
 CHEMBL3577151

 70 69  0  0  0  0  0  0  0  0999 V2000
    0.9745   -0.3681   -0.3127 C   0  0  0  0  0
    2.4909   -0.2923   -0.2364 C   0  0  0  0  0
    2.9806    1.1556   -0.2380 C   0  0  0  0  0
    4.5072    1.2252   -0.1753 C   0  0  0  0  0
    4.9976    2.6734   -0.1473 C   0  0  0  0  0
    6.5252    2.7430   -0.1085 C   0  0  0  0  0
    7.0114    4.1916   -0.0561 C   0  0  0  0  0
    8.5390    4.2705   -0.0489 C   0  0  0  0  0
    9.0119    5.7223    0.0288 C   0  0  0  0  0
   10.5378    5.8223   -0.0012 C   0  0  0  0  0
   10.9894    7.2791    0.1067 C   0  0  0  0  0
   12.5104    7.4083    0.0351 C   0  0  0  0  0
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   14.4309    9.0015    0.0559 C   0  0  0  0  0
   15.2034    8.9563    1.0027 O   0  0  0  0  0
   14.7860    9.1748   -1.2478 O   0  0  0  0  0
   16.1861    9.3874   -1.4877 C   0  0  0  0  0
   16.5058   10.8686   -1.3466 C   0  0  0  0  0
   17.9698   11.1639   -1.6208 C   0  0  0  0  0
   18.1758   12.5590   -1.4700 O   0  0  0  0  0
   19.6531   13.1093   -1.7607 P   0  0  0  0  0
   20.7775   12.2417   -1.3044 O   0  0  0  0  0
   19.5981   13.3612   -3.3415 O   0  0  0  0  0
   19.6419   14.6075   -1.1913 O   0  0  0  0  0
   20.8940   15.2739   -1.1068 C   0  0  0  0  0
   20.7309   16.5866   -0.3373 C   0  0  0  0  0
   20.5391   16.2671    1.1494 C   0  0  0  0  0
   19.4924   15.9835    1.7062 O   0  0  0  0  0
   21.6957   16.2893    1.8535 O   0  0  0  0  0
   21.9133   17.4671   -0.5351 N   0  0  0  0  0
    0.6463   -1.4122   -0.2997 H   0  0  0  0  0
    0.6049    0.0926   -1.2344 H   0  0  0  0  0
    0.5123    0.1440    0.5372 H   0  0  0  0  0
    2.9213   -0.8327   -1.0874 H   0  0  0  0  0
    2.8306   -0.7983    0.6748 H   0  0  0  0  0
    2.5517    1.6889    0.6192 H   0  0  0  0  0
    2.6270    1.6630   -1.1439 H   0  0  0  0  0
    4.9336    0.7088   -1.0439 H   0  0  0  0  0
    4.8633    0.7008    0.7198 H   0  0  0  0  0
    4.5832    3.1838    0.7307 H   0  0  0  0  0
    4.6289    3.2042   -1.0336 H   0  0  0  0  0
    6.9377    2.2474   -0.9956 H   0  0  0  0  0
    6.8970    2.1995    0.7686 H   0  0  0  0  0
    6.6136    4.6789    0.8425 H   0  0  0  0  0
    6.6210    4.7418   -0.9210 H   0  0  0  0  0
    8.9355    3.8007   -0.9572 H   0  0  0  0  0
    8.9344    3.7089    0.8060 H   0  0  0  0  0
    8.6316    6.1813    0.9496 H   0  0  0  0  0
    8.5929    6.2901   -0.8110 H   0  0  0  0  0
   10.9169    5.3850   -0.9328 H   0  0  0  0  0
   10.9638    5.2426    0.8266 H   0  0  0  0  0
   10.6289    7.7036    1.0518 H   0  0  0  0  0
   10.5361    7.8643   -0.7028 H   0  0  0  0  0
   12.8731    7.0032   -0.9177 H   0  0  0  0  0
   12.9757    6.8094    0.8278 H   0  0  0  0  0
   12.6371    9.2687    1.1491 H   0  0  0  0  0
   12.4581    9.4955   -0.5819 H   0  0  0  0  0
   16.3871    9.0546   -2.5118 H   0  0  0  0  0
   16.8008    8.7689   -0.8231 H   0  0  0  0  0
   16.2381   11.2242   -0.3436 H   0  0  0  0  0
   15.8707   11.4539   -2.0240 H   0  0  0  0  0
   18.2419   10.8664   -2.6390 H   0  0  0  0  0
   18.6072   10.6268   -0.9106 H   0  0  0  0  0
   18.8453   13.9341   -3.5714 H   0  0  0  0  0
   21.2351   15.4697   -2.1298 H   0  0  0  0  0
   21.6272   14.6237   -0.6159 H   0  0  0  0  0
   19.8409   17.1301   -0.6736 H   0  0  0  0  0
   21.4188   16.0294    2.7585 H   0  0  0  0  0
   22.6964   17.0372   -0.0314 H   0  0  0  0  0
   21.7468   18.3396   -0.0310 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
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  7  8  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
  9 49  1  0  0  0
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 14 16  1  0  0  0
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 16 17  1  0  0  0
 17 18  1  0  0  0
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 19 20  1  0  0  0
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 21 24  1  0  0  0
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 23 64  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
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 25 66  1  0  0  0
 26 30  1  0  0  0
 26 27  1  0  0  0
 26 67  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
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 30 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577151

>  <PubChem CID>
122177499

>  <Formula>
C20H40NO8P

>  <Molecular Weight>
453.513000

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

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C20H40NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-14-19(22)27-15-13-16-28-30(25,26)29-17-18(21)20(23)24/h18H,2-17,21H2,1H3,(H,23,24)(H,25,26)/t18-/m0/s1

>  <InChI Key>
PQVATKARQXQHPW-SFHVURJKSA-N

