
 CHEMBL3577159

 82 81  0  0  0  0  0  0  0  0999 V2000
   10.6673   -4.1114    3.2102 C   0  0  0  0  0
    9.7426   -3.0974    2.5562 C   0  0  0  0  0
   10.2514   -1.6688    2.7482 C   0  0  0  0  0
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    8.9089    1.7846    1.5803 C   0  0  0  0  0
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    8.5607    4.2101    0.9699 C   0  0  0  0  0
    9.1394    5.5947    1.0332 C   0  0  0  0  0
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    9.9357    1.0149    3.3188 H   0  0  0  0  0
    7.9131    1.7332    2.0368 H   0  0  0  0  0
    8.7932    1.5247    0.5208 H   0  0  0  0  0
   10.4692    3.2438    1.2790 H   0  0  0  0  0
    9.5397    3.4830    2.7588 H   0  0  0  0  0
    7.5618    4.2240    1.4216 H   0  0  0  0  0
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    9.0790    6.1069    1.9910 H   0  0  0  0  0
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    9.9980    8.1147    0.9241 H   0  0  0  0  0
    9.9493    8.1372   -0.8353 H   0  0  0  0  0
   12.1796    6.8617   -0.8350 H   0  0  0  0  0
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   12.1556    9.3148   -1.1295 H   0  0  0  0  0
   14.3659    8.0597   -0.8034 H   0  0  0  0  0
   14.3098    8.5211    0.8991 H   0  0  0  0  0
   14.2164   10.9562    0.1840 H   0  0  0  0  0
   14.3566   10.4330   -1.4956 H   0  0  0  0  0
   16.5596    9.2867   -0.8794 H   0  0  0  0  0
   16.4084    9.9762    0.7324 H   0  0  0  0  0
   16.3543   12.3009   -0.3199 H   0  0  0  0  0
   16.5734   11.5268   -1.9040 H   0  0  0  0  0
   20.7165   12.2041   -2.4768 H   0  0  0  0  0
   20.7564   11.5160   -0.8782 H   0  0  0  0  0
   20.3713   14.4714   -1.6266 H   0  0  0  0  0
   20.5116   13.3474    1.2164 H   0  0  0  0  0
   18.9980   13.8887    0.4341 H   0  0  0  0  0
   22.1327   15.7785    2.6408 H   0  0  0  0  0
   20.4430   17.8559    4.2266 H   0  0  0  0  0
   18.7345   17.7509    3.7476 H   0  0  0  0  0
   20.7014   19.9176    2.8206 H   0  0  0  0  0
   17.6854   19.6456    2.3289 H   0  0  0  0  0
   18.9621   19.5043    1.1047 H   0  0  0  0  0
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   19.2667   21.3428    4.1172 H   0  0  0  0  0
   22.4291   13.1680   -0.1552 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3577159

>  <PubChem CID>
122177507

>  <Formula>
C24H48NO8P

>  <Molecular Weight>
509.621000

>  <IUPAC Name>
[(2R)-3-[[(2R)-2-amino-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)N)O

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

>  <InChI Std. ID>
InChI=1S/C24H48NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-20-23(27)21-33-34(29,30)32-19-22(25)18-26/h9-10,22-23,26-27H,2-8,11-21,25H2,1H3,(H,29,30)/b10-9-/t22-,23-/m1/s1

>  <InChI Key>
KWNLRMSDTHZRLU-XSZXJSRZSA-N

