
 carbacyclin

 59 60  0  0  0  0  0  0  0  0999 V2000
    3.2523    2.7215    6.0741 C   0  0  0  0  0
    3.7766    3.3648    4.8003 C   0  0  0  0  0
    4.4597    2.3442    3.8883 C   0  0  0  0  0
    4.9715    3.0078    2.6079 C   0  0  0  0  0
    5.6403    1.9962    1.6680 C   0  0  0  0  0
    6.1468    2.6610    0.3782 C   0  0  0  0  0
    6.8311    1.6711   -0.5339 C   0  0  0  0  0
    6.5478    1.4558   -1.8313 C   0  0  0  0  0
    7.2810    0.4653   -2.7143 C   0  0  0  0  0
    7.8272    1.1485   -3.9823 C   0  0  0  0  0
    6.6784    1.1258   -4.9962 C   0  0  0  0  0
    5.6816    0.0543   -4.5119 C   0  0  0  0  0
    6.3060   -0.5910   -3.2607 C   0  0  0  0  0
    6.9840   -1.8884   -3.7404 C   0  0  0  0  0
    6.6260   -1.9939   -5.1989 C   0  0  0  0  0
    7.2636   -2.7041   -6.1447 C   0  0  0  0  0
    8.4659   -3.5877   -5.9451 C   0  0  0  0  0
    9.3584   -3.5969   -7.1933 C   0  0  0  0  0
   10.5035   -4.6027   -7.0892 C   0  0  0  0  0
   11.5034   -4.2521   -6.0261 C   0  0  0  0  0
   11.8102   -4.9489   -5.0753 O   0  0  0  0  0
   12.0956   -3.0627   -6.2314 O   0  0  0  0  0
    5.4633   -1.0923   -5.4869 C   0  0  0  0  0
    8.9648    0.4506   -4.4882 O   0  0  0  0  0
    5.0557    3.2802   -0.2967 O   0  0  0  0  0
    2.7785    3.4751    6.7105 H   0  0  0  0  0
    4.0643    2.2587    6.6433 H   0  0  0  0  0
    2.5078    1.9527    5.8474 H   0  0  0  0  0
    4.4846    4.1597    5.0643 H   0  0  0  0  0
    2.9423    3.8384    4.2694 H   0  0  0  0  0
    3.7501    1.5480    3.6327 H   0  0  0  0  0
    5.2959    1.8747    4.4208 H   0  0  0  0  0
    5.6897    3.7952    2.8653 H   0  0  0  0  0
    4.1312    3.4917    2.0965 H   0  0  0  0  0
    4.9099    1.2145    1.4191 H   0  0  0  0  0
    6.4743    1.5088    2.1887 H   0  0  0  0  0
    6.8647    3.4491    0.6310 H   0  0  0  0  0
    7.6470    1.1131   -0.0776 H   0  0  0  0  0
    5.7576    2.0360   -2.3052 H   0  0  0  0  0
    8.0883   -0.0150   -2.1479 H   0  0  0  0  0
    8.1586    2.1739   -3.7889 H   0  0  0  0  0
    7.0260    0.9512   -6.0202 H   0  0  0  0  0
    6.1683    2.0970   -4.9873 H   0  0  0  0  0
    4.7250    0.5372   -4.2771 H   0  0  0  0  0
    5.5336   -0.8489   -2.5241 H   0  0  0  0  0
    6.5526   -2.7408   -3.2016 H   0  0  0  0  0
    8.0616   -1.8928   -3.5610 H   0  0  0  0  0
    6.8644   -2.6704   -7.1591 H   0  0  0  0  0
    8.1161   -4.6053   -5.7413 H   0  0  0  0  0
    9.0520   -3.2573   -5.0822 H   0  0  0  0  0
    9.7507   -2.5895   -7.3769 H   0  0  0  0  0
    8.7547   -3.8648   -8.0710 H   0  0  0  0  0
   11.0378   -4.6693   -8.0445 H   0  0  0  0  0
   10.1086   -5.6034   -6.8769 H   0  0  0  0  0
   12.7253   -2.9715   -5.4857 H   0  0  0  0  0
    4.5322   -1.6203   -5.2472 H   0  0  0  0  0
    5.4154   -0.7550   -6.5271 H   0  0  0  0  0
    8.6589   -0.2688   -5.0676 H   0  0  0  0  0
    4.3986    2.5836   -0.4630 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 10  1  0  0  0
  9 13  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 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 23  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 55  1  0  0  0
 23 56  1  0  0  0
 23 57  1  0  0  0
 24 58  1  0  0  0
 25 59  1  0  0  0
M  END

>  <Chemical Name>
carbacyclin

>  <PubChem CID>
5311242

>  <Formula>
C21H34O4

>  <Molecular Weight>
350.499000

>  <IUPAC Name>
(5Z)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)O

>  <Isomeric SMILES>
CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C\CCCC(=O)O)/C2)O)O

>  <InChI Std. ID>
InChI=1S/C21H34O4/c1-2-3-4-8-17(22)10-11-18-19-13-15(7-5-6-9-21(24)25)12-16(19)14-20(18)23/h7,10-11,16-20,22-23H,2-6,8-9,12-14H2,1H3,(H,24,25)/b11-10+,15-7-/t16-,17-,18+,19-,20+/m0/s1

>  <InChI Key>
XZFRIPGNUQRGPI-WLPVIMDJSA-N

