
 thromboxane A2

 57 58  0  0  0  0  0  0  0  0999 V2000
    0.5496   -0.2942    2.2132 C   0  0  0  0  0
    2.0477   -0.5185    2.0843 C   0  0  0  0  0
    2.7706    0.7601    1.6614 C   0  0  0  0  0
    4.2721    0.5194    1.4894 C   0  0  0  0  0
    4.9878    1.7958    1.0401 C   0  0  0  0  0
    6.4992    1.6241    0.8220 C   0  0  0  0  0
    6.8206    0.6262   -0.2581 C   0  0  0  0  0
    7.1862    0.8850   -1.5256 C   0  0  0  0  0
    7.4441   -0.1043   -2.6362 C   0  0  0  0  0
    8.1103   -1.4860   -2.3816 C   0  0  0  0  0
    7.0187   -2.5550   -2.2122 C   0  0  0  0  0
    6.2072   -2.7774   -3.5138 C   0  0  0  0  0
    5.5050   -1.5053   -3.0009 C   0  0  0  0  0
    5.7967   -1.9704   -1.6320 O   0  0  0  0  0
    6.1946   -0.2781   -3.3308 O   0  0  0  0  0
    9.1445   -1.5023   -1.2501 C   0  0  0  0  0
   10.0206   -2.7269   -1.3138 C   0  0  0  0  0
   11.2070   -2.7630   -1.9404 C   0  0  0  0  0
   12.0606   -3.9949   -2.0321 C   0  0  0  0  0
   11.9795   -4.6076   -3.4302 C   0  0  0  0  0
   12.8177   -5.8751   -3.5294 C   0  0  0  0  0
   12.6578   -6.5050   -4.8828 C   0  0  0  0  0
   11.8077   -7.3160   -5.2047 O   0  0  0  0  0
   13.5526   -6.0469   -5.7782 O   0  0  0  0  0
    7.0629    2.8943    0.5045 O   0  0  0  0  0
    0.0531   -1.2192    2.5228 H   0  0  0  0  0
    0.1169    0.0194    1.2576 H   0  0  0  0  0
    0.3304    0.4761    2.9592 H   0  0  0  0  0
    2.2289   -1.3106    1.3484 H   0  0  0  0  0
    2.4445   -0.8699    3.0437 H   0  0  0  0  0
    2.6051    1.5431    2.4111 H   0  0  0  0  0
    2.3483    1.1230    0.7161 H   0  0  0  0  0
    4.4175   -0.2772    0.7512 H   0  0  0  0  0
    4.7033    0.1701    2.4351 H   0  0  0  0  0
    4.8286    2.5865    1.7852 H   0  0  0  0  0
    4.5262    2.1706    0.1163 H   0  0  0  0  0
    6.9742    1.2949    1.7528 H   0  0  0  0  0
    6.6891   -0.4078    0.0506 H   0  0  0  0  0
    7.2757    1.9220   -1.8417 H   0  0  0  0  0
    8.1082    0.4212   -3.3361 H   0  0  0  0  0
    8.6480   -1.7370   -3.3091 H   0  0  0  0  0
    7.3086   -3.4858   -1.7165 H   0  0  0  0  0
    6.7530   -2.6876   -4.4553 H   0  0  0  0  0
    5.5821   -3.6751   -3.5241 H   0  0  0  0  0
    4.4324   -1.4460   -3.2030 H   0  0  0  0  0
    8.6664   -1.4926   -0.2655 H   0  0  0  0  0
    9.7738   -0.6054   -1.3105 H   0  0  0  0  0
    9.6410   -3.6232   -0.8266 H   0  0  0  0  0
   11.5871   -1.8696   -2.4327 H   0  0  0  0  0
   11.7500   -4.7340   -1.2835 H   0  0  0  0  0
   13.0966   -3.7239   -1.7963 H   0  0  0  0  0
   12.3172   -3.8809   -4.1806 H   0  0  0  0  0
   10.9344   -4.8398   -3.6750 H   0  0  0  0  0
   12.5112   -6.6124   -2.7786 H   0  0  0  0  0
   13.8785   -5.6667   -3.3493 H   0  0  0  0  0
   13.3260   -6.5208   -6.6059 H   0  0  0  0  0
    6.5251    3.2731   -0.2104 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 15  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 14  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 15  1  0  0  0
 13 14  1  0  0  0
 13 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>
thromboxane A2

>  <PubChem CID>
5280497

>  <Formula>
C20H32O5

>  <Molecular Weight>
352.471000

>  <IUPAC Name>
(Z)-7-[(1S,2S,3R,5S)-3-[(E,3S)-3-hydroxyoct-1-enyl]-4,6-dioxabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCC(C=CC1C(C2CC(O2)O1)CC=CCCCC(=O)O)O

>  <Isomeric SMILES>
CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@@H]2C[C@@H](O2)O1)C/C=C\CCCC(=O)O)O

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

>  <InChI Key>
DSNBHJFQCNUKMA-SCKDECHMSA-N

