
 CHEMBL3577165

 74 73  0  0  0  0  0  0  0  0999 V2000
   -0.1566    1.4307    0.7652 C   0  0  0  0  0
    1.3558    1.3044    0.8551 C   0  0  0  0  0
    2.0438    2.6544    0.6550 C   0  0  0  0  0
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    4.2538    3.8732    0.5546 C   0  0  0  0  0
    5.7760    3.7366    0.6196 C   0  0  0  0  0
    6.4610    5.0919    0.4412 C   0  0  0  0  0
    7.9846    4.9587    0.4740 C   0  0  0  0  0
    8.6587    6.3163    0.2736 C   0  0  0  0  0
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   15.2265    8.1264    0.3312 O   0  0  0  0  0
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   17.6001   12.6901    1.5607 P   0  0  0  0  0
   16.2896   12.6886    2.2740 O   0  0  0  0  0
   18.7317   11.7660    2.2184 O   0  0  0  0  0
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    1.7029    0.5930    0.0967 H   0  0  0  0  0
    1.6245    0.8917    1.8344 H   0  0  0  0  0
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    1.7639    3.0690   -0.3212 H   0  0  0  0  0
    3.9136    1.8230   -0.0349 H   0  0  0  0  0
    3.8454    2.0940    1.7080 H   0  0  0  0  0
    3.9132    4.5666    1.3331 H   0  0  0  0  0
    3.9653    4.3049   -0.4116 H   0  0  0  0  0
    6.1158    3.0468   -0.1625 H   0  0  0  0  0
    6.0669    3.3018    1.5836 H   0  0  0  0  0
    6.1347    5.7759    1.2340 H   0  0  0  0  0
    6.1530    5.5345   -0.5140 H   0  0  0  0  0
    8.3090    4.2671   -0.3131 H   0  0  0  0  0
    8.2981    4.5286    1.4328 H   0  0  0  0  0
    8.3537    7.0004    1.0747 H   0  0  0  0  0
    8.3193    6.7558   -0.6724 H   0  0  0  0  0
   10.4862    5.4879   -0.5258 H   0  0  0  0  0
   10.5308    5.7818    1.2146 H   0  0  0  0  0
   10.5581    8.2481    0.8067 H   0  0  0  0  0
   10.4654    7.9682   -0.9330 H   0  0  0  0  0
   12.6497    6.7085   -0.8255 H   0  0  0  0  0
   12.7469    7.0509    0.8976 H   0  0  0  0  0
   12.7942    9.5180    0.4208 H   0  0  0  0  0
   12.5881    9.1816   -1.3015 H   0  0  0  0  0
   16.4445    8.9271   -2.9872 H   0  0  0  0  0
   16.7949    8.2832   -1.4101 H   0  0  0  0  0
   16.7421   11.2345   -2.2610 H   0  0  0  0  0
   17.2799   10.1595    0.5542 H   0  0  0  0  0
   15.8218   11.0706    0.0695 H   0  0  0  0  0
   19.5650   11.8485    1.7215 H   0  0  0  0  0
   17.1161   15.0597    2.8184 H   0  0  0  0  0
   20.0833   14.5354    3.4227 H   0  0  0  0  0
   18.7246   13.6269    4.0690 H   0  0  0  0  0
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   17.7172   17.6667    3.3835 H   0  0  0  0  0
   18.9730   18.3495    2.6360 H   0  0  0  0  0
   18.8411    9.6677   -1.1599 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3577165

>  <PubChem CID>
122177511

>  <Formula>
C21H42NO9P

>  <Molecular Weight>
483.539000

>  <IUPAC Name>
(2S,3S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-tetradecanoyloxypropoxy]phosphoryl]oxybutanoic acid

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C21H42NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(24)29-15-18(23)16-30-32(27,28)31-17(2)20(22)21(25)26/h17-18,20,23H,3-16,22H2,1-2H3,(H,25,26)(H,27,28)/t17-,18+,20-/m0/s1

>  <InChI Key>
IPBQIUXFMHESEL-NSHGMRRFSA-N

