   -1.7479 C   0  0  0  0  0
    2.3836    3.5128   -2.2680 C   0  0  0  0  0
    3.3554    3.1966   -1.1312 C   0  0  0  0  0
    4.7712    2.9661   -1.6596 C   0  0  0  0  0
    5.7371    2.6249   -0.5311 C   0  0  0  0  0
    7.1302    2.3990   -1.0804 C   0  0  0  0  0
    7.4959    1.2844   -1.4535 O   0  0  0  0  0
    8.0485    3.5998   -1.1752 C   0  0  0  0  0
    8.7475    3.8518    0.1570 C   0  0  0  0  0
    9.6669    5.0698    0.1080 C   0  0  0  0  0
    9.0144    6.4600   -0.0940 C   0  0  0  0  0
   10.1172    7.4110    0.4084 C   0  0  0  0  0
   10.6753    6.7618    1.6703 C   0  0  0  0  0
   10.4253    5.2985    1.4031 C   0  0  0  0  0
   10.7892    4.4082    2.1614 O   0  0  0  0  0
   11.1421    7.4837   -0.5832 O   0  0  0  0  0
    7.6782    6.6387    0.6590 C   0  0  0  0  0
    7.0999    8.0180    0.5150 C   0  0  0  0  0
    6.2435    8.3691   -0.4569 C   0  0  0  0  0
    5.6730    9.7508   -0.6036 C   0  0  0  0  0
    6.2837   10.4686   -1.8062 C   0  0  0  0  0
    5.7246   11.8777   -1.9525 C   0  0  0  0  0
    6.3970   12.5890   -3.0896 C   0  0  0  0  0
    7.4273   13.2378   -3.0241 O   0  0  0  0  0
    5.7656   12.4090   -4.2639 O   0  0  0  0  0
    0.2961    3.9679   -2.5783 H   0  0  0  0  0
    0.9493    4.5971   -1.0560 H   0  0  0  0  0
    0.5965    2.8658   -1.2236 H   0  0  0  0  0
    2.7211    4.4037   -2.8102 H   0  0  0  0  0
    2.3674    2.6834   -2.9847 H   0  0  0  0  0
    3.0131    2.3040   -0.5934 H   0  0  0  0  0
    3.3625    4.0247   -0.4119 H   0  0  0  0  0
    5.1179    3.8624   -2.1886 H   0  0  0  0  0
    4.7651    2.1526   -2.3958 H   0  0  0  0  0
    5.4242    1.7125   -0.0107 H   0  0  0  0  0
    5.7683    3.4238    0.2172 H   0  0  0  0  0
    7.4607    4.4629   -1.5025 H   0  0  0  0  0
    8.7851    3.4039   -1.9633 H   0  0  0  0  0
    9.3413    2.9639    0.4132 H   0  0  0  0  0
    8.0192    3.9450    0.9710 H   0  0  0  0  0
   10.4280    4.9117   -0.6683 H   0  0  0  0  0
    8.8408    6.6143   -1.1672 H   0  0  0  0  0
    9.7694    8.4314    0.5904 H   0  0  0  0  0
   11.7441    6.9437    1.8050 H   0  0  0  0  0
   10.1047    7.0535    2.5561 H   0  0  0  0  0
   11.7806    8.1650   -0.3052 H   0  0  0  0  0
    7.7948    6.4247    1.7282 H   0  0  0  0  0
    6.9431    5.9148    0.2885 H   0  0  0  0  0
    7.4045    8.7576    1.2534 H   0  0  0  0  0
    5.9362    7.6363   -1.2010 H   0  0  0  0  0
    5.8472   10.3380    0.3063 H   0  0  0  0  0
    4.5861    9.6703   -0.7236 H   0  0  0  0  0
    6.0908    9.8979   -2.7241 H   0  0  0  0  0
    7.3754   10.5165   -1.6967 H   0  0  0  0  0
    5.8901   12.4668   -1.0432 H   0  0  0  0  0
    4.6423   11.8625   -2.1238 H   0  0  0  0  0
    6.3175   12.8984   -4.9098 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  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 19  2  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 21 54  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 22 56  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 57  1  0  0  0
M  END

>  <Chemical Name>
13,14-Dihydro-15-keto-pgd2

>  <PubChem CID>
5283036

>  <Formula>
C20H32O5

>  <Molecular Weight>
352.471000

>  <IUPAC Name>
(Z)-7-[(1R,2R,5S)-5-hydroxy-3-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCC(=O)CCC1C(C(CC1=O)O)CC=CCCCC(=O)O

>  <Isomeric SMILES>
CCCCCC(=O)CC[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\CCCC(=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/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1

>  <InChI Key>
VSRXYLYXIXYEST-KZTWKYQFSA-N

