
 (6E,8Z)-LTB4

 56 55  0  0  0  0  0  0  0  0999 V2000
   16.7894    7.3330    3.3235 C   0  0  0  0  0
   15.6593    6.5814    2.6384 C   0  0  0  0  0
   15.1376    7.3424    1.4197 C   0  0  0  0  0
   13.9916    6.5881    0.7431 C   0  0  0  0  0
   13.4401    7.3675   -0.4521 C   0  0  0  0  0
   12.2866    6.6406   -1.0841 C   0  0  0  0  0
   11.0086    7.0265   -0.9486 C   0  0  0  0  0
    9.8347    6.3063   -1.5540 C   0  0  0  0  0
    9.1545    5.2793   -0.6228 C   0  0  0  0  0
    8.7454    5.8397    0.7172 C   0  0  0  0  0
    7.5177    5.8449    1.2617 C   0  0  0  0  0
    7.2666    6.3900    2.5773 C   0  0  0  0  0
    6.0535    6.4151    3.1490 C   0  0  0  0  0
    5.8393    6.9535    4.4742 C   0  0  0  0  0
    4.6317    7.0123    5.0575 C   0  0  0  0  0
    4.3115    7.5394    6.4305 C   0  0  0  0  0
    5.5068    7.9776    7.2903 C   0  0  0  0  0
    5.0805    8.4446    8.6864 C   0  0  0  0  0
    6.2922    8.8207    9.5314 C   0  0  0  0  0
    5.8653    9.3019   10.8869 C   0  0  0  0  0
    5.6129   10.4545   11.1964 O   0  0  0  0  0
    5.7441    8.3036   11.7806 O   0  0  0  0  0
    3.4289    8.6431    6.2522 O   0  0  0  0  0
    8.0256    4.7257   -1.2981 O   0  0  0  0  0
   17.1458    6.7713    4.1927 H   0  0  0  0  0
   16.4538    8.3160    3.6691 H   0  0  0  0  0
   17.6340    7.4776    2.6424 H   0  0  0  0  0
   14.8456    6.4258    3.3565 H   0  0  0  0  0
   16.0173    5.5910    2.3342 H   0  0  0  0  0
   15.9528    7.4937    0.7018 H   0  0  0  0  0
   14.7912    8.3359    1.7299 H   0  0  0  0  0
   13.1898    6.4152    1.4726 H   0  0  0  0  0
   14.3434    5.6018    0.4148 H   0  0  0  0  0
   14.2233    7.5079   -1.2063 H   0  0  0  0  0
   13.1312    8.3696   -0.1294 H   0  0  0  0  0
   12.5284    5.7524   -1.6649 H   0  0  0  0  0
   10.7749    7.9116   -0.3592 H   0  0  0  0  0
   10.1397    5.7939   -2.4764 H   0  0  0  0  0
    9.1012    7.0548   -1.8825 H   0  0  0  0  0
    9.8502    4.4517   -0.4400 H   0  0  0  0  0
    9.5722    6.2451    1.2989 H   0  0  0  0  0
    6.6750    5.4130    0.7270 H   0  0  0  0  0
    8.1248    6.7891    3.1150 H   0  0  0  0  0
    5.1895    6.0176    2.6205 H   0  0  0  0  0
    6.7206    7.3177    4.9969 H   0  0  0  0  0
    3.7624    6.6421    4.5145 H   0  0  0  0  0
    3.7550    6.7628    6.9679 H   0  0  0  0  0
    6.0342    8.8064    6.8005 H   0  0  0  0  0
    6.2139    7.1450    7.3924 H   0  0  0  0  0
    4.5137    7.6497    9.1868 H   0  0  0  0  0
    4.4077    9.3074    8.6072 H   0  0  0  0  0
    6.8724    9.6200    9.0563 H   0  0  0  0  0
    6.9733    7.9705    9.6521 H   0  0  0  0  0
    5.4444    8.7526   12.5990 H   0  0  0  0  0
    3.8764    9.2744    5.6626 H   0  0  0  0  0
    7.4346    5.4653   -1.5179 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  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 24  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 12 13  2  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 15  2  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 23  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 54  1  0  0  0
 23 55  1  0  0  0
 24 56  1  0  0  0
M  END

>  <Chemical Name>
(6E,8Z)-LTB4

>  <PubChem CID>
9949656

>  <Formula>
C20H32O4

>  <Molecular Weight>
336.472000

>  <IUPAC Name>
(5S,6E,8Z,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O

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

>  <InChI Std. ID>
InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7-,9-6-,14-10+,15-11+/t18-,19-/m1/s1

>  <InChI Key>
VNYSSYRCGWBHLG-GEWAPNICSA-N

