
 CHEMBL523143

 58 59  0  0  0  0  0  0  0  0999 V2000
   -0.9105   -1.5511   -0.3987 C   0  0  0  0  0
   -1.2690   -0.1916    0.2057 C   0  0  0  0  0
   -0.2688    0.8062   -0.3927 C   0  0  0  0  0
    1.0198   -0.0335   -0.3883 C   0  0  0  0  0
    0.5556   -1.4363   -0.8215 C   0  0  0  0  0
    0.6527   -1.5828   -2.2408 O   0  0  0  0  0
    2.0418    0.4243   -1.2726 O   0  0  0  0  0
    2.7430    1.5668   -0.7730 C   0  0  0  0  0
    3.8708    1.9092   -1.7468 C   0  0  0  0  0
    3.3202    2.3880   -3.0998 C   0  0  0  0  0
    4.3540    2.3498   -4.0966 O   0  0  0  0  0
    4.6378    1.1222   -4.6361 C   0  0  0  0  0
    5.9595    0.9481   -5.0531 C   0  0  0  0  0
    6.3728   -0.2638   -5.6115 C   0  0  0  0  0
    5.4603   -1.3031   -5.7717 C   0  0  0  0  0
    4.1343   -1.1271   -5.3795 C   0  0  0  0  0
    3.7218    0.0851   -4.8180 C   0  0  0  0  0
    4.7010    2.9316   -1.1816 O   0  0  0  0  0
   -0.6745    1.3210   -1.7857 C   0  0  0  0  0
   -1.8796    2.2196   -1.7226 C   0  0  0  0  0
   -1.8042    3.5578   -1.6573 C   0  0  0  0  0
   -3.0032    4.4566   -1.5625 C   0  0  0  0  0
   -3.1346    5.0346   -0.1544 C   0  0  0  0  0
   -4.3550    5.9373   -0.0359 C   0  0  0  0  0
   -4.5135    6.4153    1.3780 C   0  0  0  0  0
   -5.1360    5.8522    2.2636 O   0  0  0  0  0
   -3.8426    7.5559    1.6211 O   0  0  0  0  0
   -1.0618   -0.2486    1.6186 O   0  0  0  0  0
   -1.0378   -2.3570    0.3322 H   0  0  0  0  0
   -1.5482   -1.7658   -1.2634 H   0  0  0  0  0
   -2.3148    0.0775    0.0343 H   0  0  0  0  0
   -0.1284    1.6663    0.2752 H   0  0  0  0  0
    1.4153   -0.1038    0.6344 H   0  0  0  0  0
    1.1778   -2.2167   -0.3723 H   0  0  0  0  0
    1.4742   -1.1082   -2.4811 H   0  0  0  0  0
    3.1647    1.3431    0.2143 H   0  0  0  0  0
    2.0620    2.4181   -0.6593 H   0  0  0  0  0
    4.5016    1.0238   -1.8841 H   0  0  0  0  0
    3.0303    3.4425   -3.0151 H   0  0  0  0  0
    2.4222    1.8548   -3.4204 H   0  0  0  0  0
    6.6760    1.7567   -4.9336 H   0  0  0  0  0
    7.4061   -0.3931   -5.9231 H   0  0  0  0  0
    5.7775   -2.2460   -6.2077 H   0  0  0  0  0
    3.4155   -1.9310   -5.5190 H   0  0  0  0  0
    2.6740    0.1867   -4.5581 H   0  0  0  0  0
    5.3702    3.1389   -1.8609 H   0  0  0  0  0
   -0.8999    0.4976   -2.4723 H   0  0  0  0  0
    0.1576    1.8733   -2.2373 H   0  0  0  0  0
   -2.8534    1.7341   -1.7217 H   0  0  0  0  0
   -0.8307    4.0454   -1.6504 H   0  0  0  0  0
   -3.9164    3.9096   -1.8267 H   0  0  0  0  0
   -2.8956    5.2650   -2.2957 H   0  0  0  0  0
   -2.2308    5.6004    0.1073 H   0  0  0  0  0
   -3.2096    4.2188    0.5773 H   0  0  0  0  0
   -5.2716    5.4047   -0.3152 H   0  0  0  0  0
   -4.2787    6.8026   -0.7042 H   0  0  0  0  0
   -4.0089    7.7319    2.5710 H   0  0  0  0  0
   -1.7803   -0.7875    1.9954 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  7  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 18  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 44  1  0  0  0
 17 45  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 21  2  0  0  0
 20 49  1  0  0  0
 21 22  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>
CHEMBL523143

>  <PubChem CID>
44564518

>  <Formula>
C21H30O7

>  <Molecular Weight>
394.464000

>  <IUPAC Name>
(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2R)-2-hydroxy-3-phenoxypropoxy]cyclopentyl]hept-5-enoic acid

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1C(C(C(C1O)OCC(COC2=CC=CC=C2)O)CC=CCCCC(=O)O)O

>  <Isomeric SMILES>
C1[C@@H]([C@@H]([C@H]([C@@H]1O)OC[C@H](COC2=CC=CC=C2)O)C/C=C\CCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C21H30O7/c22-15(13-27-16-8-4-3-5-9-16)14-28-21-17(18(23)12-19(21)24)10-6-1-2-7-11-20(25)26/h1,3-6,8-9,15,17-19,21-24H,2,7,10-14H2,(H,25,26)/b6-1-/t15-,17-,18-,19+,21+/m0/s1

>  <InChI Key>
HYMKBRFXEHNVOK-XSQAJQMISA-N

