
 CHEMBL3577156

 82 81  0  0  0  0  0  0  0  0999 V2000
   11.8749   -4.1800    1.5887 C   0  0  0  0  0
   10.8119   -3.1803    1.1629 C   0  0  0  0  0
   11.2489   -1.7432    1.4445 C   0  0  0  0  0
   10.1754   -0.7430    1.0133 C   0  0  0  0  0
   10.6187    0.6962    1.2767 C   0  0  0  0  0
    9.5576    1.6973    0.8167 C   0  0  0  0  0
   10.0133    3.1354    1.0635 C   0  0  0  0  0
    8.9931    4.1456    0.5365 C   0  0  0  0  0
    9.4754    5.5483    0.7674 C   0  0  0  0  0
    9.9569    6.3378   -0.2049 C   0  0  0  0  0
   10.4967    7.7182    0.0335 C   0  0  0  0  0
   12.0239    7.7138   -0.0438 C   0  0  0  0  0
   12.6014    9.1089    0.1900 C   0  0  0  0  0
   14.1303    9.0769    0.1864 C   0  0  0  0  0
   14.7134   10.4763    0.3751 C   0  0  0  0  0
   16.2414   10.4463    0.3788 C   0  0  0  0  0
   16.8131   11.8558    0.4913 C   0  0  0  0  0
   18.3183   11.8498    0.3500 C   0  0  0  0  0
   19.0564   11.8100    1.3329 O   0  0  0  0  0
   18.8744   11.8537   -0.8950 N   0  0  0  0  0
   18.2136   11.9670   -2.1841 C   0  0  0  0  0
   17.8843   13.4090   -2.5900 C   0  0  0  0  0
   19.1379   14.2425   -2.8524 C   0  0  0  0  0
   18.7240   15.5538   -3.2305 O   0  0  0  0  0
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   17.4173   20.0394   -1.8295 O   0  0  0  0  0
   19.0927   21.4576   -1.4388 O   0  0  0  0  0
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   17.0914   13.3798   -3.7854 O   0  0  0  0  0
   11.5428   -5.2005    1.3738 H   0  0  0  0  0
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    9.8791   -3.3973    1.6962 H   0  0  0  0  0
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   11.4548   -1.6233    2.5153 H   0  0  0  0  0
    9.2440   -0.9455    1.5555 H   0  0  0  0  0
    9.9628   -0.8716   -0.0550 H   0  0  0  0  0
   11.5599    0.8920    0.7484 H   0  0  0  0  0
   10.8149    0.8323    2.3472 H   0  0  0  0  0
    8.6174    1.5129    1.3502 H   0  0  0  0  0
    9.3580    1.5532   -0.2521 H   0  0  0  0  0
   10.9809    3.2997    0.5710 H   0  0  0  0  0
   10.1728    3.2903    2.1383 H   0  0  0  0  0
    8.0307    4.0143    1.0447 H   0  0  0  0  0
    8.8139    3.9705   -0.5313 H   0  0  0  0  0
    9.4496    5.9083    1.7939 H   0  0  0  0  0
   10.0000    5.9707   -1.2286 H   0  0  0  0  0
   10.1747    8.0957    1.0117 H   0  0  0  0  0
   10.0789    8.3957   -0.7205 H   0  0  0  0  0
   12.3474    7.3444   -1.0255 H   0  0  0  0  0
   12.4280    7.0216    0.7061 H   0  0  0  0  0
   12.2462    9.5014    1.1505 H   0  0  0  0  0
   12.2422    9.7895   -0.5915 H   0  0  0  0  0
   14.4874    8.6555   -0.7613 H   0  0  0  0  0
   14.4865    8.4180    0.9877 H   0  0  0  0  0
   14.3522   10.9052    1.3176 H   0  0  0  0  0
   14.3605   11.1281   -0.4335 H   0  0  0  0  0
   16.6037    9.9555   -0.5315 H   0  0  0  0  0
   16.6006    9.8381    1.2185 H   0  0  0  0  0
   16.5666   12.2891    1.4683 H   0  0  0  0  0
   16.3708   12.5200   -0.2560 H   0  0  0  0  0
   19.8882   11.8294   -0.8712 H   0  0  0  0  0
   17.2953   11.3719   -2.1741 H   0  0  0  0  0
   18.8706   11.5030   -2.9290 H   0  0  0  0  0
   17.2742   13.8989   -1.8236 H   0  0  0  0  0
   19.7228   13.8183   -3.6753 H   0  0  0  0  0
   19.7590   14.3020   -1.9533 H   0  0  0  0  0
   19.5593   16.3745   -5.5880 H   0  0  0  0  0
   20.5838   19.1680   -4.4976 H   0  0  0  0  0
   20.5836   19.1817   -2.7194 H   0  0  0  0  0
   18.2447   20.3355   -4.3532 H   0  0  0  0  0
   18.5919   21.4321   -0.5942 H   0  0  0  0  0
   20.4691   21.8483   -3.1949 H   0  0  0  0  0
   19.2162   22.4464   -4.0118 H   0  0  0  0  0
   16.9329   14.3146   -4.0174 H   0  0  0  0  0
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  2  3  1  0  0  0
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  3  4  1  0  0  0
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  6  7  1  0  0  0
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  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3577156

>  <PubChem CID>
122177504

>  <Formula>
C24H47N2O8P

>  <Molecular Weight>
522.620000

>  <IUPAC Name>
(2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-[[(Z)-octadec-9-enoyl]amino]propoxy]phosphoryl]oxypropanoic acid

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCCCCCC=CCCCCCCCC(=O)NCC(COP(=O)(O)OCC(C(=O)O)N)O

>  <Isomeric SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)NC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O

>  <InChI Std. ID>
InChI=1S/C24H47N2O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)26-18-21(27)19-33-35(31,32)34-20-22(25)24(29)30/h9-10,21-22,27H,2-8,11-20,25H2,1H3,(H,26,28)(H,29,30)(H,31,32)/b10-9-/t21-,22+/m1/s1

>  <InChI Key>
GLHIIVPBKPMJFL-YFKVPUFHSA-N

