
 Dpt-prostaglandin E1

 57 58  0  0  0  0  0  0  0  0999 V2000
   -0.6696   -0.1641   -0.6006 C   0  0  0  0  0
   -1.0596    0.8025    0.5084 C   0  0  0  0  0
    0.2814    1.1830    1.0806 C   0  0  0  0  0
    0.4310    2.0842    1.8969 O   0  0  0  0  0
    1.4115    0.3146    0.5562 C   0  0  0  0  0
    0.5972   -0.8485   -0.0700 C   0  0  0  0  0
    1.3839   -1.7078   -1.0301 C   0  0  0  0  0
    1.1200   -1.8936   -2.3343 C   0  0  0  0  0
    1.9195   -2.6639   -3.3536 C   0  0  0  0  0
    3.2696   -3.2732   -2.9106 C   0  0  0  0  0
    4.1860   -3.3661   -4.0135 O   0  0  0  0  0
    4.8099   -2.2119   -4.4062 C   0  0  0  0  0
    5.1732   -2.1677   -5.7543 C   0  0  0  0  0
    5.8211   -1.0480   -6.2793 C   0  0  0  0  0
    6.1238    0.0309   -5.4520 C   0  0  0  0  0
    5.7808   -0.0137   -4.1022 C   0  0  0  0  0
    5.1269   -1.1334   -3.5782 C   0  0  0  0  0
    1.0542   -3.6935   -3.8455 O   0  0  0  0  0
    2.2964    1.0909   -0.4327 C   0  0  0  0  0
    3.1709    2.1472    0.2537 C   0  0  0  0  0
    4.2112    2.7176   -0.7145 C   0  0  0  0  0
    5.0935    3.7643   -0.0320 C   0  0  0  0  0
    6.1916    4.2642   -0.9710 C   0  0  0  0  0
    7.0834    5.2919   -0.2854 C   0  0  0  0  0
    8.1940    5.7171   -1.2017 C   0  0  0  0  0
    9.2691    5.1600   -1.3383 O   0  0  0  0  0
    7.8772    6.7976   -1.9391 O   0  0  0  0  0
   -1.4726   -0.8783   -0.8106 H   0  0  0  0  0
   -0.4678    0.3975   -1.5210 H   0  0  0  0  0
   -1.6478    0.3037    1.2839 H   0  0  0  0  0
   -1.5884    1.6756    0.1203 H   0  0  0  0  0
    2.0009   -0.0656    1.3983 H   0  0  0  0  0
    0.2838   -1.5142    0.7489 H   0  0  0  0  0
    2.2508   -2.1876   -0.5797 H   0  0  0  0  0
    0.2442   -1.4172   -2.7729 H   0  0  0  0  0
    2.0877   -1.9890   -4.2002 H   0  0  0  0  0
    3.1091   -4.3038   -2.5718 H   0  0  0  0  0
    3.7376   -2.7527   -2.0731 H   0  0  0  0  0
    4.9396   -3.0084   -6.4031 H   0  0  0  0  0
    6.0908   -1.0212   -7.3316 H   0  0  0  0  0
    6.6341    0.9012   -5.8562 H   0  0  0  0  0
    6.0321    0.8207   -3.4520 H   0  0  0  0  0
    4.9061   -1.1342   -2.5174 H   0  0  0  0  0
    0.8369   -4.2709   -3.0937 H   0  0  0  0  0
    1.6833    1.5807   -1.1994 H   0  0  0  0  0
    2.9614    0.3913   -0.9520 H   0  0  0  0  0
    3.6838    1.6996    1.1134 H   0  0  0  0  0
    2.5457    2.9626    0.6341 H   0  0  0  0  0
    3.7066    3.1671   -1.5784 H   0  0  0  0  0
    4.8393    1.9028   -1.0950 H   0  0  0  0  0
    5.5511    3.3304    0.8654 H   0  0  0  0  0
    4.4749    4.6085    0.2962 H   0  0  0  0  0
    5.7415    4.7053   -1.8691 H   0  0  0  0  0
    6.8006    3.4172   -1.3114 H   0  0  0  0  0
    7.5374    4.8801    0.6234 H   0  0  0  0  0
    6.5105    6.1738    0.0231 H   0  0  0  0  0
    8.6705    6.9478   -2.4946 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 19  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 18  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 43  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 24 56  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 57  1  0  0  0
M  END

>  <Chemical Name>
Dpt-prostaglandin E1

>  <PubChem CID>
5311223

>  <Formula>
C22H30O5

>  <Molecular Weight>
374.477000

>  <IUPAC Name>
7-[(1R,2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]heptanoic acid

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(=O)C(C1C=CC(COC2=CC=CC=C2)O)CCCCCCC(=O)O

>  <Isomeric SMILES>
C1CC(=O)[C@@H]([C@H]1/C=C/[C@H](COC2=CC=CC=C2)O)CCCCCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C22H30O5/c23-18(16-27-19-8-4-3-5-9-19)14-12-17-13-15-21(24)20(17)10-6-1-2-7-11-22(25)26/h3-5,8-9,12,14,17-18,20,23H,1-2,6-7,10-11,13,15-16H2,(H,25,26)/b14-12+/t17-,18+,20+/m0/s1

>  <InChI Key>
NZGFSDWJUZOAAX-KAVAACISSA-N

