
 CHEMBL264554

 56 56  0  0  0  0  0  0  0  0999 V2000
    0.3866    0.0826    1.8759 C   0  0  0  0  0
    1.8720   -0.2310    1.8023 C   0  0  0  0  0
    2.6925    1.0127    1.4601 C   0  0  0  0  0
    4.1795    0.6751    1.3429 C   0  0  0  0  0
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    6.5102    1.6232    0.8695 C   0  0  0  0  0
    6.8308    0.7031   -0.2779 C   0  0  0  0  0
    7.3931    1.0423   -1.4517 C   0  0  0  0  0
    7.6711    0.1100   -2.5976 C   0  0  0  0  0
    9.1512   -0.1543   -2.9234 C   0  0  0  0  0
    9.0290   -1.4779   -3.6678 C   0  0  0  0  0
    7.9324   -2.1968   -2.8954 C   0  0  0  0  0
    7.0509   -1.1760   -2.3965 O   0  0  0  0  0
    8.6180   -1.2334   -5.0183 O   0  0  0  0  0
   10.0421   -0.2567   -1.6670 C   0  0  0  0  0
   11.4856   -0.5306   -1.9932 C   0  0  0  0  0
   12.4571    0.3906   -1.8983 C   0  0  0  0  0
   13.8973    0.1205   -2.2277 C   0  0  0  0  0
   14.3264    0.8989   -3.4704 C   0  0  0  0  0
   15.7800    0.6167   -3.8253 C   0  0  0  0  0
   16.1664    1.3560   -5.0715 C   0  0  0  0  0
   16.0591    0.9473   -6.2156 O   0  0  0  0  0
   16.6285    2.5952   -4.8218 O   0  0  0  0  0
    7.1874    2.8669    0.7082 O   0  0  0  0  0
   -0.1786   -0.8201    2.1275 H   0  0  0  0  0
    0.0178    0.4572    0.9158 H   0  0  0  0  0
    0.1821    0.8372    2.6417 H   0  0  0  0  0
    2.0370   -1.0071    1.0455 H   0  0  0  0  0
    2.2025   -0.6410    2.7639 H   0  0  0  0  0
    2.5455    1.7759    2.2334 H   0  0  0  0  0
    2.3382    1.4377    0.5131 H   0  0  0  0  0
    4.3066   -0.0953    0.5739 H   0  0  0  0  0
    4.5371    0.2509    2.2891 H   0  0  0  0  0
    4.8606    2.6814    1.7641 H   0  0  0  0  0
    4.6417    2.3603    0.0607 H   0  0  0  0  0
    6.8786    1.1762    1.8001 H   0  0  0  0  0
    6.5581   -0.3394   -0.1183 H   0  0  0  0  0
    7.6509    2.0839   -1.6355 H   0  0  0  0  0
    7.1811    0.5383   -3.4822 H   0  0  0  0  0
    9.5329    0.6454   -3.5709 H   0  0  0  0  0
    9.9475   -2.0658   -3.7213 H   0  0  0  0  0
    7.3528   -2.8872   -3.5148 H   0  0  0  0  0
    8.3322   -2.7370   -2.0317 H   0  0  0  0  0
    7.6546   -1.0884   -5.0278 H   0  0  0  0  0
    9.6865   -1.0435   -0.9909 H   0  0  0  0  0
    9.9833    0.6804   -1.0995 H   0  0  0  0  0
   11.7379   -1.5392   -2.3137 H   0  0  0  0  0
   12.2161    1.4014   -1.5734 H   0  0  0  0  0
   14.0634   -0.9516   -2.3862 H   0  0  0  0  0
   14.5129    0.4135   -1.3691 H   0  0  0  0  0
   14.1886    1.9760   -3.3057 H   0  0  0  0  0
   13.6827    0.6323   -4.3194 H   0  0  0  0  0
   15.9440   -0.4523   -4.0024 H   0  0  0  0  0
   16.4537    0.9066   -3.0110 H   0  0  0  0  0
   16.8134    2.9629   -5.7113 H   0  0  0  0  0
    8.1368    2.6602    0.6830 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 24  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
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 15 46  1  0  0  0
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 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
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 21 23  1  0  0  0
 21 22  2  0  0  0
 23 55  1  0  0  0
 24 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL264554

>  <PubChem CID>
44393475

>  <Formula>
C19H32O5

>  <Molecular Weight>
340.460000

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

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCC(C=CC1C(C(CO1)O)CC=CCCCC(=O)O)O

>  <Isomeric SMILES>
CCCCC[C@H](/C=C/[C@@H]1[C@H]([C@H](CO1)O)C/C=C\CCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C19H32O5/c1-2-3-6-9-15(20)12-13-18-16(17(21)14-24-18)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-/m1/s1

>  <InChI Key>
TWSDSASWLWRVDC-SLQLHLDPSA-N

