
 CHEMBL518564

 83 82  0  0  0  0  0  0  0  0999 V2000
   -9.0223   -0.4235    2.8724 C   0  0  0  0  0
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    0.7468    0.2867    3.6280 C   0  0  0  0  0
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    2.9143    1.0484    2.5955 C   0  0  0  0  0
    4.0897    0.6840    1.7058 C   0  0  0  0  0
    5.3548    0.4783    2.1280 C   0  0  0  0  0
    5.9072    0.5564    3.5276 C   0  0  0  0  0
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   10.8480   -2.5926    6.8053 C   0  0  0  0  0
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    6.9568   -7.5619    7.6870 Na  0  0  0  0  0
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   -2.6865    1.9734    2.3970 H   0  0  0  0  0
   -0.6703   -0.0900    1.3556 H   0  0  0  0  0
   -2.1096   -0.4573    2.2628 H   0  0  0  0  0
    1.1443    0.3776    4.6399 H   0  0  0  0  0
    1.3766   -0.0927    1.5931 H   0  0  0  0  0
    2.2339   -0.9958    2.8324 H   0  0  0  0  0
    3.2386    1.2218    3.6258 H   0  0  0  0  0
    2.5025    2.0075    2.2542 H   0  0  0  0  0
    6.1108    0.2367    1.3793 H   0  0  0  0  0
    6.7405    1.2710    3.5202 H   0  0  0  0  0
    5.1750    0.9574    4.2319 H   0  0  0  0  0
    5.5985   -1.5468    3.9788 H   0  0  0  0  0
    7.1743   -1.1813    3.3118 H   0  0  0  0  0
    8.9577   -0.9238    4.7535 H   0  0  0  0  0
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    9.8470   -0.0088    6.8478 H   0  0  0  0  0
   12.2641   -4.2152    6.7657 H   0  0  0  0  0
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    8.0160   -2.5395    8.6802 H   0  0  0  0  0
   11.4305   -0.9623    5.9872 H   0  0  0  0  0
    5.1799   -1.4360    6.3744 H   0  0  0  0  0
    5.4579    0.3133    6.5003 H   0  0  0  0  0
    6.3600   -0.8168    7.5138 H   0  0  0  0  0
    3.1313   -0.2695    0.0284 H   0  0  0  0  0
    4.6727    0.4871   -0.3812 H   0  0  0  0  0
    3.2559    1.5004   -0.1018 H   0  0  0  0  0
   -2.2621   -0.0416    4.7198 H   0  0  0  0  0
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   -4.9946    2.0355   -1.7047 H   0  0  0  0  0
   -4.7885    0.2715   -1.6480 H   0  0  0  0  0
   -3.4479    1.3067   -2.1472 H   0  0  0  0  0
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   -7.6620   -0.2178   -0.3320 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2 37  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  6 36  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 47  1  0  0  0
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 20 21  1  0  0  0
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 23 24  2  0  0  0
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 24 25  1  0  0  0
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 27 28  1  0  0  0
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 28 30  2  0  0  0
 28 29  2  0  0  0
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 33 70  1  0  0  0
 33 71  1  0  0  0
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 36 80  1  0  0  0
 37 81  1  0  0  0
 37 82  1  0  0  0
 37 83  1  0  0  0
M  CHG  2  31  -1  38   1
M  END

>  <Chemical Name>
CHEMBL518564

>  <PubChem CID>
21774110

>  <Formula>
C31H45NaO5S

>  <Molecular Weight>
552.746000

>  <IUPAC Name>
sodium;[4-hydroxy-3-[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenyl]phenyl] sulfate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCC1=C(C=CC(=C1)OS(=O)(=O)[O-])O)C)C)C)C)C.[Na+]

>  <Isomeric SMILES>
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)OS(=O)(=O)[O-])O)/C)/C)/C)/C)C.[Na+]

>  <InChI Std. ID>
InChI=1S/C31H46O5S.Na/c1-24(2)11-7-12-25(3)13-8-14-26(4)15-9-16-27(5)17-10-18-28(6)19-20-29-23-30(21-22-31(29)32)36-37(33,34)35;/h11,13,15,17,19,21-23,32H,7-10,12,14,16,18,20H2,1-6H3,(H,33,34,35);/q;+1/p-1/b25-13+,26-15+,27-17+,28-19+;

>  <InChI Key>
LEWAKXCOPJBHOG-OTSBZYCPSA-M

