
 CHEMBL3813812

 86 86  0  0  0  0  0  0  0  0999 V2000
   14.7460   -4.1558    3.0203 C   0  0  0  0  0
   13.4811   -3.4215    2.6056 C   0  0  0  0  0
   13.6262   -1.9115    2.7886 C   0  0  0  0  0
   12.3541   -1.1752    2.3661 C   0  0  0  0  0
   12.5140    0.3367    2.5228 C   0  0  0  0  0
   11.2622    1.0831    2.0591 C   0  0  0  0  0
   11.4498    2.5945    2.1885 C   0  0  0  0  0
   10.2452    3.3614    1.6424 C   0  0  0  0  0
   10.4787    4.8408    1.7468 C   0  0  0  0  0
   10.7625    5.6253    0.6957 C   0  0  0  0  0
   11.0447    7.0950    0.8061 C   0  0  0  0  0
   12.5111    7.3943    0.4861 C   0  0  0  0  0
   12.8108    8.8859    0.6297 C   0  0  0  0  0
   14.2679    9.2055    0.2906 C   0  0  0  0  0
   14.5365   10.7041    0.4272 C   0  0  0  0  0
   15.9687   11.0676    0.0366 C   0  0  0  0  0
   16.1823   12.5748    0.1331 C   0  0  0  0  0
   17.5979   12.9754   -0.1867 C   0  0  0  0  0
   18.3284   13.5688    0.5946 O   0  0  0  0  0
   17.9254   12.6339   -1.4656 O   0  0  0  0  0
   19.2263   13.0773   -1.8709 C   0  0  0  0  0
   19.6844   12.2121   -3.0143 C   0  0  0  0  0
   20.4423   12.7267   -3.9958 C   0  0  0  0  0
   20.8815   14.1651   -4.0275 C   0  0  0  0  0
   20.5534   14.8857   -2.8321 O   0  0  0  0  0
   19.2531   14.5712   -2.2902 C   0  0  0  0  0
   18.1354   15.0104   -3.2547 C   0  0  0  0  0
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   15.6271   14.9254   -3.7505 P   0  0  0  0  0
   15.6963   16.0384   -4.7412 O   0  0  0  0  0
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   14.2927   14.8517   -2.8633 O   0  0  0  0  0
   13.0795   15.1627   -3.5403 C   0  0  0  0  0
   11.8961   15.1026   -2.5732 C   0  0  0  0  0
   11.9841   16.2902   -1.6121 C   0  0  0  0  0
   12.6165   16.3354   -0.5699 O   0  0  0  0  0
   11.2921   17.3745   -2.0323 O   0  0  0  0  0
   10.6063   15.1257   -3.3128 N   0  0  0  0  0
   14.6231   -5.2336    2.8754 H   0  0  0  0  0
   14.9740   -3.9784    4.0762 H   0  0  0  0  0
   15.6033   -3.8283    2.4236 H   0  0  0  0  0
   12.6382   -3.7900    3.2017 H   0  0  0  0  0
   13.2612   -3.6495    1.5562 H   0  0  0  0  0
   14.4743   -1.5505    2.1938 H   0  0  0  0  0
   13.8498   -1.6866    3.8386 H   0  0  0  0  0
   11.5082   -1.5208    2.9726 H   0  0  0  0  0
   12.1223   -1.4137    1.3209 H   0  0  0  0  0
   13.3781    0.6748    1.9376 H   0  0  0  0  0
   12.7205    0.5794    3.5723 H   0  0  0  0  0
   10.3976    0.7658    2.6544 H   0  0  0  0  0
   11.0492    0.8265    1.0143 H   0  0  0  0  0
   12.3535    2.8961    1.6431 H   0  0  0  0  0
   11.6122    2.8546    3.2423 H   0  0  0  0  0
    9.3418    3.1039    2.2075 H   0  0  0  0  0
   10.0604    3.0726    0.6005 H   0  0  0  0  0
   10.4341    5.2691    2.7462 H   0  0  0  0  0
   10.8175    5.1932   -0.3017 H   0  0  0  0  0
   10.8026    7.4610    1.8114 H   0  0  0  0  0
   10.3907    7.6308    0.1078 H   0  0  0  0  0
   12.7428    7.0684   -0.5359 H   0  0  0  0  0
   13.1635    6.8243    1.1600 H   0  0  0  0  0
   12.5955    9.2055    1.6568 H   0  0  0  0  0
   12.1475    9.4566   -0.0317 H   0  0  0  0  0
   14.4867    8.8823   -0.7343 H   0  0  0  0  0
   14.9363    8.6471    0.9571 H   0  0  0  0  0
   14.3491   11.0154    1.4624 H   0  0  0  0  0
   13.8353   11.2594   -0.2078 H   0  0  0  0  0
   16.1716   10.7246   -0.9852 H   0  0  0  0  0
   16.6799   10.5474    0.6902 H   0  0  0  0  0
   15.9625   12.9163    1.1518 H   0  0  0  0  0
   15.5102   13.1181   -0.5403 H   0  0  0  0  0
   19.9525   12.9025   -1.0643 H   0  0  0  0  0
   19.4221   11.1591   -3.0095 H   0  0  0  0  0
   20.7751   12.0927   -4.8130 H   0  0  0  0  0
   21.9688   14.2131   -4.1436 H   0  0  0  0  0
   20.4374   14.6789   -4.8867 H   0  0  0  0  0
   19.1389   15.1716   -1.3797 H   0  0  0  0  0
   18.1878   14.4553   -4.1970 H   0  0  0  0  0
   18.2797   16.0670   -3.5097 H   0  0  0  0  0
   15.6822   12.7726   -3.6973 H   0  0  0  0  0
   12.9467   14.4311   -4.3457 H   0  0  0  0  0
   13.1627   16.1596   -3.9887 H   0  0  0  0  0
   11.9294   14.1884   -1.9701 H   0  0  0  0  0
   11.4749   18.0473   -1.3415 H   0  0  0  0  0
   10.5072   16.0628   -3.7180 H   0  0  0  0  0
    9.8470   15.0722   -2.6318 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3813812

>  <PubChem CID>
127048654

>  <Formula>
C27H48NO9P

>  <Molecular Weight>
561.653000

>  <IUPAC Name>
(2S)-2-amino-3-[hydroxy-[[(2R,3R)-3-[(Z)-octadec-9-enoyl]oxy-3,6-dihydro-2H-pyran-2-yl]methoxy]phosphoryl]oxypropanoic acid

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OC1C=CCOC1COP(=O)(O)OCC(C(=O)O)N

>  <Isomeric SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1C=CCO[C@@H]1COP(=O)(O)OC[C@@H](C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C27H48NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26(29)37-24-18-17-20-34-25(24)22-36-38(32,33)35-21-23(28)27(30)31/h9-10,17-18,23-25H,2-8,11-16,19-22,28H2,1H3,(H,30,31)(H,32,33)/b10-9-/t23-,24+,25+/m0/s1

>  <InChI Key>
QCCSVQQUODWKTK-SXRUTACXSA-N

