
 PGB2 (Prostaglandin B2)

 54 54  0  0  0  0  0  0  0  0999 V2000
   10.5321    7.2747    0.0774 C   0  0  0  0  0
    9.3584    6.5154   -0.5200 C   0  0  0  0  0
    8.9395    5.3445    0.3684 C   0  0  0  0  0
    7.7869    4.5560   -0.2575 C   0  0  0  0  0
    7.3864    3.3719    0.6252 C   0  0  0  0  0
    6.2304    2.5328    0.0593 C   0  0  0  0  0
    6.5748    1.8606   -1.2462 C   0  0  0  0  0
    6.7668    0.5463   -1.4458 C   0  0  0  0  0
    7.1163   -0.0684   -2.7099 C   0  0  0  0  0
    7.3830   -1.3748   -2.8746 C   0  0  0  0  0
    7.6937   -1.5505   -4.3064 C   0  0  0  0  0
    7.9688   -2.6298   -4.8106 O   0  0  0  0  0
    7.6359   -0.2569   -5.0560 C   0  0  0  0  0
    7.2365    0.7370   -3.9762 C   0  0  0  0  0
    7.3975   -2.5259   -1.9304 C   0  0  0  0  0
    8.7921   -2.8243   -1.4539 C   0  0  0  0  0
    9.2603   -2.5172   -0.2334 C   0  0  0  0  0
   10.6671   -2.7993    0.2103 C   0  0  0  0  0
   11.4807   -1.5085    0.2977 C   0  0  0  0  0
   12.9145   -1.7855    0.7319 C   0  0  0  0  0
   13.7118   -0.5153    0.7429 C   0  0  0  0  0
   14.3291   -0.0413   -0.1956 O   0  0  0  0  0
   13.6573    0.1248    1.9259 O   0  0  0  0  0
    5.8548    1.5624    1.0338 O   0  0  0  0  0
   10.8125    8.1104   -0.5712 H   0  0  0  0  0
   11.4049    6.6230    0.1873 H   0  0  0  0  0
   10.2782    7.6784    1.0626 H   0  0  0  0  0
    9.6384    6.1481   -1.5143 H   0  0  0  0  0
    8.5141    7.2016   -0.6534 H   0  0  0  0  0
    8.6387    5.7189    1.3543 H   0  0  0  0  0
    9.7966    4.6776    0.5235 H   0  0  0  0  0
    8.0972    4.2034   -1.2473 H   0  0  0  0  0
    6.9226    5.2151   -0.4020 H   0  0  0  0  0
    7.0988    3.7391    1.6194 H   0  0  0  0  0
    8.2587    2.7261    0.7947 H   0  0  0  0  0
    5.3540    3.1707   -0.1007 H   0  0  0  0  0
    6.6600    2.5469   -2.0851 H   0  0  0  0  0
    6.6659   -0.1254   -0.5961 H   0  0  0  0  0
    6.8859   -0.3129   -5.8495 H   0  0  0  0  0
    8.6182   -0.0218   -5.4755 H   0  0  0  0  0
    6.2854    1.2167   -4.2337 H   0  0  0  0  0
    7.9991    1.5186   -3.8823 H   0  0  0  0  0
    6.9876   -3.4199   -2.4155 H   0  0  0  0  0
    6.7357   -2.3348   -1.0775 H   0  0  0  0  0
    9.4455   -3.3087   -2.1792 H   0  0  0  0  0
    8.6110   -2.0255    0.4876 H   0  0  0  0  0
   11.1553   -3.4995   -0.4781 H   0  0  0  0  0
   10.6335   -3.2915    1.1895 H   0  0  0  0  0
   11.0093   -0.8123    1.0038 H   0  0  0  0  0
   11.4845   -1.0031   -0.6772 H   0  0  0  0  0
   13.4073   -2.4864    0.0481 H   0  0  0  0  0
   12.9484   -2.2430    1.7274 H   0  0  0  0  0
   14.2000    0.9288    1.7843 H   0  0  0  0  0
    6.6703    1.1479    1.3610 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 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 53  1  0  0  0
 24 54  1  0  0  0
M  END

>  <Chemical Name>
PGB2 (Prostaglandin B2)

>  <PubChem CID>
4955

>  <Formula>
C20H30O4

>  <Molecular Weight>
334.456000

>  <IUPAC Name>
7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopenten-1-yl]hept-5-enoic acid

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)

>  <InChI Key>
PRFXRIUZNKLRHM-UHFFFAOYSA-N

