
 CHEMBL153043

 75 74  0  0  0  0  0  0  0  0999 V2000
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   17.0593    9.4237   -1.0964 H   0  0  0  0  0
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   23.1622   15.5060   -0.8711 H   0  0  0  0  0
   22.2944   15.6955   -2.4335 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL153043

>  <PubChem CID>
44368508

>  <Formula>
C22H45O6PS

>  <Molecular Weight>
468.630000

>  <IUPAC Name>
[(2R)-3-dihydroxyphosphinothioyloxy-2-methoxypropyl] octadecanoate

>  <XlogP>
8.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=S)(O)O)OC

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=S)(O)O)OC

>  <InChI Std. ID>
InChI=1S/C22H45O6PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(23)27-19-21(26-2)20-28-29(24,25)30/h21H,3-20H2,1-2H3,(H2,24,25,30)/t21-/m1/s1

>  <InChI Key>
AYKYANCQUONAPE-OAQYLSRUSA-N

