
 CHEMBL3577144

 75 74  0  0  0  0  0  0  0  0999 V2000
    8.3275   -2.8606    2.8404 C   0  0  0  0  0
    7.3871   -1.8358    2.2268 C   0  0  0  0  0
    7.9396   -0.4174    2.3625 C   0  0  0  0  0
    6.9942    0.6093    1.7367 C   0  0  0  0  0
    7.5612    2.0252    1.8480 C   0  0  0  0  0
    6.6431    3.0469    1.1751 C   0  0  0  0  0
    7.2245    4.4286    1.2633 C   0  0  0  0  0
    7.7449    5.0839    0.2142 C   0  0  0  0  0
    8.3513    6.4546    0.2991 C   0  0  0  0  0
    9.8709    6.3859    0.1408 C   0  0  0  0  0
   10.4992    7.7791    0.1780 C   0  0  0  0  0
   12.0224    7.7015    0.0641 C   0  0  0  0  0
   12.6486    9.0959    0.0522 C   0  0  0  0  0
   14.1708    9.0218   -0.0615 C   0  0  0  0  0
   14.7864   10.4144   -0.1132 C   0  0  0  0  0
   16.2843   10.3259   -0.2453 C   0  0  0  0  0
   17.0294    9.8895    0.6202 O   0  0  0  0  0
   16.6901   10.8134   -1.4501 O   0  0  0  0  0
   18.1020   10.7634   -1.7033 C   0  0  0  0  0
   18.7767   12.1220   -1.4811 C   0  0  0  0  0
   18.5844   12.6685   -0.0619 C   0  0  0  0  0
   19.1465   13.9736    0.0184 O   0  0  0  0  0
   19.0714   14.6951    1.4464 P   0  0  0  0  0
   17.7981   14.5110    2.2022 O   0  0  0  0  0
   20.3779   14.1181    2.1700 O   0  0  0  0  0
   19.4999   16.2135    1.1602 O   0  0  0  0  0
   19.3171   17.1376    2.2252 C   0  0  0  0  0
   19.6754   18.5499    1.7583 C   0  0  0  0  0
   18.5632   19.0641    0.8397 C   0  0  0  0  0
   18.4448   18.8503   -0.3554 O   0  0  0  0  0
   17.6303   19.8009    1.4881 O   0  0  0  0  0
   19.8555   19.4604    2.9208 N   0  0  0  0  0
   20.1762   11.9987   -1.7791 O   0  0  0  0  0
    7.9156   -3.8683    2.7271 H   0  0  0  0  0
    8.4718   -2.6704    3.9087 H   0  0  0  0  0
    9.3067   -2.8370    2.3515 H   0  0  0  0  0
    6.4096   -1.9036    2.7181 H   0  0  0  0  0
    7.2358   -2.0763    1.1680 H   0  0  0  0  0
    8.9204   -0.3584    1.8749 H   0  0  0  0  0
    8.0912   -0.1800    3.4225 H   0  0  0  0  0
    6.0179    0.5641    2.2343 H   0  0  0  0  0
    6.8315    0.3609    0.6809 H   0  0  0  0  0
    8.5537    2.0578    1.3804 H   0  0  0  0  0
    7.6974    2.2846    2.9056 H   0  0  0  0  0
    5.6596    3.0479    1.6597 H   0  0  0  0  0
    6.4787    2.7645    0.1280 H   0  0  0  0  0
    7.2236    4.8946    2.2466 H   0  0  0  0  0
    7.7540    4.6117   -0.7664 H   0  0  0  0  0
    8.0991    6.9322    1.2538 H   0  0  0  0  0
    7.9165    7.0781   -0.4912 H   0  0  0  0  0
   10.1263    5.8958   -0.8074 H   0  0  0  0  0
   10.2971    5.7704    0.9435 H   0  0  0  0  0
   10.2269    8.2832    1.1132 H   0  0  0  0  0
   10.0975    8.3831   -0.6446 H   0  0  0  0  0
   12.2965    7.1686   -0.8545 H   0  0  0  0  0
   12.4247    7.1239    0.9053 H   0  0  0  0  0
   12.3744    9.6313    0.9694 H   0  0  0  0  0
   12.2449    9.6703   -0.7905 H   0  0  0  0  0
   14.4511    8.4625   -0.9629 H   0  0  0  0  0
   14.5795    8.4656    0.7914 H   0  0  0  0  0
   14.5618   10.9865    0.7940 H   0  0  0  0  0
   14.3755   10.9827   -0.9559 H   0  0  0  0  0
   18.2289   10.4700   -2.7523 H   0  0  0  0  0
   18.6031    9.9757   -1.1258 H   0  0  0  0  0
   18.3672   12.8502   -2.1910 H   0  0  0  0  0
   19.0880   12.0279    0.6702 H   0  0  0  0  0
   17.5220   12.7417    0.1862 H   0  0  0  0  0
   21.1692   14.2802    1.6260 H   0  0  0  0  0
   19.9718   16.8307    3.0487 H   0  0  0  0  0
   18.2786   17.0928    2.5730 H   0  0  0  0  0
   20.6060   18.5476    1.1796 H   0  0  0  0  0
   16.9832   20.0228    0.7841 H   0  0  0  0  0
   18.9274   19.6158    3.3281 H   0  0  0  0  0
   20.1243   20.3793    2.5651 H   0  0  0  0  0
   20.5945   11.4993   -1.0561 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
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  6 46  1  0  0  0
  7  8  2  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  9 10  1  0  0  0
  9 49  1  0  0  0
  9 50  1  0  0  0
 10 11  1  0  0  0
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 11 12  1  0  0  0
 11 53  1  0  0  0
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 12 13  1  0  0  0
 12 55  1  0  0  0
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 20 33  1  0  0  0
 20 21  1  0  0  0
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 21 22  1  0  0  0
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 23 26  1  0  0  0
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 23 24  2  0  0  0
 25 68  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 69  1  0  0  0
 27 70  1  0  0  0
 28 32  1  0  0  0
 28 29  1  0  0  0
 28 71  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 72  1  0  0  0
 32 73  1  0  0  0
 32 74  1  0  0  0
 33 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577144

>  <PubChem CID>
52926278

>  <Formula>
C22H42NO9P

>  <Molecular Weight>
495.550000

>  <IUPAC Name>
(2S)-2-amino-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C22H42NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)30-16-19(24)17-31-33(28,29)32-18-20(23)22(26)27/h7-8,19-20,24H,2-6,9-18,23H2,1H3,(H,26,27)(H,28,29)/b8-7-/t19-,20+/m1/s1

>  <InChI Key>
XSJRZJQMAINRKX-KGMDJONISA-N

