
 CHEMBL363946

 58 59  0  0  0  0  0  0  0  0999 V2000
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    5.8419    8.2652    0.2449 H   0  0  0  0  0
    4.7275    7.7287   -1.9045 H   0  0  0  0  0
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   -0.4271   -0.5489    2.1061 H   0  0  0  0  0
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  1 30  1  0  0  0
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  2 31  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL363946

>  <PubChem CID>
44393422

>  <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-4-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)CCCC=CCCC(=O)O)O

>  <Isomeric SMILES>
C1[C@@H]([C@@H]([C@H](O1)/C=C/[C@@H](COC2=CC=CC=C2)O)CCC/C=C\CCC(=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/h1,3-6,9-10,13-14,17,19-21,23-24H,2,7-8,11-12,15-16H2,(H,25,26)/b3-1-,14-13+/t17-,19-,20-,21+/m0/s1

>  <InChI Key>
ITIXNUZFXYCYOE-UXRIAZJMSA-N

