
 CHEMBL3577138

 81 80  0  0  0  0  0  0  0  0999 V2000
   11.1781   -4.0844    3.1108 C   0  0  0  0  0
   10.2051   -3.0883    2.5010 C   0  0  0  0  0
   10.6912   -1.6502    2.6774 C   0  0  0  0  0
    9.7098   -0.6536    2.0590 C   0  0  0  0  0
   10.2050    0.7846    2.2150 C   0  0  0  0  0
    9.2391    1.7773    1.5665 C   0  0  0  0  0
    9.7514    3.2122    1.6954 C   0  0  0  0  0
    8.8245    4.2003    0.9859 C   0  0  0  0  0
    9.3581    5.6000    1.0884 C   0  0  0  0  0
    9.8943    6.2679    0.0553 C   0  0  0  0  0
   10.4507    7.6583    0.1546 C   0  0  0  0  0
   11.9740    7.6482    0.0134 C   0  0  0  0  0
   12.5430    9.0660    0.0616 C   0  0  0  0  0
   14.0698    9.0594   -0.0323 C   0  0  0  0  0
   14.6217   10.4845   -0.0414 C   0  0  0  0  0
   16.1487   10.5002   -0.1098 C   0  0  0  0  0
   16.6706   11.9299   -0.1754 C   0  0  0  0  0
   18.1761   11.9575   -0.2022 C   0  0  0  0  0
   18.8908   11.5905    0.7203 O   0  0  0  0  0
   18.6243   12.4906   -1.3724 O   0  0  0  0  0
   20.0474   12.6331   -1.4952 C   0  0  0  0  0
   20.4954   14.0800   -1.2522 C   0  0  0  0  0
   20.0703   14.6187    0.1191 C   0  0  0  0  0
   20.4036   15.9997    0.2100 O   0  0  0  0  0
   19.9711   16.7463    1.5606 P   0  0  0  0  0
   18.6413   16.3625    2.1185 O   0  0  0  0  0
   21.2188   16.4359    2.5149 O   0  0  0  0  0
   20.1740   18.3062    1.2514 O   0  0  0  0  0
   19.6779   19.2167    2.2242 C   0  0  0  0  0
   19.7867   20.6504    1.7020 C   0  0  0  0  0
   18.7009   20.8759    0.6452 C   0  0  0  0  0
   18.7572   20.5756   -0.5359 O   0  0  0  0  0
   17.5759   21.4396    1.1445 O   0  0  0  0  0
   19.6451   21.6294    2.8138 N   0  0  0  0  0
   21.9213   14.1578   -1.3976 O   0  0  0  0  0
   10.8121   -5.1062    2.9700 H   0  0  0  0  0
   11.2957   -3.9103    4.1851 H   0  0  0  0  0
   12.1636   -4.0086    2.6402 H   0  0  0  0  0
    9.2227   -3.2099    2.9719 H   0  0  0  0  0
   10.0837   -3.3118    1.4346 H   0  0  0  0  0
   11.6760   -1.5359    2.2080 H   0  0  0  0  0
   10.8148   -1.4308    3.7449 H   0  0  0  0  0
    8.7282   -0.7581    2.5369 H   0  0  0  0  0
    9.5774   -0.8825    0.9945 H   0  0  0  0  0
   11.1953    0.8827    1.7537 H   0  0  0  0  0
   10.3193    1.0227    3.2795 H   0  0  0  0  0
    8.2519    1.6951    2.0372 H   0  0  0  0  0
    9.1144    1.5260    0.5062 H   0  0  0  0  0
   10.7590    3.2792    1.2652 H   0  0  0  0  0
    9.8387    3.4772    2.7567 H   0  0  0  0  0
    7.8248    4.1706    1.4350 H   0  0  0  0  0
    8.7071    3.9093   -0.0653 H   0  0  0  0  0
    9.3064    6.0693    2.0688 H   0  0  0  0  0
    9.9526    5.7928   -0.9222 H   0  0  0  0  0
   10.1707    8.1212    1.1088 H   0  0  0  0  0
   10.0024    8.2700   -0.6373 H   0  0  0  0  0
   12.2592    7.1724   -0.9336 H   0  0  0  0  0
   12.4152    7.0475    0.8191 H   0  0  0  0  0
   12.2367    9.5551    0.9944 H   0  0  0  0  0
   12.1251    9.6545   -0.7642 H   0  0  0  0  0
   14.3824    8.5388   -0.9455 H   0  0  0  0  0
   14.4883    8.5053    0.8166 H   0  0  0  0  0
   14.2918   11.0127    0.8616 H   0  0  0  0  0
   14.2105   11.0282   -0.9008 H   0  0  0  0  0
   16.4916    9.9429   -0.9904 H   0  0  0  0  0
   16.5643    9.9886    0.7671 H   0  0  0  0  0
   16.3434   12.5155    0.6914 H   0  0  0  0  0
   16.2770   12.4357   -1.0649 H   0  0  0  0  0
   20.3135   12.3434   -2.5187 H   0  0  0  0  0
   20.5974   11.9373   -0.8490 H   0  0  0  0  0
   20.0646   14.7260   -2.0261 H   0  0  0  0  0
   20.5880   14.0847    0.9228 H   0  0  0  0  0
   18.9896   14.5219    0.2534 H   0  0  0  0  0
   22.0506   16.7144    2.0918 H   0  0  0  0  0
   20.2810   19.0937    3.1308 H   0  0  0  0  0
   18.6378   18.9684    2.4646 H   0  0  0  0  0
   20.7561   20.8211    1.2198 H   0  0  0  0  0
   16.9776   21.4851    0.3682 H   0  0  0  0  0
   18.6651   21.6033    3.1147 H   0  0  0  0  0
   19.7575   22.5676    2.4266 H   0  0  0  0  0
   22.3268   13.7437   -0.6163 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  6  7  1  0  0  0
  6 47  1  0  0  0
  6 48  1  0  0  0
  7  8  1  0  0  0
  7 49  1  0  0  0
  7 50  1  0  0  0
  8  9  1  0  0  0
  8 51  1  0  0  0
  8 52  1  0  0  0
  9 10  2  0  0  0
  9 53  1  0  0  0
 10 11  1  0  0  0
 10 54  1  0  0  0
 11 12  1  0  0  0
 11 55  1  0  0  0
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 12 13  1  0  0  0
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 14 15  1  0  0  0
 14 61  1  0  0  0
 14 62  1  0  0  0
 15 16  1  0  0  0
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 18 20  1  0  0  0
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 20 21  1  0  0  0
 21 22  1  0  0  0
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 22 35  1  0  0  0
 22 23  1  0  0  0
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 23 24  1  0  0  0
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 23 73  1  0  0  0
 24 25  1  0  0  0
 25 28  1  0  0  0
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 28 29  1  0  0  0
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 31 33  1  0  0  0
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 35 81  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577138

>  <PubChem CID>
122177490

>  <Formula>
C24H46NO9P

>  <Molecular Weight>
523.604000

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

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C24H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h9-10,21-22,26H,2-8,11-20,25H2,1H3,(H,28,29)(H,30,31)/b10-9-/t21-,22-/m0/s1

>  <InChI Key>
JZWNYZVVZXZRRH-QXLPFXRRSA-N

