
 CHEMBL273444

 58 59  0  0  0  0  0  0  0  0999 V2000
   -1.0788   -1.2372   -0.2614 C   0  0  0  0  0
   -1.3602    0.0601    0.4813 C   0  0  0  0  0
   -0.3159    1.0074   -0.0956 C   0  0  0  0  0
    0.8789    0.0465   -0.2332 C   0  0  0  0  0
    0.3377   -1.2611   -0.5084 O   0  0  0  0  0
    1.9373    0.4293   -1.2337 C   0  0  0  0  0
    2.2801   -0.2830   -2.3214 C   0  0  0  0  0
    3.3095    0.0425   -3.3723 C   0  0  0  0  0
    3.8823    1.4773   -3.4020 C   0  0  0  0  0
    4.1127    1.9140   -4.7535 O   0  0  0  0  0
    3.0250    2.3167   -5.4800 C   0  0  0  0  0
    3.1550    2.1703   -6.8633 C   0  0  0  0  0
    2.1198    2.5511   -7.7190 C   0  0  0  0  0
    0.9508    3.0967   -7.1942 C   0  0  0  0  0
    0.8209    3.2615   -5.8165 C   0  0  0  0  0
    1.8561    2.8739   -4.9597 C   0  0  0  0  0
    4.3913   -0.8811   -3.2017 O   0  0  0  0  0
   -0.7584    1.6423   -1.4315 C   0  0  0  0  0
   -1.9487    2.5500   -1.2722 C   0  0  0  0  0
   -1.8610    3.8863   -1.1814 C   0  0  0  0  0
   -3.0469    4.7892   -0.9888 C   0  0  0  0  0
   -3.0365    5.4039    0.4122 C   0  0  0  0  0
   -4.2486    6.3074    0.6401 C   0  0  0  0  0
   -4.2456    6.8863    2.0501 C   0  0  0  0  0
   -5.4419    7.7667    2.2631 C   0  0  0  0  0
   -5.5119    8.9582    2.0196 O   0  0  0  0  0
   -6.5085    7.0926    2.7333 O   0  0  0  0  0
   -1.1329   -0.1031    1.8865 O   0  0  0  0  0
   -1.3485   -2.1280    0.3129 H   0  0  0  0  0
   -1.5839   -1.2672   -1.2318 H   0  0  0  0  0
   -2.3962    0.3854    0.3658 H   0  0  0  0  0
   -0.0592    1.8076    0.6106 H   0  0  0  0  0
    1.3787   -0.0389    0.7408 H   0  0  0  0  0
    2.4561    1.3562   -1.0034 H   0  0  0  0  0
    1.7502   -1.2183   -2.5029 H   0  0  0  0  0
    2.8615   -0.1891   -4.3455 H   0  0  0  0  0
    4.8655    1.4885   -2.9161 H   0  0  0  0  0
    3.2778    2.2118   -2.8662 H   0  0  0  0  0
    4.0678    1.7480   -7.2762 H   0  0  0  0  0
    2.2296    2.4252   -8.7927 H   0  0  0  0  0
    0.1458    3.4013   -7.8578 H   0  0  0  0  0
   -0.0845    3.7023   -5.4063 H   0  0  0  0  0
    1.7212    3.0472   -3.8987 H   0  0  0  0  0
    4.0074   -1.7696   -3.1182 H   0  0  0  0  0
   -1.0034    0.8759   -2.1765 H   0  0  0  0  0
    0.0704    2.2228   -1.8552 H   0  0  0  0  0
   -2.9270    2.0754   -1.2235 H   0  0  0  0  0
   -0.8874    4.3706   -1.2266 H   0  0  0  0  0
   -3.9823    4.2379   -1.1448 H   0  0  0  0  0
   -3.0143    5.5795   -1.7481 H   0  0  0  0  0
   -2.1160    5.9836    0.5573 H   0  0  0  0  0
   -3.0328    4.6049    1.1648 H   0  0  0  0  0
   -5.1725    5.7384    0.4769 H   0  0  0  0  0
   -4.2490    7.1220   -0.0949 H   0  0  0  0  0
   -3.3465    7.4873    2.2287 H   0  0  0  0  0
   -4.2460    6.0928    2.8064 H   0  0  0  0  0
   -7.2076    7.7750    2.8088 H   0  0  0  0  0
   -0.4216   -0.7577    2.0104 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 18  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 17  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 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 16  2  0  0  0
 15 42  1  0  0  0
 16 43  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 20  2  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 24 56  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 57  1  0  0  0
 28 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL273444

>  <PubChem CID>
44393607

>  <Formula>
C22H30O6

>  <Molecular Weight>
390.476000

>  <IUPAC Name>
(Z)-8-[(2R,3S,4R)-4-hydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]oxolan-3-yl]oct-6-enoic acid

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C(C(C(O1)C=CC(COC2=CC=CC=C2)O)CC=CCCCCC(=O)O)O

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

>  <InChI Std. ID>
InChI=1S/C22H30O6/c23-17(15-27-18-9-5-4-6-10-18)13-14-21-19(20(24)16-28-21)11-7-2-1-3-8-12-22(25)26/h2,4-7,9-10,13-14,17,19-21,23-24H,1,3,8,11-12,15-16H2,(H,25,26)/b7-2-,14-13+/t17-,19-,20-,21+/m0/s1

>  <InChI Key>
OKNROEDYSYFECH-NUPPDMPBSA-N

