
 prostaglandin D2

 57 57  0  0  0  0  0  0  0  0999 V2000
    1.3456   -0.7311    2.9396 C   0  0  0  0  0
    2.8426   -0.6853    2.6807 C   0  0  0  0  0
    3.2683    0.6545    2.0800 C   0  0  0  0  0
    4.7689    0.6727    1.7854 C   0  0  0  0  0
    5.2041    2.0057    1.1708 C   0  0  0  0  0
    6.7066    2.0765    0.8732 C   0  0  0  0  0
    7.1408    1.0764   -0.1678 C   0  0  0  0  0
    7.4509    1.3310   -1.4504 C   0  0  0  0  0
    7.8406    0.3237   -2.4993 C   0  0  0  0  0
    9.3590    0.2335   -2.8019 C   0  0  0  0  0
    9.4665   -1.1070   -3.5492 C   0  0  0  0  0
    8.5605   -2.0738   -2.7973 C   0  0  0  0  0
    7.4960   -1.1499   -2.2609 C   0  0  0  0  0
    6.4821   -1.5650   -1.7099 O   0  0  0  0  0
    8.9743   -0.9313   -4.8782 O   0  0  0  0  0
   10.2383    0.2940   -1.5329 C   0  0  0  0  0
   11.7018    0.0952   -1.8106 C   0  0  0  0  0
   12.5668    1.1034   -1.9998 C   0  0  0  0  0
   14.0288    0.9037   -2.2777 C   0  0  0  0  0
   14.3536    1.2223   -3.7358 C   0  0  0  0  0
   15.8307    1.0040   -4.0342 C   0  0  0  0  0
   16.1051    1.2336   -5.4905 C   0  0  0  0  0
   16.0261    0.3998   -6.3775 O   0  0  0  0  0
   16.4181    2.5118   -5.7683 O   0  0  0  0  0
    7.0119    3.4012    0.4454 O   0  0  0  0  0
    1.0659   -1.6964    3.3733 H   0  0  0  0  0
    0.7837   -0.6018    2.0092 H   0  0  0  0  0
    1.0433    0.0563    3.6370 H   0  0  0  0  0
    3.1137   -1.5019    2.0011 H   0  0  0  0  0
    3.3772   -0.8569    3.6223 H   0  0  0  0  0
    3.0171    1.4663    2.7732 H   0  0  0  0  0
    2.7109    0.8354    1.1529 H   0  0  0  0  0
    5.0037   -0.1526    1.1038 H   0  0  0  0  0
    5.3287    0.4977    2.7121 H   0  0  0  0  0
    4.9402    2.8258    1.8516 H   0  0  0  0  0
    4.6364    2.1967    0.2502 H   0  0  0  0  0
    7.2742    1.8998    1.7941 H   0  0  0  0  0
    7.1741    0.0485    0.1908 H   0  0  0  0  0
    7.3912    2.3578   -1.8109 H   0  0  0  0  0
    7.3082    0.5918   -3.4230 H   0  0  0  0  0
    9.6377    1.0628   -3.4662 H   0  0  0  0  0
   10.4895   -1.4833   -3.6310 H   0  0  0  0  0
    8.1111   -2.8266   -3.4493 H   0  0  0  0  0
    9.0766   -2.5354   -1.9511 H   0  0  0  0  0
    9.1529   -1.7504   -5.3750 H   0  0  0  0  0
    9.9257   -0.4593   -0.7995 H   0  0  0  0  0
   10.1047    1.2665   -1.0424 H   0  0  0  0  0
   12.0605   -0.9317   -1.8471 H   0  0  0  0  0
   12.2153    2.1332   -1.9651 H   0  0  0  0  0
   14.3271   -0.1265   -2.0473 H   0  0  0  0  0
   14.6051    1.5552   -1.6101 H   0  0  0  0  0
   14.0804    2.2606   -3.9649 H   0  0  0  0  0
   13.7475    0.5906   -4.3989 H   0  0  0  0  0
   16.1377   -0.0199   -3.7917 H   0  0  0  0  0
   16.4622    1.6708   -3.4363 H   0  0  0  0  0
   16.5407    2.5223   -6.7409 H   0  0  0  0  0
    7.9700    3.4255    0.2860 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  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 13  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 16  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 20 53  1  0  0  0
 21 22  1  0  0  0
 21 54  1  0  0  0
 21 55  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 56  1  0  0  0
 25 57  1  0  0  0
M  END

>  <Chemical Name>
prostaglandin D2

>  <PubChem CID>
448457

>  <Formula>
C20H32O5

>  <Molecular Weight>
352.471000

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

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCC(C=CC1C(C(CC1=O)O)CC=CCCCC(=O)O)O

>  <Isomeric SMILES>
CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\CCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1

>  <InChI Key>
BHMBVRSPMRCCGG-OUTUXVNYSA-N

