
 prostaglandin h2

 57 58  0  0  0  0  0  0  0  0999 V2000
    8.0413   -2.3134    5.4143 C   0  0  0  0  0
    8.5321   -1.3847    4.3152 C   0  0  0  0  0
    7.3739   -0.6319    3.6616 C   0  0  0  0  0
    7.8649    0.2717    2.5282 C   0  0  0  0  0
    6.6953    0.9955    1.8573 C   0  0  0  0  0
    7.1075    1.9034    0.6890 C   0  0  0  0  0
    7.7729    1.1465   -0.4308 C   0  0  0  0  0
    7.1934    0.6879   -1.5530 C   0  0  0  0  0
    7.8559   -0.1014   -2.6539 C   0  0  0  0  0
    9.3839   -0.3269   -2.6413 C   0  0  0  0  0
    9.5631   -1.3834   -3.7094 C   0  0  0  0  0
    8.6434   -2.3391   -2.9851 C   0  0  0  0  0
    7.3329   -1.5638   -2.7415 C   0  0  0  0  0
    6.2823   -1.7287   -3.8451 C   0  0  0  0  0
    5.7736   -3.1396   -3.9349 C   0  0  0  0  0
    4.6764   -3.5777   -3.2978 C   0  0  0  0  0
    4.1858   -4.9957   -3.3637 C   0  0  0  0  0
    4.4306   -5.7213   -2.0406 C   0  0  0  0  0
    3.9572   -7.1673   -2.1070 C   0  0  0  0  0
    4.2721   -7.8823   -0.8253 C   0  0  0  0  0
    5.2988   -8.4881   -0.5701 O   0  0  0  0  0
    3.2919   -7.7655    0.0904 O   0  0  0  0  0
    9.2967   -2.4285   -1.7037 O   0  0  0  0  0
    9.7661   -1.0466   -1.4548 O   0  0  0  0  0
    5.9515    2.5824    0.2033 O   0  0  0  0  0
    8.8853   -2.8394    5.8712 H   0  0  0  0  0
    7.3509   -3.0631    5.0144 H   0  0  0  0  0
    7.5235   -1.7535    6.1995 H   0  0  0  0  0
    9.0671   -1.9738    3.5612 H   0  0  0  0  0
    9.2484   -0.6708    4.7380 H   0  0  0  0  0
    6.8531   -0.0290    4.4152 H   0  0  0  0  0
    6.6474   -1.3523    3.2657 H   0  0  0  0  0
    8.4019   -0.3413    1.7954 H   0  0  0  0  0
    8.5762    1.0079    2.9213 H   0  0  0  0  0
    6.1631    1.6020    2.6020 H   0  0  0  0  0
    5.9604    0.2586    1.5051 H   0  0  0  0  0
    7.7968    2.6777    1.0438 H   0  0  0  0  0
    8.8291    0.9508   -0.2575 H   0  0  0  0  0
    6.1349    0.8827   -1.7139 H   0  0  0  0  0
    7.6200    0.4311   -3.5870 H   0  0  0  0  0
    9.9856    0.5756   -2.7693 H   0  0  0  0  0
    9.2173   -1.0877   -4.7033 H   0  0  0  0  0
   10.5924   -1.7546   -3.7511 H   0  0  0  0  0
    8.5462   -3.3312   -3.4286 H   0  0  0  0  0
    6.8991   -1.8723   -1.7795 H   0  0  0  0  0
    6.6917   -1.4449   -4.8223 H   0  0  0  0  0
    5.4457   -1.0443   -3.6545 H   0  0  0  0  0
    6.3510   -3.8313   -4.5455 H   0  0  0  0  0
    4.1014   -2.8930   -2.6767 H   0  0  0  0  0
    4.6803   -5.5363   -4.1800 H   0  0  0  0  0
    3.1141   -4.9854   -3.5958 H   0  0  0  0  0
    3.9142   -5.2004   -1.2240 H   0  0  0  0  0
    5.5005   -5.6970   -1.7943 H   0  0  0  0  0
    4.4502   -7.7086   -2.9227 H   0  0  0  0  0
    2.8796   -7.2263   -2.2985 H   0  0  0  0  0
    3.6369   -8.2502    0.8691 H   0  0  0  0  0
    5.2547    1.9164    0.0880 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 24  1  0  0  0
 10 11  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 13  1  0  0  0
 12 23  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 15 16  2  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 19 55  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 25 57  1  0  0  0
M  END

>  <Chemical Name>
prostaglandin h2

>  <PubChem CID>
445049

>  <Formula>
C20H32O5

>  <Molecular Weight>
352.471000

>  <IUPAC Name>
(Z)-7-[(1S,4R,5R,6R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)OO2)O

>  <Isomeric SMILES>
CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)OO2)O

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

>  <InChI Key>
YIBNHAJFJUQSRA-YNNPMVKQSA-N

