
 CHEMBL3813825

 88 88  0  0  0  0  0  0  0  0999 V2000
   13.5682   -4.2988    2.7915 C   0  0  0  0  0
   12.4302   -3.4099    2.3166 C   0  0  0  0  0
   12.7575   -1.9295    2.5088 C   0  0  0  0  0
   11.6075   -1.0419    2.0308 C   0  0  0  0  0
   11.9418    0.4405    2.1985 C   0  0  0  0  0
   10.8011    1.3265    1.6955 C   0  0  0  0  0
   11.1489    2.8083    1.8376 C   0  0  0  0  0
   10.0395    3.6982    1.2753 C   0  0  0  0  0
   10.4117    5.1477    1.3937 C   0  0  0  0  0
   10.7524    5.9163    0.3477 C   0  0  0  0  0
   11.1566    7.3567    0.4673 C   0  0  0  0  0
   12.6477    7.5305    0.1719 C   0  0  0  0  0
   13.0667    8.9949    0.2962 C   0  0  0  0  0
   14.5648    9.1742    0.0438 C   0  0  0  0  0
   14.9639   10.6433    0.1776 C   0  0  0  0  0
   16.4588   10.8526   -0.0613 C   0  0  0  0  0
   16.8221   12.3235    0.0893 C   0  0  0  0  0
   18.2931   12.5520   -0.1256 C   0  0  0  0  0
   19.1133   12.6521    0.7752 O   0  0  0  0  0
   18.5737   12.6449   -1.4547 O   0  0  0  0  0
   19.9336   13.0261   -1.7735 C   0  0  0  0  0
   20.1896   12.5987   -3.2197 C   0  0  0  0  0
   19.3900   13.4537   -4.1963 C   0  0  0  0  0
   19.6408   14.9311   -3.9450 C   0  0  0  0  0
   19.3515   15.2861   -2.5965 O   0  0  0  0  0
   20.0899   14.5517   -1.5946 C   0  0  0  0  0
   21.5588   14.9892   -1.5423 C   0  0  0  0  0
   21.6064   16.3563   -1.1557 O   0  0  0  0  0
   22.9355   17.1738   -1.5033 P   0  0  0  0  0
   24.2176   16.4519   -1.2577 O   0  0  0  0  0
   22.6706   17.5789   -3.0302 O   0  0  0  0  0
   22.7475   18.5737   -0.7487 O   0  0  0  0  0
   23.8966   19.3952   -0.6074 C   0  0  0  0  0
   23.5450   20.6342    0.2194 C   0  0  0  0  0
   23.3333   20.2150    1.6772 C   0  0  0  0  0
   22.2999   19.8011    2.1764 O   0  0  0  0  0
   24.4536   20.3125    2.4313 O   0  0  0  0  0
   24.6176   21.6593    0.1231 N   0  0  0  0  0
   13.3147   -5.3525    2.6387 H   0  0  0  0  0
   13.7651   -4.1476    3.8576 H   0  0  0  0  0
   14.4888   -4.0871    2.2382 H   0  0  0  0  0
   11.5190   -3.6651    2.8699 H   0  0  0  0  0
   12.2342   -3.6128    1.2572 H   0  0  0  0  0
   13.6699   -1.6805    1.9533 H   0  0  0  0  0
   12.9598   -1.7306    3.5682 H   0  0  0  0  0
   10.6988   -1.2799    2.5969 H   0  0  0  0  0
   11.3959   -1.2528    0.9755 H   0  0  0  0  0
   12.8589    0.6740    1.6438 H   0  0  0  0  0
   12.1392    0.6577    3.2553 H   0  0  0  0  0
    9.8860    1.1074    2.2588 H   0  0  0  0  0
   10.5965    1.0966    0.6427 H   0  0  0  0  0
   12.0888    3.0141    1.3092 H   0  0  0  0  0
   11.3187    3.0459    2.8955 H   0  0  0  0  0
    9.1044    3.5286    1.8220 H   0  0  0  0  0
    9.8462    3.4341    0.2284 H   0  0  0  0  0
   10.4135    5.5678    2.3976 H   0  0  0  0  0
   10.7594    5.4926   -0.6547 H   0  0  0  0  0
