
 19-Hydroxy-PGE2

 58 58  0  0  0  0  0  0  0  0999 V2000
    3.3732   -2.8092    5.5422 C   0  0  0  0  0
    2.8995   -3.7781    4.4668 C   0  0  0  0  0
    3.1678   -3.2330    3.0609 C   0  0  0  0  0
    2.6262   -4.1640    1.9699 C   0  0  0  0  0
    2.8816   -3.5824    0.5779 C   0  0  0  0  0
    2.3622   -4.4635   -0.5669 C   0  0  0  0  0
    0.8671   -4.6599   -0.5321 C   0  0  0  0  0
   -0.0509   -3.8592   -1.1028 C   0  0  0  0  0
   -1.5533   -4.0446   -1.1066 C   0  0  0  0  0
   -2.1699   -4.9824   -0.0475 C   0  0  0  0  0
   -3.6712   -4.7729   -0.2105 C   0  0  0  0  0
   -3.7274   -3.3163   -0.6012 C   0  0  0  0  0
   -4.7800   -2.6953   -0.7000 O   0  0  0  0  0
   -2.3489   -2.7360   -0.8887 C   0  0  0  0  0
   -2.3459   -1.7983   -2.0987 C   0  0  0  0  0
   -2.8166   -0.4191   -1.7232 C   0  0  0  0  0
   -2.0049    0.6389   -1.5726 C   0  0  0  0  0
   -2.4881    1.9977   -1.1537 C   0  0  0  0  0
   -2.0968    2.2918    0.2947 C   0  0  0  0  0
   -2.5962    3.6610    0.7365 C   0  0  0  0  0
   -2.2533    3.9030    2.1774 C   0  0  0  0  0
   -2.9387    3.6121    3.1427 O   0  0  0  0  0
   -1.0407    4.4646    2.3384 O   0  0  0  0  0
   -1.8335   -4.5965    1.2861 O   0  0  0  0  0
    2.7407   -3.8868   -1.8131 O   0  0  0  0  0
    3.5696   -5.0239    4.6365 O   0  0  0  0  0
    3.2032   -3.2320    6.5382 H   0  0  0  0  0
    2.8463   -1.8527    5.4740 H   0  0  0  0  0
    4.4491   -2.6229    5.4582 H   0  0  0  0  0
    1.8273   -3.9621    4.5973 H   0  0  0  0  0
    4.2482   -3.1105    2.9130 H   0  0  0  0  0
    2.7062   -2.2434    2.9577 H   0  0  0  0  0
    1.5516   -4.3091    2.1276 H   0  0  0  0  0
    3.1024   -5.1485    2.0437 H   0  0  0  0  0
    3.9595   -3.4253    0.4373 H   0  0  0  0  0
    2.4310   -2.5830    0.5063 H   0  0  0  0  0
    2.8425   -5.4477   -0.5248 H   0  0  0  0  0
    0.5553   -5.5578   -0.0028 H   0  0  0  0  0
    0.3084   -2.9975   -1.6630 H   0  0  0  0  0
   -1.8094   -4.4424   -2.1007 H   0  0  0  0  0
   -1.8926   -6.0320   -0.1873 H   0  0  0  0  0
   -4.0723   -5.3681   -1.0359 H   0  0  0  0  0
   -4.2296   -4.9397    0.7140 H   0  0  0  0  0
   -1.9978   -2.2228    0.0162 H   0  0  0  0  0
   -2.9968   -2.1834   -2.8934 H   0  0  0  0  0
   -1.3410   -1.7287   -2.5299 H   0  0  0  0  0
   -3.8863   -0.3101   -1.5427 H   0  0  0  0  0
   -0.9353    0.5325   -1.7376 H   0  0  0  0  0
   -3.5770    2.0719   -1.2664 H   0  0  0  0  0
   -2.0504    2.7481   -1.8235 H   0  0  0  0  0
   -1.0062    2.2419    0.4076 H   0  0  0  0  0
   -2.5110    1.5199    0.9565 H   0  0  0  0  0
   -3.6845    3.7389    0.6318 H   0  0  0  0  0
   -2.1641    4.4603    0.1245 H   0  0  0  0  0
   -0.9489    4.5474    3.3106 H   0  0  0  0  0
   -0.8657   -4.5974    1.3738 H   0  0  0  0  0
    2.5740   -2.9318   -1.7623 H   0  0  0  0  0
    4.5271   -4.8577    4.5938 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 26  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  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 25  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 24  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  2  0  0  0
 16 47  1  0  0  0
 17 18  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 20  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 55  1  0  0  0
 24 56  1  0  0  0
 25 57  1  0  0  0
 26 58  1  0  0  0
M  END

>  <Chemical Name>
19-Hydroxy-PGE2

>  <PubChem CID>
5283038

>  <Formula>
C20H32O6

>  <Molecular Weight>
368.470000

>  <IUPAC Name>
(Z)-7-[(1R,2R,3R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid

>  <XlogP>
1.300

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C20H32O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-17,19,21-22,24H,3,5-10,13H2,1H3,(H,25,26)/b4-2-,12-11+/t14-,15+,16-,17-,19-/m1/s1

>  <InChI Key>
WTJYDBMHYPQFNJ-ZUVVJKHESA-N

