
 11-deoxy Prostaglandin E1

 58 58  0  0  0  0  0  0  0  0999 V2000
    8.4120   -3.1185    5.1251 C   0  0  0  0  0
    8.8335   -2.0912    4.0869 C   0  0  0  0  0
    7.6383   -1.2837    3.5817 C   0  0  0  0  0
    8.0591   -0.2847    2.5016 C   0  0  0  0  0
    6.8522    0.4882    1.9640 C   0  0  0  0  0
    7.1964    1.4961    0.8569 C   0  0  0  0  0
    7.7933    0.8404   -0.3638 C   0  0  0  0  0
    7.1825    0.5989   -1.5370 C   0  0  0  0  0
    7.7804   -0.0694   -2.7519 C   0  0  0  0  0
    9.2856   -0.3666   -2.7105 C   0  0  0  0  0
    9.5129   -1.2896   -3.8975 C   0  0  0  0  0
    8.2235   -2.0674   -3.9299 C   0  0  0  0  0
    8.0724   -3.0763   -4.6076 O   0  0  0  0  0
    7.1540   -1.4549   -3.0379 C   0  0  0  0  0
    5.7861   -1.3685   -3.7207 C   0  0  0  0  0
    5.0243   -2.6983   -3.6678 C   0  0  0  0  0
    3.6751   -2.5925   -4.3817 C   0  0  0  0  0
    2.9244   -3.9251   -4.3549 C   0  0  0  0  0
    1.5963   -3.8283   -5.1053 C   0  0  0  0  0
    0.8523   -5.1575   -5.0934 C   0  0  0  0  0
   -0.4411   -5.0397   -5.8456 C   0  0  0  0  0
   -1.5101   -4.6712   -5.3882 O   0  0  0  0  0
   -0.3170   -5.3461   -7.1502 O   0  0  0  0  0
    6.0160    2.2129    0.5068 O   0  0  0  0  0
    9.2819   -3.6832    5.4746 H   0  0  0  0  0
    7.6935   -3.8291    4.7037 H   0  0  0  0  0
    7.9494   -2.6347    5.9912 H   0  0  0  0  0
    9.3160   -2.6075    3.2487 H   0  0  0  0  0
    9.5788   -1.4179    4.5256 H   0  0  0  0  0
    7.1728   -0.7490    4.4185 H   0  0  0  0  0
    6.8827   -1.9663    3.1736 H   0  0  0  0  0
    8.5506   -0.8319    1.6894 H   0  0  0  0  0
    8.7935    0.4187    2.9119 H   0  0  0  0  0
    6.3643    1.0252    2.7882 H   0  0  0  0  0
    6.0984   -0.2190    1.5919 H   0  0  0  0  0
    7.9101    2.2356    1.2371 H   0  0  0  0  0
    8.8326    0.5492   -0.2329 H   0  0  0  0  0
    6.1483    0.9173   -1.6588 H   0  0  0  0  0
    7.5966    0.5970   -3.6077 H   0  0  0  0  0
    9.5657   -0.8930   -1.7895 H   0  0  0  0  0
    9.8930    0.5414   -2.7815 H   0  0  0  0  0
    9.6141   -0.7279   -4.8303 H   0  0  0  0  0
   10.3707   -1.9476   -3.7434 H   0  0  0  0  0
    7.1048   -2.0466   -2.1148 H   0  0  0  0  0
    5.9086   -1.0606   -4.7668 H   0  0  0  0  0
    5.1712   -0.6038   -3.2324 H   0  0  0  0  0
    4.8638   -2.9863   -2.6217 H   0  0  0  0  0
    5.6150   -3.4944   -4.1330 H   0  0  0  0  0
    3.8354   -2.2835   -5.4218 H   0  0  0  0  0
    3.0648   -1.8166   -3.9038 H   0  0  0  0  0
    2.7403   -4.2230   -3.3155 H   0  0  0  0  0
    3.5457   -4.7060   -4.8101 H   0  0  0  0  0
    1.7786   -3.5173   -6.1417 H   0  0  0  0  0
    0.9694   -3.0502   -4.6521 H   0  0  0  0  0
    0.6222   -5.4739   -4.0695 H   0  0  0  0  0
    1.4553   -5.9566   -5.5399 H   0  0  0  0  0
   -1.2150   -5.2021   -7.5156 H   0  0  0  0  0
    5.3120    1.5599    0.3621 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  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  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 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 20 56  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 57  1  0  0  0
 24 58  1  0  0  0
M  END

>  <Chemical Name>
11-deoxy Prostaglandin E1

>  <PubChem CID>
4834553

>  <Formula>
C20H34O4

>  <Molecular Weight>
338.488000

>  <IUPAC Name>
7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoic acid

>  <XlogP>
4.200

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCC(C=CC1CCC(=O)C1CCCCCCC(=O)O)O

>  <Isomeric SMILES>
CCCCCC(C=CC1CCC(=O)C1CCCCCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C20H34O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,16-18,21H,2-11,13,15H2,1H3,(H,23,24)

>  <InChI Key>
DPNOTBLPQOITGU-UHFFFAOYSA-N

