
 CHEMBL3577164

 80 79  0  0  0  0  0  0  0  0999 V2000
   -0.1799    1.3899    1.3607 C   0  0  0  0  0
    1.3325    1.2723    1.4615 C   0  0  0  0  0
    2.0178    2.6125    1.1965 C   0  0  0  0  0
    3.5395    2.4858    1.2866 C   0  0  0  0  0
    4.2243    3.8314    1.0447 C   0  0  0  0  0
    5.7470    3.7039    1.1178 C   0  0  0  0  0
    6.4249    5.0531    0.8783 C   0  0  0  0  0
    7.9496    4.9348    0.9271 C   0  0  0  0  0
    8.6088    6.2886    0.6622 C   0  0  0  0  0
   10.1354    6.1926    0.6784 C   0  0  0  0  0
   10.7633    7.5488    0.3555 C   0  0  0  0  0
   12.2912    7.4848    0.3382 C   0  0  0  0  0
   12.8800    8.8347   -0.0750 C   0  0  0  0  0
   14.4078    8.8087   -0.1081 C   0  0  0  0  0
   14.9578   10.1356   -0.6239 C   0  0  0  0  0
   16.4661   10.1373   -0.6562 C   0  0  0  0  0
   17.1835    9.7096    0.2369 O   0  0  0  0  0
   16.9108   10.7501   -1.7877 O   0  0  0  0  0
   18.3353   10.8419   -1.9338 C   0  0  0  0  0
   18.8558   12.2498   -1.6196 C   0  0  0  0  0
   18.4497   12.7453   -0.2271 C   0  0  0  0  0
   18.9121   14.0799   -0.0452 O   0  0  0  0  0
   18.7178   14.7021    1.4185 P   0  0  0  0  0
   17.3782   14.4856    2.0390 O   0  0  0  0  0
   19.9444   14.0365    2.2049 O   0  0  0  0  0
   19.2036   16.2247    1.2923 O   0  0  0  0  0
   18.7727   17.1654    2.2788 C   0  0  0  0  0
   19.6377   16.9797    3.5255 C   0  0  0  0  0
   18.9018   18.5849    1.6807 C   0  0  0  0  0
   17.8430   18.7472    0.5807 C   0  0  0  0  0
   17.9302   18.3807   -0.5796 O   0  0  0  0  0
   16.7081   19.3439    1.0157 O   0  0  0  0  0
   18.7432   19.6648    2.6935 N   0  0  0  0  0
   20.2860   12.2538   -1.7502 O   0  0  0  0  0
   -0.6495    0.4224    1.5638 H   0  0  0  0  0
   -0.4822    1.7106    0.3586 H   0  0  0  0  0
   -0.5666    2.1141    2.0849 H   0  0  0  0  0
    1.6839    0.5246    0.7411 H   0  0  0  0  0
    1.5990    0.9101    2.4613 H   0  0  0  0  0
    1.6662    3.3546    1.9235 H   0  0  0  0  0
    1.7383    2.9783    0.2009 H   0  0  0  0  0
    3.8910    1.7559    0.5473 H   0  0  0  0  0
    3.8194    2.1048    2.2762 H   0  0  0  0  0
    3.8801    4.5579    1.7910 H   0  0  0  0  0
    3.9355    4.2188    0.0599 H   0  0  0  0  0
    6.0912    2.9809    0.3682 H   0  0  0  0  0
    6.0384    3.3150    2.1010 H   0  0  0  0  0
    6.0885    5.7723    1.6350 H   0  0  0  0  0
    6.1196    5.4470   -0.0989 H   0  0  0  0  0
    8.2862    4.2085    0.1775 H   0  0  0  0  0
    8.2608    4.5572    1.9084 H   0  0  0  0  0
    8.2796    7.0114    1.4189 H   0  0  0  0  0
    8.2775    6.6695   -0.3118 H   0  0  0  0  0
   10.4660    5.4498   -0.0575 H   0  0  0  0  0
   10.4756    5.8497    1.6627 H   0  0  0  0  0
   10.4375    8.2901    1.0956 H   0  0  0  0  0
   10.4020    7.8912   -0.6222 H   0  0  0  0  0
   12.6213    6.7104   -0.3646 H   0  0  0  0  0
   12.6621    7.2034    1.3309 H   0  0  0  0  0
   12.5443    9.6117    0.6230 H   0  0  0  0  0
   12.4978    9.1070   -1.0666 H   0  0  0  0  0
   14.7564    7.9927   -0.7534 H   0  0  0  0  0
   14.7955    8.6033    0.8970 H   0  0  0  0  0
   14.6355   10.9709    0.0074 H   0  0  0  0  0
   14.5765   10.3145   -1.6366 H   0  0  0  0  0
   18.5693   10.6003   -2.9775 H   0  0  0  0  0
   18.8676   10.0866   -1.3418 H   0  0  0  0  0
   18.4691   12.9550   -2.3643 H   0  0  0  0  0
   18.8953   12.1115    0.5471 H   0  0  0  0  0
   17.3616   12.7456   -0.1138 H   0  0  0  0  0
   20.7840   14.2439    1.7569 H   0  0  0  0  0
   17.7233   16.9712    2.5318 H   0  0  0  0  0
   20.6987   17.1113    3.2870 H   0  0  0  0  0
   19.5271   15.9673    3.9259 H   0  0  0  0  0
   19.3637   17.6759    4.3233 H   0  0  0  0  0
   19.8811   18.7139    1.2045 H   0  0  0  0  0
   16.1322   19.3487    0.2213 H   0  0  0  0  0
   17.7554   19.6756    2.9679 H   0  0  0  0  0
   18.8792   20.5620    2.2251 H   0  0  0  0  0
   20.6568   11.7602   -0.9984 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  1  0  0  0
  7 48  1  0  0  0
  7 49  1  0  0  0
  8  9  1  0  0  0
  8 50  1  0  0  0
  8 51  1  0  0  0
  9 10  1  0  0  0
  9 52  1  0  0  0
  9 53  1  0  0  0
 10 11  1  0  0  0
 10 54  1  0  0  0
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 11 12  1  0  0  0
 11 56  1  0  0  0
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 12 13  1  0  0  0
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 12 59  1  0  0  0
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 14 15  1  0  0  0
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 14 63  1  0  0  0
 15 16  1  0  0  0
 15 64  1  0  0  0
 15 65  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 66  1  0  0  0
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 20 34  1  0  0  0
 20 21  1  0  0  0
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 21 22  1  0  0  0
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 21 70  1  0  0  0
 22 23  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 71  1  0  0  0
 26 27  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 27 72  1  0  0  0
 28 73  1  0  0  0
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 29 33  1  0  0  0
 29 30  1  0  0  0
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 30 32  1  0  0  0
 30 31  2  0  0  0
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 33 79  1  0  0  0
 34 80  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577164

>  <PubChem CID>
122177510

>  <Formula>
C23H46NO9P

>  <Molecular Weight>
511.593000

>  <IUPAC Name>
(2S,3S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxybutanoic acid

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C23H46NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(26)31-17-20(25)18-32-34(29,30)33-19(2)22(24)23(27)28/h19-20,22,25H,3-18,24H2,1-2H3,(H,27,28)(H,29,30)/t19-,20+,22-/m0/s1

>  <InChI Key>
HDZUITQPPRNQFX-VWPQPMDRSA-N

