
 6-Keto-prostaglandin F1alpha

 60 60  0  0  0  0  0  0  0  0999 V2000
   11.8171    3.0935    4.0266 C   0  0  0  0  0
   10.8413    3.0471    2.8621 C   0  0  0  0  0
    9.7147    2.0441    3.1111 C   0  0  0  0  0
    8.7471    1.9978    1.9267 C   0  0  0  0  0
    7.6384    0.9657    2.1491 C   0  0  0  0  0
    6.6489    0.8599    0.9775 C   0  0  0  0  0
    7.3257    0.4753   -0.3117 C   0  0  0  0  0
    7.5586   -0.7714   -0.7555 C   0  0  0  0  0
    8.3495   -1.0751   -2.0068 C   0  0  0  0  0
    9.8399   -1.3656   -1.7338 C   0  0  0  0  0
   10.2763   -2.1756   -2.9438 C   0  0  0  0  0
    9.0977   -3.1170   -3.1700 C   0  0  0  0  0
    7.8362   -2.3257   -2.7704 C   0  0  0  0  0
    6.8501   -2.0072   -3.9016 C   0  0  0  0  0
    7.3626   -1.1287   -5.0368 C   0  0  0  0  0
    8.4778   -0.6074   -5.0416 O   0  0  0  0  0
    6.3723   -0.8313   -6.1477 C   0  0  0  0  0
    6.9558   -1.1462   -7.5218 C   0  0  0  0  0
    6.0123   -0.7691   -8.6668 C   0  0  0  0  0
    5.8486    0.7387   -8.8306 C   0  0  0  0  0
    4.9430    1.0491   -9.9860 C   0  0  0  0  0
    5.2733    1.1585  -11.1560 O   0  0  0  0  0
    3.6535    1.1678   -9.6189 O   0  0  0  0  0
    9.0458   -3.6222   -4.4916 O   0  0  0  0  0
   10.0264   -2.1639   -0.5651 O   0  0  0  0  0
    5.6388   -0.0895    1.3025 O   0  0  0  0  0
   12.6138    3.8162    3.8241 H   0  0  0  0  0
   12.2802    2.1150    4.1898 H   0  0  0  0  0
   11.3120    3.3938    4.9500 H   0  0  0  0  0
   11.3858    2.7762    1.9498 H   0  0  0  0  0
   10.4211    4.0470    2.7037 H   0  0  0  0  0
    9.1701    2.3166    4.0230 H   0  0  0  0  0
   10.1426    1.0473    3.2748 H   0  0  0  0  0
    9.3138    1.7536    1.0208 H   0  0  0  0  0
    8.3007    2.9876    1.7739 H   0  0  0  0  0
    7.0799    1.2130    3.0613 H   0  0  0  0  0
    8.0857   -0.0193    2.3412 H   0  0  0  0  0
    6.1398    1.8192    0.8329 H   0  0  0  0  0
    7.6962    1.3167   -0.8962 H   0  0  0  0  0
    7.2254   -1.6265   -0.1719 H   0  0  0  0  0
    8.3012   -0.2000   -2.6653 H   0  0  0  0  0
   10.4303   -0.4497   -1.6249 H   0  0  0  0  0
   10.4489   -1.5379   -3.8163 H   0  0  0  0  0
   11.1955   -2.7429   -2.7629 H   0  0  0  0  0
    9.1968   -3.9793   -2.4979 H   0  0  0  0  0
    7.2819   -2.9684   -2.0708 H   0  0  0  0  0
    5.9754   -1.5005   -3.4764 H   0  0  0  0  0
    6.5017   -2.9465   -4.3483 H   0  0  0  0  0
    6.1030    0.2250   -6.0495 H   0  0  0  0  0
    5.4596   -1.4159   -5.9891 H   0  0  0  0  0
    7.1638   -2.2225   -7.5768 H   0  0  0  0  0
    7.9198   -0.6413   -7.6574 H   0  0  0  0  0
    5.0331   -1.2398   -8.5138 H   0  0  0  0  0
    6.4100   -1.1879   -9.6002 H   0  0  0  0  0
    6.8141    1.2226   -9.0161 H   0  0  0  0  0
    5.4335    1.2064   -7.9316 H   0  0  0  0  0
    3.1835    1.3539  -10.4588 H   0  0  0  0  0
    9.9337   -3.9610   -4.7025 H   0  0  0  0  0
    9.8351   -1.5871    0.1959 H   0  0  0  0  0
    6.0800   -0.8993    1.6049 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  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  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6 26  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 24  1  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 17  1  0  0  0
 15 16  2  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
 25 59  1  0  0  0
 26 60  1  0  0  0
M  END

>  <Chemical Name>
6-Keto-prostaglandin F1alpha

>  <PubChem CID>
5280888

>  <Formula>
C20H34O6

>  <Molecular Weight>
370.486000

>  <IUPAC Name>
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoic acid

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCC(C=CC1C(CC(C1CC(=O)CCCCC(=O)O)O)O)O

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

>  <InChI Std. ID>
InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+,19-/m0/s1

>  <InChI Key>
KFGOFTHODYBSGM-ZUNNJUQCSA-N

