
 Pinane thromboxane A2

 67 68  0  0  0  0  0  0  0  0999 V2000
    2.0049    1.0317    3.7940 C   0  0  0  0  0
    3.4489    0.8036    3.3776 C   0  0  0  0  0
    3.9150    1.8530    2.3679 C   0  0  0  0  0
    5.3472    1.5759    1.9059 C   0  0  0  0  0
    5.7969    2.5804    0.8402 C   0  0  0  0  0
    7.2140    2.3292    0.2951 C   0  0  0  0  0
    7.3395    0.9786   -0.3630 C   0  0  0  0  0
    7.4797    0.7041   -1.6718 C   0  0  0  0  0
    7.5096   -0.6672   -2.3322 C   0  0  0  0  0
    7.8550   -1.8700   -1.4035 C   0  0  0  0  0
    7.1611   -3.1579   -1.8581 C   0  0  0  0  0
    7.1046   -3.2621   -3.4076 C   0  0  0  0  0
    5.8391   -2.3636   -3.2798 C   0  0  0  0  0
    6.2054   -0.8660   -3.1922 C   0  0  0  0  0
    6.4001   -0.2579   -4.6040 C   0  0  0  0  0
    5.1854   -0.3544   -5.4859 C   0  0  0  0  0
    4.3299    0.6531   -5.7175 C   0  0  0  0  0
    3.1335    0.5256   -6.6171 C   0  0  0  0  0
    1.8351    0.5178   -5.8119 C   0  0  0  0  0
    0.6254    0.3281   -6.7184 C   0  0  0  0  0
   -0.6341    0.2659   -5.9047 C   0  0  0  0  0
   -1.1249   -0.7335   -5.4108 O   0  0  0  0  0
   -1.1917    1.4763   -5.7164 O   0  0  0  0  0
    5.5869   -3.0732   -1.8874 C   0  0  0  0  0
    4.8954   -2.2608   -0.7866 C   0  0  0  0  0
    4.8701   -4.4343   -1.9788 C   0  0  0  0  0
    7.5356    3.3678   -0.6246 O   0  0  0  0  0
    1.6950    0.2718    4.5182 H   0  0  0  0  0
    1.3342    0.9702    2.9308 H   0  0  0  0  0
    1.8802    2.0153    4.2575 H   0  0  0  0  0
    3.5398   -0.1989    2.9429 H   0  0  0  0  0
    4.0909    0.8309    4.2656 H   0  0  0  0  0
    3.8568    2.8518    2.8164 H   0  0  0  0  0
    3.2438    1.8471    1.5003 H   0  0  0  0  0
    5.3882    0.5561    1.5080 H   0  0  0  0  0
    6.0298    1.6183    2.7630 H   0  0  0  0  0
    5.7544    3.5964    1.2543 H   0  0  0  0  0
    5.0814    2.5763    0.0065 H   0  0  0  0  0
    7.9417    2.3897    1.1119 H   0  0  0  0  0
    7.2780    0.1608    0.3474 H   0  0  0  0  0
    7.5547    1.5371   -2.3694 H   0  0  0  0  0
    8.3546   -0.6189   -3.0364 H   0  0  0  0  0
    7.6093   -1.7030   -0.3532 H   0  0  0  0  0
    8.9425   -2.0201   -1.4268 H   0  0  0  0  0
    7.5636   -4.0403   -1.3491 H   0  0  0  0  0
    7.9559   -2.8541   -3.9607 H   0  0  0  0  0
    6.9235   -4.2674   -3.8025 H   0  0  0  0  0
    5.0477   -2.5789   -4.0048 H   0  0  0  0  0
    5.3652   -0.3349   -2.7242 H   0  0  0  0  0
    7.2264   -0.7608   -5.1221 H   0  0  0  0  0
    6.6956    0.7946   -4.5109 H   0  0  0  0  0
    5.0195   -1.3152   -5.9703 H   0  0  0  0  0
    4.4869    1.6190   -5.2421 H   0  0  0  0  0
    3.2010   -0.3901   -7.2177 H   0  0  0  0  0
    3.1343    1.3644   -7.3233 H   0  0  0  0  0
    1.7346    1.4563   -5.2516 H   0  0  0  0  0
    1.8623   -0.2868   -5.0652 H   0  0  0  0  0
    0.7017   -0.6035   -7.2912 H   0  0  0  0  0
    0.5440    1.1396   -7.4507 H   0  0  0  0  0
   -1.9780    1.2910   -5.1610 H   0  0  0  0  0
    5.3219   -1.2676   -0.6410 H   0  0  0  0  0
    4.9625   -2.7800    0.1760 H   0  0  0  0  0
    3.8343   -2.1189   -1.0201 H   0  0  0  0  0
    5.2850   -5.0937   -2.7452 H   0  0  0  0  0
    3.8090   -4.2930   -2.2142 H   0  0  0  0  0
    4.9354   -4.9665   -1.0230 H   0  0  0  0  0
    6.8284    3.3877   -1.2900 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6 27  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 24  1  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 15 51  1  0  0  0
 16 17  2  0  0  0
 16 52  1  0  0  0
 17 18  1  0  0  0
 17 53  1  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 18 55  1  0  0  0
 19 20  1  0  0  0
 19 56  1  0  0  0
 19 57  1  0  0  0
 20 21  1  0  0  0
 20 58  1  0  0  0
 20 59  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 60  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 25 61  1  0  0  0
 25 62  1  0  0  0
 25 63  1  0  0  0
 26 64  1  0  0  0
 26 65  1  0  0  0
 26 66  1  0  0  0
 27 67  1  0  0  0
M  END

>  <Chemical Name>
Pinane thromboxane A2

>  <PubChem CID>
25834471

>  <Formula>
C24H40O3

>  <Molecular Weight>
376.581000

>  <IUPAC Name>
(Z)-7-[(1S,3R,4R,5S)-3-[(E,3R)-3-hydroxyoct-1-enyl]-6,6-dimethyl-4-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCC(C=CC1CC2CC(C1CC=CCCCC(=O)O)C2(C)C)O

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

>  <InChI Std. ID>
InChI=1S/C24H40O3/c1-4-5-8-11-20(25)15-14-18-16-19-17-22(24(19,2)3)21(18)12-9-6-7-10-13-23(26)27/h6,9,14-15,18-22,25H,4-5,7-8,10-13,16-17H2,1-3H3,(H,26,27)/b9-6-,15-14+/t18-,19-,20+,21+,22-/m0/s1

>  <InChI Key>
OHJIHGVLRDHSDV-PUYXBYOHSA-N

