
 2,3-Dkpgf1alpha

 54 54  0  0  0  0  0  0  0  0999 V2000
    4.8083   -3.4487    4.8561 C   0  0  0  0  0
    5.8480   -2.7552    3.9912 C   0  0  0  0  0
    5.2608   -1.5430    3.2672 C   0  0  0  0  0
    6.3156   -0.8621    2.3932 C   0  0  0  0  0
    5.7459    0.3635    1.6724 C   0  0  0  0  0
    6.7973    1.1243    0.8489 C   0  0  0  0  0
    7.2640    0.3665   -0.3701 C   0  0  0  0  0
    7.4350    0.8644   -1.6084 C   0  0  0  0  0
    7.9019    0.0976   -2.8258 C   0  0  0  0  0
    9.4294    0.0048   -2.9691 C   0  0  0  0  0
    9.6156   -0.9874   -4.1119 C   0  0  0  0  0
    8.4081   -1.9342   -4.0409 C   0  0  0  0  0
    7.4670   -1.3786   -2.9467 C   0  0  0  0  0
    5.9687   -1.5177   -3.2206 C   0  0  0  0  0
    5.5662   -2.9757   -3.2788 C   0  0  0  0  0
    5.8849   -3.6814   -4.2379 O   0  0  0  0  0
    4.7610   -3.5289   -2.1288 C   0  0  0  0  0
    3.2837   -3.2819   -2.3602 C   0  0  0  0  0
    2.4989   -3.7200   -1.1626 C   0  0  0  0  0
    2.0320   -4.8291   -0.9681 O   0  0  0  0  0
    2.3867   -2.7494   -0.2361 O   0  0  0  0  0
    7.7832   -1.9663   -5.3180 O   0  0  0  0  0
   10.0360   -0.5450   -1.7989 O   0  0  0  0  0
    6.2386    2.3748    0.4567 O   0  0  0  0  0
    5.2532   -4.3092    5.3657 H   0  0  0  0  0
    3.9710   -3.8086    4.2497 H   0  0  0  0  0
    4.4148   -2.7686    5.6181 H   0  0  0  0  0
    6.2424   -3.4709    3.2603 H   0  0  0  0  0
    6.6879   -2.4406    4.6219 H   0  0  0  0  0
    4.8727   -0.8280    4.0026 H   0  0  0  0  0
    4.4156   -1.8591    2.6439 H   0  0  0  0  0
    6.6946   -1.5890    1.6667 H   0  0  0  0  0
    7.1640   -0.5556    3.0173 H   0  0  0  0  0
    5.3142    1.0505    2.4122 H   0  0  0  0  0
    4.9106    0.0632    1.0258 H   0  0  0  0  0
    7.6659    1.3422    1.4802 H   0  0  0  0  0
    7.5266   -0.6729   -0.1911 H   0  0  0  0  0
    7.2451    1.9241   -1.7810 H   0  0  0  0  0
    7.5084    0.6341   -3.7025 H   0  0  0  0  0
    9.9017    0.9683   -3.1852 H   0  0  0  0  0
    9.6361   -0.4599   -5.0727 H   0  0  0  0  0
   10.5511   -1.5487   -4.0122 H   0  0  0  0  0
    8.7325   -2.9521   -3.7959 H   0  0  0  0  0
    7.7085   -1.9143   -2.0188 H   0  0  0  0  0
    5.6752   -1.0424   -4.1637 H   0  0  0  0  0
    5.3847   -1.0240   -2.4361 H   0  0  0  0  0
    5.1105   -3.0702   -1.1964 H   0  0  0  0  0
    4.9687   -4.6016   -2.0409 H   0  0  0  0  0
    2.9204   -3.8328   -3.2354 H   0  0  0  0  0
    3.0727   -2.2246   -2.5599 H   0  0  0  0  0
    1.8626   -3.1668    0.4813 H   0  0  0  0  0
    7.1875   -2.7472   -5.3179 H   0  0  0  0  0
    9.9513    0.1283   -1.0999 H   0  0  0  0  0
    5.4577    2.1784   -0.0880 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 13  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 23  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 22  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 51  1  0  0  0
 22 52  1  0  0  0
 23 53  1  0  0  0
 24 54  1  0  0  0
M  END

>  <Chemical Name>
2,3-Dkpgf1alpha

>  <PubChem CID>
5283084

>  <Formula>
C18H30O6

>  <Molecular Weight>
342.432000

>  <IUPAC Name>
5-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-4-oxopentanoic acid

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C18H30O6/c1-2-3-4-5-12(19)6-8-14-15(17(22)11-16(14)21)10-13(20)7-9-18(23)24/h6,8,12,14-17,19,21-22H,2-5,7,9-11H2,1H3,(H,23,24)/b8-6+/t12-,14+,15+,16+,17-/m0/s1

>  <InChI Key>
DNKGWNLXBRCUCF-NLOSNHEGSA-N

