
 5alpha,9-Epoxy-prostaglandin F1

 58 60  0  0  0  0  0  0  0  0999 V2000
   -2.1341    0.9247    0.5551 C   0  0  0  0  0
   -0.7769    1.5573    0.2096 C   0  0  0  0  0
    0.3172    0.5963    0.6463 C   0  0  0  0  0
    0.0989   -0.7633   -0.0048 C   0  0  0  0  0
    1.3177   -1.5625    0.4366 C   0  0  0  0  0
    2.4241   -0.5108    0.6241 C   0  0  0  0  0
    1.7914    0.8861    0.3351 C   0  0  0  0  0
    2.0608    1.4223   -1.0587 C   0  0  0  0  0
    3.0937    2.2419   -1.3181 C   0  0  0  0  0
    3.5131    2.8355   -2.6356 C   0  0  0  0  0
    2.5716    2.6835   -3.8467 C   0  0  0  0  0
    1.3437    3.3785   -3.5842 O   0  0  0  0  0
    0.4085    3.3708   -4.5826 C   0  0  0  0  0
    0.6257    2.9804   -5.9054 C   0  0  0  0  0
   -0.4147    3.0437   -6.8377 C   0  0  0  0  0
   -1.6757    3.4942   -6.4525 C   0  0  0  0  0
   -1.8979    3.8860   -5.1344 C   0  0  0  0  0
   -0.8566    3.8279   -4.2056 C   0  0  0  0  0
    3.7430    4.2234   -2.3996 O   0  0  0  0  0
    3.5696   -0.8136   -0.1584 O   0  0  0  0  0
   -1.1306   -1.3258    0.4263 O   0  0  0  0  0
   -2.2705   -0.5296    0.0562 C   0  0  0  0  0
   -2.5647   -0.5967   -1.4550 C   0  0  0  0  0
   -2.5762   -2.0340   -1.9914 C   0  0  0  0  0
   -2.8849   -2.1038   -3.4870 C   0  0  0  0  0
   -1.7273   -1.6696   -4.3501 C   0  0  0  0  0
   -0.7229   -1.0672   -4.0086 O   0  0  0  0  0
   -1.9106   -2.0146   -5.6401 O   0  0  0  0  0
   -2.2274    0.9164    1.6494 H   0  0  0  0  0
   -2.9514    1.5455    0.1721 H   0  0  0  0  0
   -0.6700    2.5192    0.7225 H   0  0  0  0  0
   -0.7306    1.7573   -0.8663 H   0  0  0  0  0
    0.2191    0.4832    1.7382 H   0  0  0  0  0
    0.1093   -0.7015   -1.0993 H   0  0  0  0  0
    1.5777   -2.3338   -0.2961 H   0  0  0  0  0
    1.1164   -2.0752    1.3854 H   0  0  0  0  0
    2.7494   -0.5378    1.6713 H   0  0  0  0  0
    2.1727    1.6121    1.0658 H   0  0  0  0  0
    1.3981    1.1122   -1.8639 H   0  0  0  0  0
    3.7567    2.5094   -0.4939 H   0  0  0  0  0
    4.4794    2.3916   -2.9001 H   0  0  0  0  0
    2.3749    1.6247   -4.0556 H   0  0  0  0  0
    3.0682    3.1514   -4.7051 H   0  0  0  0  0
    1.5945    2.6355   -6.2509 H   0  0  0  0  0
   -0.2361    2.7490   -7.8683 H   0  0  0  0  0
   -2.4817    3.5452   -7.1797 H   0  0  0  0  0
   -2.8786    4.2421   -4.8296 H   0  0  0  0  0
   -1.0340    4.1402   -3.1799 H   0  0  0  0  0
    2.8572    4.6295   -2.3631 H   0  0  0  0  0
    3.3179   -0.7480   -1.0957 H   0  0  0  0  0
   -3.1263   -0.9807    0.5734 H   0  0  0  0  0
   -1.8251   -0.0082   -2.0058 H   0  0  0  0  0
   -3.5365   -0.1253   -1.6485 H   0  0  0  0  0
   -3.3404   -2.6046   -1.4496 H   0  0  0  0  0
   -1.6140   -2.5218   -1.7974 H   0  0  0  0  0
   -3.7600   -1.4945   -3.7336 H   0  0  0  0  0
   -3.1049   -3.1479   -3.7387 H   0  0  0  0  0
   -1.1112   -1.6722   -6.0927 H   0  0  0  0  0
  1 22  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3 33  1  0  0  0
  4 21  1  0  0  0
  4  5  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  7  1  0  0  0
  6 20  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 19  1  0  0  0
 10 11  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 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 17 18  2  0  0  0
 17 47  1  0  0  0
 18 48  1  0  0  0
 19 49  1  0  0  0
 20 50  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 25 57  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 58  1  0  0  0
M  END

>  <Chemical Name>
5alpha,9-Epoxy-prostaglandin F1

>  <PubChem CID>
6443852

>  <Formula>
C22H30O6

>  <Molecular Weight>
390.476000

>  <IUPAC Name>
4-[(2R,4aR,5R,6R,7aS)-6-hydroxy-5-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]butanoic acid

>  <XlogP>
2.300

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC2C(CC(C2C=CC(COC3=CC=CC=C3)O)O)OC1CCCC(=O)O

>  <Isomeric SMILES>
C1C[C@H]2[C@H](C[C@H]([C@@H]2/C=C/[C@H](COC3=CC=CC=C3)O)O)O[C@@H]1CCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C22H30O6/c23-15(14-27-16-5-2-1-3-6-16)9-11-18-19-12-10-17(7-4-8-22(25)26)28-21(19)13-20(18)24/h1-3,5-6,9,11,15,17-21,23-24H,4,7-8,10,12-14H2,(H,25,26)/b11-9+/t15-,17-,18-,19-,20-,21+/m1/s1

>  <InChI Key>
FTBNLUSUCXCIGD-OVCPVMRKSA-N

