
 CHEMBL3577154

 80 79  0  0  0  0  0  0  0  0999 V2000
    9.7460   -3.5238    2.0621 C   0  0  0  0  0
    8.6842   -2.5851    1.5119 C   0  0  0  0  0
    9.0752   -1.1211    1.7092 C   0  0  0  0  0
    8.0082   -0.1802    1.1473 C   0  0  0  0  0
    8.4165    1.2836    1.3169 C   0  0  0  0  0
    7.3788    2.2267    0.7058 C   0  0  0  0  0
    7.8102    3.6575    0.8501 C   0  0  0  0  0
    8.2469    4.4093   -0.1722 C   0  0  0  0  0
    8.7145    5.8281   -0.0253 C   0  0  0  0  0
   10.2346    5.9137   -0.1717 C   0  0  0  0  0
   10.7278    7.3531   -0.0268 C   0  0  0  0  0
   12.2534    7.4274   -0.1093 C   0  0  0  0  0
   12.7417    8.8680    0.0375 C   0  0  0  0  0
   14.2674    8.9542   -0.0255 C   0  0  0  0  0
   14.7362   10.4006    0.1310 C   0  0  0  0  0
   16.2580   10.5152    0.0526 C   0  0  0  0  0
   16.6995   11.9618    0.2303 C   0  0  0  0  0
   18.1944   12.0901    0.1126 C   0  0  0  0  0
   18.9649   12.0415    1.0610 O   0  0  0  0  0
   18.5520   12.2635   -1.1900 O   0  0  0  0  0
   19.9520   12.4806   -1.4265 C   0  0  0  0  0
   20.2630   13.9642   -1.2920 C   0  0  0  0  0
   21.7259   14.2670   -1.5633 C   0  0  0  0  0
   21.9215   15.6648   -1.4241 O   0  0  0  0  0
   23.3973   16.2226   -1.7083 P   0  0  0  0  0
   24.5237   15.3668   -1.2348 O   0  0  0  0  0
   23.3534   16.4597   -3.2916 O   0  0  0  0  0
   23.3708   17.7258   -1.1528 O   0  0  0  0  0
   24.6195   18.3950   -1.0448 C   0  0  0  0  0
   24.4374   19.7140   -0.2904 C   0  0  0  0  0
   24.1935   19.4060    1.1908 C   0  0  0  0  0
   23.1260   19.1356    1.7131 O   0  0  0  0  0
   25.3254   19.4228    1.9342 O   0  0  0  0  0
   25.6307   20.5869   -0.4532 N   0  0  0  0  0
    9.4496   -4.5654    1.9038 H   0  0  0  0  0
    9.8869   -3.3697    3.1366 H   0  0  0  0  0
   10.7072   -3.3646    1.5629 H   0  0  0  0  0
    7.7301   -2.7869    2.0124 H   0  0  0  0  0
    8.5411   -2.7912    0.4447 H   0  0  0  0  0
   10.0336   -0.9282    1.2117 H   0  0  0  0  0
    9.2195   -0.9180    2.7773 H   0  0  0  0  0
    7.0535   -0.3572    1.6573 H   0  0  0  0  0
    7.8526   -0.3970    0.0835 H   0  0  0  0  0
    9.3903    1.4475    0.8376 H   0  0  0  0  0
    8.5436    1.5085    2.3835 H   0  0  0  0  0
    6.4109    2.0987    1.2047 H   0  0  0  0  0
    7.2255    1.9754   -0.3509 H   0  0  0  0  0
    7.7749    4.0766    1.8538 H   0  0  0  0  0
    8.2939    3.9853   -1.1734 H   0  0  0  0  0
    8.4115    6.2363    0.9467 H   0  0  0  0  0
    8.2250    6.4406   -0.7917 H   0  0  0  0  0
   10.5395    5.5188   -1.1492 H   0  0  0  0  0
   10.7135    5.2854    0.5903 H   0  0  0  0  0
   10.3934    7.7619    0.9344 H   0  0  0  0  0
   10.2842    7.9739   -0.8146 H   0  0  0  0  0
   12.5921    7.0186   -1.0690 H   0  0  0  0  0
   12.6947    6.8076    0.6807 H   0  0  0  0  0
   12.3909    9.2785    0.9922 H   0  0  0  0  0
   12.3064    9.4848   -0.7583 H   0  0  0  0  0
   14.6208    8.5517   -0.9824 H   0  0  0  0  0
   14.7055    8.3369    0.7681 H   0  0  0  0  0
   14.3880   10.7956    1.0934 H   0  0  0  0  0
   14.2832   11.0188   -0.6538 H   0  0  0  0  0
   16.6106   10.1326   -0.9132 H   0  0  0  0  0
   16.7217    9.8901    0.8258 H   0  0  0  0  0
   16.4040   12.3439    1.2144 H   0  0  0  0  0
   16.2265   12.6181   -0.5099 H   0  0  0  0  0
   20.1579   12.1433   -2.4481 H   0  0  0  0  0
   20.5679   11.8690   -0.7565 H   0  0  0  0  0
   19.9902   14.3232   -0.2916 H   0  0  0  0  0
   19.6264   14.5424   -1.9741 H   0  0  0  0  0
   22.0041   13.9627   -2.5778 H   0  0  0  0  0
   22.3640   13.7404   -0.8459 H   0  0  0  0  0
   22.5989   17.0258   -3.5326 H   0  0  0  0  0
   24.9848   18.5827   -2.0608 H   0  0  0  0  0
   25.3414   17.7504   -0.5306 H   0  0  0  0  0
   23.5620   20.2593   -0.6605 H   0  0  0  0  0
   25.0141   19.1708    2.8303 H   0  0  0  0  0
   26.3938   20.1547    0.0787 H   0  0  0  0  0
   25.4525   21.4626    0.0414 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
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 15 16  1  0  0  0
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 18 19  2  0  0  0
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 22 23  1  0  0  0
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 24 25  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 74  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 75  1  0  0  0
 29 76  1  0  0  0
 30 34  1  0  0  0
 30 31  1  0  0  0
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 31 33  1  0  0  0
 31 32  2  0  0  0
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 34 80  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577154

>  <PubChem CID>
122177502

>  <Formula>
C24H46NO8P

>  <Molecular Weight>
507.605000

>  <IUPAC Name>
(2S)-2-amino-3-[hydroxy-[3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCCCC=CCCCCCCCCCC(=O)OCCCOP(=O)(O)OCC(C(=O)O)N

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

>  <InChI Std. ID>
InChI=1S/C24H46NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(26)31-19-17-20-32-34(29,30)33-21-22(25)24(27)28/h7-8,22H,2-6,9-21,25H2,1H3,(H,27,28)(H,29,30)/b8-7-/t22-/m0/s1

>  <InChI Key>
FVUONKJHEPVLSM-RHVSLNNASA-N