   10.9307    7.7396    1.4702 H   0  0  0  0  0
   10.5609    7.9476   -0.2384 H   0  0  0  0  0
   12.8738    7.1685   -0.8391 H   0  0  0  0  0
   13.2363    6.9212    0.8696 H   0  0  0  0  0
   12.8189    9.3632    1.2992 H   0  0  0  0  0
   12.4977    9.6004   -0.4198 H   0  0  0  0  0
   14.8174    8.8116   -0.9599 H   0  0  0  0  0
   15.1347    8.5705    0.7604 H   0  0  0  0  0
   14.7005   11.0030    1.1799 H   0  0  0  0  0
   14.3919   11.2439   -0.5404 H   0  0  0  0  0
   16.7300   10.5007   -1.0642 H   0  0  0  0  0
   17.0398   10.2526    0.6501 H   0  0  0  0  0
   16.5707   12.6851    1.0935 H   0  0  0  0  0
   16.2604   12.9493   -0.6141 H   0  0  0  0  0
   20.6224   12.4759   -1.1202 H   0  0  0  0  0
   19.9116   11.5473   -3.3578 H   0  0  0  0  0
   21.2580   12.6891   -3.4488 H   0  0  0  0  0
   19.6519   13.1952   -5.2278 H   0  0  0  0  0
   18.3219   13.2407   -4.0665 H   0  0  0  0  0
   20.6697   15.2105   -4.1935 H   0  0  0  0  0
   18.9861   15.5283   -4.5882 H   0  0  0  0  0
   19.6253   14.8568   -0.6499 H   0  0  0  0  0
   22.0553   14.8663   -2.5091 H   0  0  0  0  0
   22.1061   14.4079   -0.7931 H   0  0  0  0  0
   21.7949   17.9980   -3.1176 H   0  0  0  0  0
   24.2280   19.6865   -1.6106 H   0  0  0  0  0
   24.6985   18.8208   -0.1292 H   0  0  0  0  0
   22.6094   21.0844   -0.1306 H   0  0  0  0  0
   24.1671   19.9816    3.3099 H   0  0  0  0  0
   25.4255   21.2993    0.6418 H   0  0  0  0  0
   24.3243   22.4768    0.6602 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  4  5  1  0  0  0
  4 46  1  0  0  0
  4 47  1  0  0  0
  5  6  1  0  0  0
  5 48  1  0  0  0
  5 49  1  0  0  0
  6  7  1  0  0  0
  6 50  1  0  0  0
  6 51  1  0  0  0
  7  8  1  0  0  0
  7 52  1  0  0  0
  7 53  1  0  0  0
  8  9  1  0  0  0
  8 54  1  0  0  0
  8 55  1  0  0  0
  9 10  2  0  0  0
  9 56  1  0  0  0
 10 11  1  0  0  0
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 34 38  1  0  0  0
 34 35  1  0  0  0
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 38 88  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3813825

>  <PubChem CID>
127052743

>  <Formula>
C27H50NO9P

>  <Molecular Weight>
563.669000

>  <IUPAC Name>
(2S)-2-amino-3-[hydroxy-[[(2R,3R)-3-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methoxy]phosphoryl]oxypropanoic acid

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OC1CCCOC1COP(=O)(O)OCC(C(=O)O)N

>  <Isomeric SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1CCCO[C@@H]1COP(=O)(O)OC[C@@H](C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C27H50NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26(29)37-24-18-17-20-34-25(24)22-36-38(32,33)35-21-23(28)27(30)31/h9-10,23-25H,2-8,11-22,28H2,1H3,(H,30,31)(H,32,33)/b10-9-/t23-,24+,25+/m0/s1

>  <InChI Key>
RSSMNMOOWFOBSD-SXRUTACXSA-N

