
 UNII-1GY0F1HMVT

 55 56  0  0  0  0  0  0  0  0999 V2000
   -1.1717   -0.9215    1.1253 C   0  0  0  0  0
   -1.8502    0.3520    0.6495 C   0  0  0  0  0
   -0.7141    1.1071   -0.0263 C   0  0  0  0  0
    0.4688    0.7296    0.8866 C   0  0  0  0  0
    0.1621   -0.5425    1.4963 O   0  0  0  0  0
    1.8275    0.6955    0.2396 C   0  0  0  0  0
    2.4843   -0.4275   -0.0960 C   0  0  0  0  0
    3.8459   -0.4807   -0.7198 C   0  0  0  0  0
    4.8069   -1.2359    0.2150 C   0  0  0  0  0
    6.1224   -1.2678   -0.3450 O   0  0  0  0  0
    7.0787   -1.9044    0.4020 C   0  0  0  0  0
    6.8904   -2.4637    1.6689 C   0  0  0  0  0
    7.9589   -3.0770    2.3231 C   0  0  0  0  0
    9.2164   -3.1420    1.7284 C   0  0  0  0  0
    9.4076   -2.5879    0.4642 C   0  0  0  0  0
    8.3412   -1.9713   -0.1939 C   0  0  0  0  0
    7.7178   -3.7590    3.8860 Cl  0  0  0  0  0
    3.6977   -1.1371   -1.9789 O   0  0  0  0  0
   -0.5225    0.6915   -1.5046 C   0  0  0  0  0
   -1.6755    1.0665   -2.4445 C   0  0  0  0  0
   -1.9564    2.5410   -2.4406 C   0  0  0  0  0
   -1.5913    3.3795   -3.4223 C   0  0  0  0  0
   -1.8400    4.8630   -3.3690 C   0  0  0  0  0
   -0.6239    5.6871   -3.7839 C   0  0  0  0  0
    0.5197    5.5756   -2.8136 C   0  0  0  0  0
    0.4601    5.3880   -1.6105 O   0  0  0  0  0
    1.7101    5.7818   -3.4142 O   0  0  0  0  0
   -2.3307    1.1070    1.7667 O   0  0  0  0  0
   -1.6602   -1.3716    1.9940 H   0  0  0  0  0
   -1.0951   -1.6665    0.3271 H   0  0  0  0  0
   -2.7117    0.1448    0.0124 H   0  0  0  0  0
   -0.8564    2.1928    0.0282 H   0  0  0  0  0
    0.5218    1.4434    1.7187 H   0  0  0  0  0
    2.2737    1.6633    0.0318 H   0  0  0  0  0
    2.0132   -1.3893    0.0984 H   0  0  0  0  0
    4.2383    0.5198   -0.9296 H   0  0  0  0  0
    4.4526   -2.2670    0.3443 H   0  0  0  0  0
    4.8314   -0.7200    1.1833 H   0  0  0  0  0
    5.9291   -2.4339    2.1697 H   0  0  0  0  0
   10.0455   -3.6196    2.2428 H   0  0  0  0  0
   10.3850   -2.6336   -0.0092 H   0  0  0  0  0
    8.4945   -1.5390   -1.1805 H   0  0  0  0  0
    3.6671   -2.0939   -1.8169 H   0  0  0  0  0
   -0.3563   -0.3903   -1.5775 H   0  0  0  0  0
    0.3841    1.1703   -1.8972 H   0  0  0  0  0
   -2.5896    0.5261   -2.1770 H   0  0  0  0  0
   -1.4165    0.7334   -3.4576 H   0  0  0  0  0
   -2.4826    2.9311   -1.5703 H   0  0  0  0  0
   -1.0761    2.9902   -4.2983 H   0  0  0  0  0
   -2.1696    5.1648   -2.3669 H   0  0  0  0  0
   -2.6623    5.0890   -4.0582 H   0  0  0  0  0
   -0.8995    6.7462   -3.8428 H   0  0  0  0  0
   -0.2841    5.3707   -4.7770 H   0  0  0  0  0
    2.3603    5.7091   -2.6846 H   0  0  0  0  0
   -1.6886    1.0137    2.4941 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 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 18  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 41  1  0  0  0
 16 42  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 24 53  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 54  1  0  0  0
 28 55  1  0  0  0
M  END

>  <Chemical Name>
UNII-1GY0F1HMVT

>  <PubChem CID>
59107184

>  <Formula>
C21H27ClO6

>  <Molecular Weight>
410.891000

>  <IUPAC Name>
(Z)-7-[(2R,3S,4R)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-hydroxyoxolan-3-yl]hept-4-enoic acid

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C(C(C(O1)C=CC(COC2=CC(=CC=C2)Cl)O)CCC=CCCC(=O)O)O

>  <Isomeric SMILES>
C1[C@@H]([C@@H]([C@H](O1)/C=C/[C@H](COC2=CC(=CC=C2)Cl)O)CC/C=C\CCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C21H27ClO6/c22-15-6-5-7-17(12-15)27-13-16(23)10-11-20-18(19(24)14-28-20)8-3-1-2-4-9-21(25)26/h1-2,5-7,10-12,16,18-20,23-24H,3-4,8-9,13-14H2,(H,25,26)/b2-1-,11-10+/t16-,18+,19+,20-/m1/s1

>  <InChI Key>
GLYAVTUPQOQHAD-MOBTWWNESA-N

