
 CHEMBL3577158

 84 83  0  0  0  0  0  0  0  0999 V2000
   10.4642   -3.7589    3.4565 C   0  0  0  0  0
    9.5513   -2.7202    2.8252 C   0  0  0  0  0
   10.1256   -1.3108    2.9642 C   0  0  0  0  0
    9.2037   -0.2713    2.3252 C   0  0  0  0  0
    9.7866    1.1372    2.4437 C   0  0  0  0  0
    8.8799    2.1711    1.7744 C   0  0  0  0  0
    9.4782    3.5750    1.8688 C   0  0  0  0  0
    8.6109    4.6008    1.1379 C   0  0  0  0  0
    9.2257    5.9686    1.2133 C   0  0  0  0  0
    9.8029    6.5826    0.1690 C   0  0  0  0  0
   10.4414    7.9390    0.2441 C   0  0  0  0  0
   11.9618    7.8342    0.1120 C   0  0  0  0  0
   12.6169    9.2147    0.1510 C   0  0  0  0  0
   14.1404    9.1127    0.0616 C   0  0  0  0  0
   14.7820   10.5000    0.0555 C   0  0  0  0  0
   16.3062   10.4164   -0.0204 C   0  0  0  0  0
   16.9233   11.8083   -0.0764 C   0  0  0  0  0
   18.4262   11.7306   -0.1415 C   0  0  0  0  0
   19.1333   11.2511    0.7345 O   0  0  0  0  0
   18.8859   12.3050   -1.2869 O   0  0  0  0  0
   20.3111   12.3282   -1.4520 C   0  0  0  0  0
   20.8971   13.7105   -1.1393 C   0  0  0  0  0
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   21.6989   20.7866    3.6890 N   0  0  0  0  0
   22.3185   13.6717   -1.3405 O   0  0  0  0  0
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    8.5655   -2.7696    3.3021 H   0  0  0  0  0
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    8.2201   -0.3037    2.8094 H   0  0  0  0  0
    9.0517   -0.5176    1.2672 H   0  0  0  0  0
   10.7787    1.1632    1.9764 H   0  0  0  0  0
    9.9209    1.3938    3.5015 H   0  0  0  0  0
    7.8914    2.1596    2.2493 H   0  0  0  0  0
    8.7362    1.9033    0.7205 H   0  0  0  0  0
   10.4868    3.5711    1.4357 H   0  0  0  0  0
    9.5846    3.8587    2.9236 H   0  0  0  0  0
    7.6110    4.6390    1.5861 H   0  0  0  0  0
    8.4770    4.2959    0.0927 H   0  0  0  0  0
    9.2000    6.4598    2.1840 H   0  0  0  0  0
    9.8355    6.0857   -0.7987 H   0  0  0  0  0
   10.1854    8.4364    1.1876 H   0  0  0  0  0
   10.0346    8.5610   -0.5620 H   0  0  0  0  0
   12.2220    7.3326   -0.8288 H   0  0  0  0  0
   12.3614    7.2154    0.9257 H   0  0  0  0  0
   12.3389    9.7289    1.0791 H   0  0  0  0  0
   12.2385    9.8216   -0.6806 H   0  0  0  0  0
   14.4219    8.5736   -0.8510 H   0  0  0  0  0
   14.5211    8.5328    0.9112 H   0  0  0  0  0
   14.4907   11.0442    0.9623 H   0  0  0  0  0
   14.4028   11.0726   -0.7998 H   0  0  0  0  0
   16.6068    9.8452   -0.9076 H   0  0  0  0  0
   16.6914    9.8706    0.8497 H   0  0  0  0  0
   16.6576   12.4003    0.8067 H   0  0  0  0  0
   16.5452   12.3526   -0.9499 H   0  0  0  0  0
   20.5176   12.0821   -2.5004 H   0  0  0  0  0
   20.8152   11.5460   -0.8707 H   0  0  0  0  0
   20.4984   14.4413   -1.8524 H   0  0  0  0  0
   21.0930   13.5767    1.0233 H   0  0  0  0  0
   19.5027   14.1755    0.4690 H   0  0  0  0  0
   22.9706   15.9533    2.0870 H   0  0  0  0  0
   21.5468   18.2146    3.6079 H   0  0  0  0  0
   19.8777   18.5432    3.0959 H   0  0  0  0  0
   22.2099   20.0499    1.7921 H   0  0  0  0  0
   17.5874   22.3999    2.7535 H   0  0  0  0  0
   17.7387   21.4690    1.2512 H   0  0  0  0  0
   18.6819   22.9862    1.4847 H   0  0  0  0  0
   20.8446   20.9136    4.2390 H   0  0  0  0  0
   21.9758   21.7323    3.4207 H   0  0  0  0  0
   22.7082   13.1316   -0.6312 H   0  0  0  0  0
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  1 37  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3577158

>  <PubChem CID>
122177506

>  <Formula>
C25H48NO9P

>  <Molecular Weight>
537.631000

>  <IUPAC Name>
[(2R)-3-[[(2S)-2-amino-3-methoxy-3-oxopropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C25H48NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)33-19-22(27)20-34-36(30,31)35-21-23(26)25(29)32-2/h10-11,22-23,27H,3-9,12-21,26H2,1-2H3,(H,30,31)/b11-10-/t22-,23+/m1/s1

>  <InChI Key>
QVEBZSGEOAIWGJ-MCNIBRDVSA-N

