
 CHEMBL3577163

 78 77  0  0  0  0  0  0  0  0999 V2000
    8.1726   -2.6272    3.6867 C   0  0  0  0  0
    7.2687   -1.6707    2.9257 C   0  0  0  0  0
    7.8071   -0.2409    2.9642 C   0  0  0  0  0
    6.8974    0.7157    2.1917 C   0  0  0  0  0
    7.4521    2.1409    2.2029 C   0  0  0  0  0
    6.5702    3.0864    1.3856 C   0  0  0  0  0
    7.1400    4.4758    1.3708 C   0  0  0  0  0
    7.7187    5.0282    0.2935 C   0  0  0  0  0
    8.3079    6.4087    0.2703 C   0  0  0  0  0
    9.8352    6.3463    0.2231 C   0  0  0  0  0
   10.4479    7.7413    0.0950 C   0  0  0  0  0
   11.9759    7.6755    0.1027 C   0  0  0  0  0
   12.5924    9.0542   -0.1338 C   0  0  0  0  0
   14.1195    8.9906   -0.1142 C   0  0  0  0  0
   14.7329   10.3463   -0.4467 C   0  0  0  0  0
   16.2383   10.2667   -0.4405 C   0  0  0  0  0
   16.9076    9.8496    0.4945 O   0  0  0  0  0
   16.7487   10.7610   -1.6028 O   0  0  0  0  0
   18.1769   10.7108   -1.7284 C   0  0  0  0  0
   18.8353   12.0674   -1.4484 C   0  0  0  0  0
   18.4648   12.6475   -0.0791 C   0  0  0  0  0
   19.0775   13.9233    0.0794 O   0  0  0  0  0
   18.9070   14.6134    1.5159 P   0  0  0  0  0
   17.5259   14.5967    2.0804 O   0  0  0  0  0
   19.9998   13.8174    2.3754 O   0  0  0  0  0
   19.5967   16.0536    1.3717 O   0  0  0  0  0
   19.2739   17.0654    2.3286 C   0  0  0  0  0
   20.1099   16.8166    3.5837 C   0  0  0  0  0
   19.5661   18.4428    1.6920 C   0  0  0  0  0
   18.5376   18.6927    0.5798 C   0  0  0  0  0
   18.5866   18.2838   -0.5685 O   0  0  0  0  0
   17.4762   19.4277    0.9888 O   0  0  0  0  0
   19.5262   19.5619    2.6734 N   0  0  0  0  0
   20.2599   11.9176   -1.5557 O   0  0  0  0  0
    7.7724   -3.6447    3.6398 H   0  0  0  0  0
    8.2491   -2.3400    4.7402 H   0  0  0  0  0
    9.1804   -2.6385    3.2593 H   0  0  0  0  0
    6.2630   -1.7022    3.3606 H   0  0  0  0  0
    7.1836   -2.0080    1.8861 H   0  0  0  0  0
    8.8154   -0.2179    2.5329 H   0  0  0  0  0
    7.8935    0.0935    4.0052 H   0  0  0  0  0
    5.8936    0.7084    2.6334 H   0  0  0  0  0
    6.7979    0.3689    1.1558 H   0  0  0  0  0
    8.4699    2.1388    1.7919 H   0  0  0  0  0
    7.5256    2.4991    3.2375 H   0  0  0  0  0
    5.5611    3.1251    1.8126 H   0  0  0  0  0
    6.4650    2.7033    0.3630 H   0  0  0  0  0
    7.0765    5.0381    2.3002 H   0  0  0  0  0
    7.7890    4.4589   -0.6315 H   0  0  0  0  0
    7.9875    6.9838    1.1475 H   0  0  0  0  0
    7.9229    6.9355   -0.6110 H   0  0  0  0  0
   10.1587    5.7289   -0.6247 H   0  0  0  0  0
   10.2115    5.8614    1.1331 H   0  0  0  0  0
   10.1044    8.3761    0.9208 H   0  0  0  0  0
   10.1021    8.2059   -0.8364 H   0  0  0  0  0
   12.3191    6.9845   -0.6769 H   0  0  0  0  0
   12.3208    7.2751    1.0639 H   0  0  0  0  0
   12.2444    9.7536    0.6361 H   0  0  0  0  0
   12.2526    9.4430   -1.1015 H   0  0  0  0  0
   14.4721    8.2437   -0.8366 H   0  0  0  0  0
   14.4614    8.6563    0.8733 H   0  0  0  0  0
   14.4320   11.1116    0.2770 H   0  0  0  0  0
   14.3880   10.6755   -1.4340 H   0  0  0  0  0
   18.3989   10.4142   -2.7606 H   0  0  0  0  0
   18.6222    9.9228   -1.1074 H   0  0  0  0  0
   18.5347   12.7842   -2.2212 H   0  0  0  0  0
   18.8193   11.9891    0.7210 H   0  0  0  0  0
   17.3823   12.7773    0.0097 H   0  0  0  0  0
   20.8783   13.8993    1.9631 H   0  0  0  0  0
   18.2091   17.0008    2.5826 H   0  0  0  0  0
   21.1793   16.8162    3.3466 H   0  0  0  0  0
   19.8813   15.8359    4.0126 H   0  0  0  0  0
   19.9183   17.5625    4.3603 H   0  0  0  0  0
   20.5557   18.4468    1.2197 H   0  0  0  0  0
   16.9067   19.4733    0.1910 H   0  0  0  0  0
   18.5447   19.6914    2.9405 H   0  0  0  0  0
   19.7641   20.4246    2.1816 H   0  0  0  0  0
   20.5686   11.4264   -0.7748 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7  8  2  0  0  0
  7 48  1  0  0  0
  8  9  1  0  0  0
  8 49  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
  9 51  1  0  0  0
 10 11  1  0  0  0
 10 52  1  0  0  0
 10 53  1  0  0  0
 11 12  1  0  0  0
 11 54  1  0  0  0
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 12 13  1  0  0  0
 12 56  1  0  0  0
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 13 14  1  0  0  0
 13 58  1  0  0  0
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 14 15  1  0  0  0
 14 60  1  0  0  0
 14 61  1  0  0  0
 15 16  1  0  0  0
 15 62  1  0  0  0
 15 63  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 64  1  0  0  0
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 20 34  1  0  0  0
 20 21  1  0  0  0
 20 66  1  0  0  0
 21 22  1  0  0  0
 21 67  1  0  0  0
 21 68  1  0  0  0
 22 23  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
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 26 27  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 27 70  1  0  0  0
 28 71  1  0  0  0
 28 72  1  0  0  0
 28 73  1  0  0  0
 29 33  1  0  0  0
 29 30  1  0  0  0
 29 74  1  0  0  0
 30 32  1  0  0  0
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 32 75  1  0  0  0
 33 76  1  0  0  0
 33 77  1  0  0  0
 34 78  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577163

>  <PubChem CID>
122177509

>  <Formula>
C23H44NO9P

>  <Molecular Weight>
509.577000

>  <IUPAC Name>
(2S,3S)-2-amino-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxybutanoic acid

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C23H44NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(26)31-17-20(25)18-32-34(29,30)33-19(2)22(24)23(27)28/h8-9,19-20,22,25H,3-7,10-18,24H2,1-2H3,(H,27,28)(H,29,30)/b9-8-/t19-,20+,22-/m0/s1

>  <InChI Key>
CININUZNJQAHLY-BUELGENWSA-N

