
 delta(12)-PGJ2

 54 54  0  0  0  0  0  0  0  0999 V2000
    3.4093    7.1259   -4.7141 C   0  0  0  0  0
    3.9017    5.7048   -4.4917 C   0  0  0  0  0
    4.2954    5.4705   -3.0335 C   0  0  0  0  0
    4.8166    4.0476   -2.8190 C   0  0  0  0  0
    5.1978    3.8140   -1.3561 C   0  0  0  0  0
    5.6759    2.3841   -1.0684 C   0  0  0  0  0
    7.0483    2.0702   -1.6865 C   0  0  0  0  0
    7.4311    0.6251   -1.4932 C   0  0  0  0  0
    7.3052   -0.3714   -2.3845 C   0  0  0  0  0
    7.7025   -1.8166   -2.1985 C   0  0  0  0  0
    7.3886   -2.4339   -3.5365 C   0  0  0  0  0
    6.8440   -1.5814   -4.4104 C   0  0  0  0  0
    6.7281   -0.2686   -3.7571 C   0  0  0  0  0
    6.2234    0.7090   -4.2763 O   0  0  0  0  0
    6.9543   -2.4923   -1.0313 C   0  0  0  0  0
    7.3540   -3.9312   -0.8308 C   0  0  0  0  0
    8.2361   -4.3419    0.0935 C   0  0  0  0  0
    8.6342   -5.7776    0.2818 C   0  0  0  0  0
   10.0444   -6.0267   -0.2508 C   0  0  0  0  0
   10.4524   -7.4839   -0.0782 C   0  0  0  0  0
   11.8019   -7.7220   -0.6890 C   0  0  0  0  0
   12.0245   -8.0213   -1.8496 O   0  0  0  0  0
   12.8099   -7.5238    0.1799 O   0  0  0  0  0
    5.7589    2.2289    0.3565 O   0  0  0  0  0
    3.1276    7.2699   -5.7619 H   0  0  0  0  0
    4.1895    7.8538   -4.4693 H   0  0  0  0  0
    2.5329    7.3396   -4.0939 H   0  0  0  0  0
    4.7612    5.5163   -5.1455 H   0  0  0  0  0
    3.1129    5.0008   -4.7815 H   0  0  0  0  0
    3.4276    5.6474   -2.3864 H   0  0  0  0  0
    5.0688    6.1913   -2.7411 H   0  0  0  0  0
    5.6826    3.8848   -3.4692 H   0  0  0  0  0
    4.0468    3.3254   -3.1164 H   0  0  0  0  0
    4.3309    4.0292   -0.7174 H   0  0  0  0  0
    5.9721    4.5294   -1.0502 H   0  0  0  0  0
    4.9245    1.6691   -1.4233 H   0  0  0  0  0
    7.8209    2.6785   -1.1985 H   0  0  0  0  0
    7.0809    2.3393   -2.7441 H   0  0  0  0  0
    7.8476    0.3957   -0.5137 H   0  0  0  0  0
    8.7867   -1.8748   -2.0348 H   0  0  0  0  0
    7.5996   -3.4704   -3.7659 H   0  0  0  0  0
    6.5300   -1.7646   -5.4231 H   0  0  0  0  0
    5.8687   -2.4565   -1.1938 H   0  0  0  0  0
    7.1370   -1.9348   -0.1034 H   0  0  0  0  0
    6.8833   -4.6601   -1.4881 H   0  0  0  0  0
    8.7098   -3.6160    0.7522 H   0  0  0  0  0
    7.9237   -6.4432   -0.2236 H   0  0  0  0  0
    8.5852   -6.0179    1.3505 H   0  0  0  0  0
   10.7635   -5.3784    0.2667 H   0  0  0  0  0
   10.0942   -5.7554   -1.3138 H   0  0  0  0  0
    9.7387   -8.1567   -0.5675 H   0  0  0  0  0
   10.4771   -7.7687    0.9799 H   0  0  0  0  0
   13.6176   -7.6874   -0.3510 H   0  0  0  0  0
    6.3575    2.9171    0.6932 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  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  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 23  1  0  0  0
 21 22  2  0  0  0
 23 53  1  0  0  0
 24 54  1  0  0  0
M  END

>  <Chemical Name>
delta(12)-PGJ2

>  <PubChem CID>
5280885

>  <Formula>
C20H30O4

>  <Molecular Weight>
334.456000

>  <IUPAC Name>
(Z)-7-[(1S,5E)-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid

>  <XlogP>
3.900

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/b7-4-,18-14+/t16-,17-/m0/s1

>  <InChI Key>
TUXFWOHFPFBNEJ-GJGHEGAFSA-N

