
 CHEMBL3577155

 82 81  0  0  0  0  0  0  0  0999 V2000
   12.9885   -4.0277    1.2542 C   0  0  0  0  0
   11.8293   -3.1015    0.9228 C   0  0  0  0  0
   12.2031   -1.6358    1.1414 C   0  0  0  0  0
   11.0342   -0.7080    0.8053 C   0  0  0  0  0
   11.4148    0.7594    1.0054 C   0  0  0  0  0
   10.2573    1.6915    0.6415 C   0  0  0  0  0
   10.6523    3.1571    0.8267 C   0  0  0  0  0
    9.5271    4.1027    0.4014 C   0  0  0  0  0
    9.9494    5.5336    0.5743 C   0  0  0  0  0
   10.2412    6.3544   -0.4467 C   0  0  0  0  0
   10.7306    7.7637   -0.2699 C   0  0  0  0  0
   12.2263    7.8445   -0.5776 C   0  0  0  0  0
   12.7791    9.2552   -0.3686 C   0  0  0  0  0
   14.2942    9.2734   -0.5757 C   0  0  0  0  0
   14.8884   10.6625   -0.3410 C   0  0  0  0  0
   16.4122   10.6237   -0.4649 C   0  0  0  0  0
   17.0404   11.9905   -0.2061 C   0  0  0  0  0
   18.5620   11.9126   -0.2578 C   0  0  0  0  0
   19.0955   13.2053    0.0257 O   0  0  0  0  0
   20.5182   13.1780    0.1030 C   0  0  0  0  0
   21.0731   14.5745    0.3990 C   0  0  0  0  0
   20.4516   15.1850    1.6601 C   0  0  0  0  0
   20.9583   16.5030    1.8334 O   0  0  0  0  0
   20.7914   17.1550    3.2851 P   0  0  0  0  0
   19.4937   16.8971    3.9738 O   0  0  0  0  0
   22.0804   16.5794    4.0434 O   0  0  0  0  0
   21.1930   18.6930    3.0859 O   0  0  0  0  0
   20.8660   19.5863    4.1403 C   0  0  0  0  0
   21.2316   21.0168    3.7386 C   0  0  0  0  0
   20.2510   21.4958    2.6646 C   0  0  0  0  0
   20.3393   21.3185    1.4610 O   0  0  0  0  0
   19.1812   22.1553    3.1729 O   0  0  0  0  0
   21.1998   21.9233    4.9169 N   0  0  0  0  0
   22.5013   14.4908    0.5377 O   0  0  0  0  0
   12.7006   -5.0701    1.0856 H   0  0  0  0  0
   13.2872   -3.9228    2.3021 H   0  0  0  0  0
   13.8575   -3.8094    0.6253 H   0  0  0  0  0
   10.9685   -3.3640    1.5487 H   0  0  0  0  0
   11.5317   -3.2579   -0.1206 H   0  0  0  0  0
   13.0668   -1.3805    0.5153 H   0  0  0  0  0
   12.5048   -1.4840    2.1850 H   0  0  0  0  0
   10.1742   -0.9544    1.4397 H   0  0  0  0  0
   10.7260   -0.8688   -0.2349 H   0  0  0  0  0
   12.2865    0.9990    0.3840 H   0  0  0  0  0
   11.7074    0.9252    2.0493 H   0  0  0  0  0
    9.3866    1.4629    1.2678 H   0  0  0  0  0
    9.9622    1.5187   -0.4005 H   0  0  0  0  0
   11.5524    3.3684    0.2349 H   0  0  0  0  0
   10.9128    3.3357    1.8778 H   0  0  0  0  0
    8.6314    3.9230    1.0074 H   0  0  0  0  0
    9.2500    3.9050   -0.6413 H   0  0  0  0  0
   10.0460    5.8897    1.5982 H   0  0  0  0  0
   10.1611    5.9940   -1.4704 H   0  0  0  0  0
   10.5410    8.1126    0.7525 H   0  0  0  0  0
   10.1674    8.4231   -0.9404 H   0  0  0  0  0
   12.4122    7.5295   -1.6125 H   0  0  0  0  0
   12.7694    7.1436    0.0699 H   0  0  0  0  0
   12.5440    9.5975    0.6464 H   0  0  0  0  0
   12.2975    9.9498   -1.0670 H   0  0  0  0  0
   14.5311    8.9406   -1.5937 H   0  0  0  0  0
   14.7613    8.5578    0.1125 H   0  0  0  0  0
   14.6104   11.0190    0.6582 H   0  0  0  0  0
   14.4727   11.3712   -1.0670 H   0  0  0  0  0
   16.6917   10.2755   -1.4668 H   0  0  0  0  0
   16.8152    9.8972    0.2517 H   0  0  0  0  0
   16.7305   12.3736    0.7742 H   0  0  0  0  0
   16.6839   12.7213   -0.9424 H   0  0  0  0  0
   18.8946   11.5929   -1.2519 H   0  0  0  0  0
   18.9248   11.1951    0.4876 H   0  0  0  0  0
   20.9377   12.8125   -0.8424 H   0  0  0  0  0
   20.8331   12.4809    0.8898 H   0  0  0  0  0
   20.8738   15.2396   -0.4490 H   0  0  0  0  0
   20.7127   14.5842    2.5386 H   0  0  0  0  0
   19.3620   15.2464    1.5789 H   0  0  0  0  0
   22.8882   16.8008    3.5457 H   0  0  0  0  0
   21.4332   19.2820    5.0278 H   0  0  0  0  0
   19.7967   19.5062    4.3674 H   0  0  0  0  0
   22.2376   21.0554    3.3048 H   0  0  0  0  0
   18.6413   22.3583    2.3787 H   0  0  0  0  0
   20.2157   22.0361    5.1830 H   0  0  0  0  0
   21.4793   22.8560    4.6072 H   0  0  0  0  0
   22.6935   14.0574    1.3865 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
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  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  1  0  0  0
  7 48  1  0  0  0
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  8  9  1  0  0  0
  8 50  1  0  0  0
  8 51  1  0  0  0
  9 10  2  0  0  0
  9 52  1  0  0  0
 10 11  1  0  0  0
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 11 12  1  0  0  0
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 15 16  1  0  0  0
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 27 28  1  0  0  0
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 34 82  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577155

>  <PubChem CID>
122177503

>  <Formula>
C24H48NO8P

>  <Molecular Weight>
509.621000

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

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C24H48NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-19-22(26)20-32-34(29,30)33-21-23(25)24(27)28/h9-10,22-23,26H,2-8,11-21,25H2,1H3,(H,27,28)(H,29,30)/b10-9-/t22-,23+/m1/s1

>  <InChI Key>
CYQYYSHPNYBPLP-UHAUOVHRSA-N

