
 CHEMBL3814362

 88 88  0  0  0  0  0  0  0  0999 V2000
   12.7242   -4.3133    2.9680 C   0  0  0  0  0
   11.6710   -3.4294    2.3195 C   0  0  0  0  0
   11.9965   -1.9470    2.4986 C   0  0  0  0  0
   10.9327   -1.0628    1.8464 C   0  0  0  0  0
   11.2753    0.4199    1.9950 C   0  0  0  0  0
   10.2279    1.3034    1.3155 C   0  0  0  0  0
   10.5909    2.7836    1.4385 C   0  0  0  0  0
    9.5881    3.6678    0.6961 C   0  0  0  0  0
    9.9767    5.1148    0.7979 C   0  0  0  0  0
   10.4759    5.8243   -0.2259 C   0  0  0  0  0
   10.8863    7.2646   -0.1254 C   0  0  0  0  0
   12.4049    7.4118   -0.2431 C   0  0  0  0  0
   12.8232    8.8812   -0.1830 C   0  0  0  0  0
   14.3419    9.0377   -0.2798 C   0  0  0  0  0
   14.7406   10.5139   -0.2671 C   0  0  0  0  0
   16.2556   10.6927   -0.3603 C   0  0  0  0  0
   16.6288   12.1698   -0.3831 C   0  0  0  0  0
   18.1243   12.3440   -0.3907 C   0  0  0  0  0
   18.8134   12.3783    0.6179 O   0  0  0  0  0
   18.5895   12.4392   -1.6722 O   0  0  0  0  0
   20.0126   12.6399   -1.7708 C   0  0  0  0  0
   20.4150   14.1055   -1.5355 C   0  0  0  0  0
   19.9782   15.0184   -2.6972 C   0  0  0  0  0
   20.4580   16.4481   -2.4412 C   0  0  0  0  0
   21.9503   16.4719   -2.1358 C   0  0  0  0  0
   22.2963   15.4695   -1.0423 C   0  0  0  0  0
   21.8437   14.1608   -1.3944 O   0  0  0  0  0
   18.5653   15.0375   -2.8416 O   0  0  0  0  0
   17.9900   14.8313   -4.3247 P   0  0  0  0  0
   18.6665   15.6228   -5.3939 O   0  0  0  0  0
   18.1131   13.2436   -4.4931 O   0  0  0  0  0
   16.4037   15.0313   -4.1967 O   0  0  0  0  0
   15.7189   15.3065   -5.4109 C   0  0  0  0  0
   14.2205   15.5117   -5.1676 C   0  0  0  0  0
   14.0048   16.8526   -4.4474 C   0  0  0  0  0
   14.2077   17.0381   -3.2566 O   0  0  0  0  0
   13.5733   17.8485   -5.2603 O   0  0  0  0  0
   13.4663   15.4462   -6.4412 N   0  0  0  0  0
   12.4772   -5.3690    2.8181 H   0  0  0  0  0
   12.7826   -4.1275    4.0452 H   0  0  0  0  0
   13.7121   -4.1305    2.5333 H   0  0  0  0  0
   10.6924   -3.6524    2.7601 H   0  0  0  0  0
   11.6086   -3.6697    1.2517 H   0  0  0  0  0
   12.9764   -1.7311    2.0554 H   0  0  0  0  0
   12.0663   -1.7106    3.5673 H   0  0  0  0  0
    9.9563   -1.2624    2.3044 H   0  0  0  0  0
   10.8485   -1.3147    0.7822 H   0  0  0  0  0
   12.2601    0.6136    1.5522 H   0  0  0  0  0
   11.3427    0.6789    3.0585 H   0  0  0  0  0
    9.2444    1.1265    1.7673 H   0  0  0  0  0
   10.1517    1.0306    0.2559 H   0  0  0  0  0
   11.5969    2.9470    1.0308 H   0  0  0  0  0
   10.6259    3.0662    2.4984 H   0  0  0  0  0
    8.5852    3.5415    1.1207 H   0  0  0  0  0
    9.5273    3.3586   -0.3546 H   0  0  0  0  0
    9.8475    5.5847    1.7709 H   0  0  0  0  0
   10.6110    5.3492   -1.1958 H   0  0  0  0  0
   10.5448    7.7003    0.8215 H   0  0  0  0  0
   10.3908    7.8239   -0.9280 H   0  0  0  0  0
   12.7511    6.9712   -1.1867 H   0  0  0  0  0
   12.8942    6.8573    0.5679 H   0  0  0  0  0
   12.4687    9.3267    0.7545 H   0  0  0  0  0
   12.3442    9.4300   -1.0030 H   0  0  0  0  0
   14.7041    8.5669   -1.2017 H   0  0  0  0  0
   14.8200    8.5177    0.5593 H   0  0  0  0  0
   14.3732   10.9843    0.6533 H   0  0  0  0  0
   14.2591   11.0292   -1.1071 H   0  0  0  0  0
   16.6363   10.2020   -1.2646 H   0  0  0  0  0
   16.7404   10.1990    0.4913 H   0  0  0  0  0
   16.2376   12.6891    0.4997 H   0  0  0  0  0
   16.1986   12.6754   -1.2557 H   0  0  0  0  0
   20.3179   12.3224   -2.7748 H   0  0  0  0  0
   20.5420   11.9683   -1.0827 H   0  0  0  0  0
   19.9464   14.4513   -0.6051 H   0  0  0  0  0
   20.4539   14.6586   -3.6195 H   0  0  0  0  0
   20.2350   17.0830   -3.3067 H   0  0  0  0  0
   19.8980   16.8805   -1.6016 H   0  0  0  0  0
   22.4969   16.2086   -3.0496 H   0  0  0  0  0
   22.2628   17.4793   -1.8418 H   0  0  0  0  0
   23.3818   15.4223   -0.9106 H   0  0  0  0  0
   21.8582   15.7605   -0.0804 H   0  0  0  0  0
   17.7833   12.7852   -3.6968 H   0  0  0  0  0
   15.8780   14.4558   -6.0841 H   0  0  0  0  0
   16.1531   16.1997   -5.8755 H   0  0  0  0  0
   13.8254   14.7322   -4.5064 H   0  0  0  0  0
   13.4574   17.5313   -6.1740 H   0  0  0  0  0
   13.9101   15.9169   -7.2243 H   0  0  0  0  0
   12.4839   15.6896   -6.3280 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
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  1 41  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
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  5  6  1  0  0  0
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  6  7  1  0  0  0
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  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
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  9 10  2  0  0  0
  9 56  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3814362

>  <PubChem CID>
78319777

>  <Formula>
C27H50NO9P

>  <Molecular Weight>
563.669000

>  <IUPAC Name>
(2S)-2-amino-3-[hydroxy-[(2R,3S)-2-[[(Z)-octadec-9-enoyl]oxymethyl]oxan-3-yl]oxyphosphoryl]oxypropanoic acid

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC1C(CCCO1)OP(=O)(O)OCC(C(=O)O)N

>  <Isomeric SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H]1[C@H](CCCO1)OP(=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)35-22-25-24(18-17-20-34-25)37-38(32,33)36-21-23(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>
VWKCFDZBVNFTLU-AUMIFUJISA-N

