
 CHEMBL414841

 57 57  0  0  0  0  0  0  0  0999 V2000
    1.3456   -0.7311    2.9396 C   0  0  0  0  0
    2.8426   -0.6853    2.6807 C   0  0  0  0  0
    3.2683    0.6545    2.0800 C   0  0  0  0  0
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    6.4821   -1.5650   -1.7099 O   0  0  0  0  0
    8.9743   -0.9313   -4.8782 O   0  0  0  0  0
   10.2383    0.2940   -1.5329 C   0  0  0  0  0
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   14.3536    1.2223   -3.7358 C   0  0  0  0  0
   15.8307    1.0040   -4.0342 C   0  0  0  0  0
   16.1051    1.2336   -5.4905 C   0  0  0  0  0
   16.0261    0.3998   -6.3775 O   0  0  0  0  0
   16.4181    2.5118   -5.7683 O   0  0  0  0  0
    7.0119    3.4012    0.4454 O   0  0  0  0  0
    1.0659   -1.6964    3.3733 H   0  0  0  0  0
    0.7837   -0.6018    2.0092 H   0  0  0  0  0
    1.0433    0.0563    3.6370 H   0  0  0  0  0
    3.1137   -1.5019    2.0011 H   0  0  0  0  0
    3.3772   -0.8569    3.6223 H   0  0  0  0  0
    3.0171    1.4663    2.7732 H   0  0  0  0  0
    2.7109    0.8354    1.1529 H   0  0  0  0  0
    5.0037   -0.1526    1.1038 H   0  0  0  0  0
    5.3287    0.4977    2.7121 H   0  0  0  0  0
    4.9402    2.8258    1.8516 H   0  0  0  0  0
    4.6364    2.1967    0.2502 H   0  0  0  0  0
    7.2742    1.8998    1.7941 H   0  0  0  0  0
    7.1741    0.0485    0.1908 H   0  0  0  0  0
    7.3912    2.3578   -1.8109 H   0  0  0  0  0
    7.3082    0.5918   -3.4230 H   0  0  0  0  0
    9.6377    1.0628   -3.4662 H   0  0  0  0  0
   10.4895   -1.4833   -3.6310 H   0  0  0  0  0
    8.1111   -2.8266   -3.4493 H   0  0  0  0  0
    9.0766   -2.5354   -1.9511 H   0  0  0  0  0
    9.1529   -1.7504   -5.3750 H   0  0  0  0  0
    9.9257   -0.4593   -0.7995 H   0  0  0  0  0
   10.1047    1.2665   -1.0424 H   0  0  0  0  0
   12.0605   -0.9317   -1.8471 H   0  0  0  0  0
   12.2153    2.1332   -1.9651 H   0  0  0  0  0
   14.3271   -0.1265   -2.0473 H   0  0  0  0  0
   14.6051    1.5552   -1.6101 H   0  0  0  0  0
   14.0804    2.2606   -3.9649 H   0  0  0  0  0
   13.7475    0.5906   -4.3989 H   0  0  0  0  0
   16.1377   -0.0199   -3.7917 H   0  0  0  0  0
   16.4622    1.6708   -3.4363 H   0  0  0  0  0
   16.5407    2.5223   -6.7409 H   0  0  0  0  0
    7.9700    3.4255    0.2860 H   0  0  0  0  0
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  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
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M  END

>  <Chemical Name>
CHEMBL414841

>  <PubChem CID>
25244302

>  <Formula>
C20H32O5

>  <Molecular Weight>
352.471000

>  <IUPAC Name>
(E)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCC(C=CC1C(C(CC1=O)O)CC=CCCCC(=O)O)O

>  <Isomeric SMILES>
CCCCC[C@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)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(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4+,13-12+/t15-,16-,17-,18+/m1/s1

>  <InChI Key>
BHMBVRSPMRCCGG-FNLGWFRMSA-N

