
 18S-Resolvin E1

 55 54  0  0  0  0  0  0  0  0999 V2000
   -6.9557    7.3713    9.7895 C   0  0  0  0  0
   -7.6867    6.1633    9.2247 C   0  0  0  0  0
   -8.1142    6.3177    7.7584 C   0  0  0  0  0
   -6.9502    6.4784    6.8144 C   0  0  0  0  0
   -6.5439    5.6009    5.8834 C   0  0  0  0  0
   -5.4100    5.8406    5.0205 C   0  0  0  0  0
   -4.9603    4.9184    4.1571 C   0  0  0  0  0
   -3.7908    5.1206    3.2320 C   0  0  0  0  0
   -2.4950    4.3910    3.6483 C   0  0  0  0  0
   -2.6772    2.9133    3.8905 C   0  0  0  0  0
   -2.1155    1.8952    3.2175 C   0  0  0  0  0
   -2.3702    0.5152    3.5666 C   0  0  0  0  0
   -1.8601   -0.5248    2.8901 C   0  0  0  0  0
   -2.1279   -1.8951    3.2683 C   0  0  0  0  0
   -1.6494   -2.9501    2.5901 C   0  0  0  0  0
   -1.8567   -4.4061    2.9092 C   0  0  0  0  0
   -2.6464   -4.7221    4.1884 C   0  0  0  0  0
   -2.7334   -6.2282    4.4589 C   0  0  0  0  0
   -3.4821   -6.5103    5.7562 C   0  0  0  0  0
   -3.5521   -7.9862    6.0172 C   0  0  0  0  0
   -4.4305   -8.7443    5.6433 O   0  0  0  0  0
   -2.4921   -8.4438    6.7084 O   0  0  0  0  0
   -2.5236   -4.9821    1.7900 O   0  0  0  0  0
   -1.5011    4.6146    2.6489 O   0  0  0  0  0
   -8.8980    5.1826    7.3973 O   0  0  0  0  0
   -6.7583    7.2242   10.8563 H   0  0  0  0  0
   -7.5543    8.2805    9.6774 H   0  0  0  0  0
   -5.9922    7.5258    9.2947 H   0  0  0  0  0
   -8.5794    5.9703    9.8335 H   0  0  0  0  0
   -7.0568    5.2714    9.3396 H   0  0  0  0  0
   -8.7652    7.1931    7.6554 H   0  0  0  0  0
   -6.4135    7.4201    6.9151 H   0  0  0  0  0
   -7.0758    4.6613    5.7522 H   0  0  0  0  0
   -4.9136    6.8063    5.0920 H   0  0  0  0  0
   -5.4609    3.9543    4.0853 H   0  0  0  0  0
   -3.5674    6.1906    3.1250 H   0  0  0  0  0
   -4.0902    4.7966    2.2263 H   0  0  0  0  0
   -2.1147    4.8380    4.5745 H   0  0  0  0  0
   -3.3266    2.6822    4.7337 H   0  0  0  0  0
   -1.4386    2.0869    2.3890 H   0  0  0  0  0
   -3.0112    0.3364    4.4279 H   0  0  0  0  0
   -1.2199   -0.3567    2.0267 H   0  0  0  0  0
   -2.7476   -2.0427    4.1496 H   0  0  0  0  0
   -1.0308   -2.7772    1.7098 H   0  0  0  0  0
   -0.8698   -4.8785    2.9765 H   0  0  0  0  0
   -3.6682   -4.3302    4.1021 H   0  0  0  0  0
   -2.1716   -4.2328    5.0478 H   0  0  0  0  0
   -1.7234   -6.6527    4.5154 H   0  0  0  0  0
   -3.2399   -6.7338    3.6277 H   0  0  0  0  0
   -4.5074   -6.1252    5.7121 H   0  0  0  0  0
   -3.0008   -6.0193    6.6101 H   0  0  0  0  0
   -2.6566   -9.4072    6.7843 H   0  0  0  0  0
   -3.3420   -4.4745    1.6524 H   0  0  0  0  0
   -1.8700    4.3093    1.8032 H   0  0  0  0  0
   -8.3947    4.3918    7.6525 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 25  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 24  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 23  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 48  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 22  1  0  0  0
 20 21  2  0  0  0
 22 52  1  0  0  0
 23 53  1  0  0  0
 24 54  1  0  0  0
 25 55  1  0  0  0
M  END

>  <Chemical Name>
18S-Resolvin E1

>  <PubChem CID>
52921890

>  <Formula>
C20H30O5

>  <Molecular Weight>
350.455000

>  <IUPAC Name>
(5S,6Z,8E,10E,12R,14Z,16E,18S)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoic acid

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18-,19+/m0/s1

>  <InChI Key>
AOPOCGPBAIARAV-JJVMZPRHSA-N

