
 CHEMBL436763

 68 68  0  0  0  0  0  0  0  0999 V2000
    0.7916    9.6732   -1.6013 C   0  0  0  0  0
    2.3013    9.5777   -1.7499 C   0  0  0  0  0
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    4.3308    8.0944   -1.5491 C   0  0  0  0  0
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    6.3726    6.6347   -1.3318 C   0  0  0  0  0
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    8.4152    5.2443   -1.0356 C   0  0  0  0  0
    9.2534    5.3604    0.0059 C   0  0  0  0  0
   10.7485    5.3948   -0.1269 C   0  0  0  0  0
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   13.3130    8.3085    0.0563 C   0  0  0  0  0
   14.8380    8.3497   -0.0387 C   0  0  0  0  0
   15.3743    9.7767    0.0859 C   0  0  0  0  0
   16.9019    9.7924    0.0043 C   0  0  0  0  0
   17.4618   11.2065    0.1621 C   0  0  0  0  0
   18.9884   11.2236    0.1375 C   0  0  0  0  0
   19.4698   10.7680   -1.1326 O   0  0  0  0  0
   20.5697   11.6396   -1.4164 C   0  0  0  0  0
   20.1288   12.9488   -0.8062 C   0  0  0  0  0
   19.4573   12.5515    0.3977 O   0  0  0  0  0
   21.2769   13.9021   -0.5299 C   0  0  0  0  0
   21.9088   14.2373   -1.7503 O   0  0  0  0  0
   23.2658   15.1075   -1.6300 P   0  0  0  0  0
   23.1874   16.1138   -0.5241 O   0  0  0  0  0
   24.2721   13.9287   -1.1865 O   0  0  0  0  0
   23.7558   15.4334   -3.0135 O   0  0  0  0  0
    0.4486   10.6802   -1.8586 H   0  0  0  0  0
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    2.7742   10.3212   -1.0975 H   0  0  0  0  0
    2.5781    9.8283   -2.7806 H   0  0  0  0  0
    2.3358    7.4393   -2.0540 H   0  0  0  0  0
    2.5286    7.9324   -0.3701 H   0  0  0  0  0
    4.8043    8.8413   -0.9001 H   0  0  0  0  0
    4.6141    8.3375   -2.5806 H   0  0  0  0  0
    4.3876    5.9516   -1.8402 H   0  0  0  0  0
    4.5668    6.4592   -0.1583 H   0  0  0  0  0
    6.8296    7.4214   -0.7174 H   0  0  0  0  0
    6.6525    6.8408   -2.3728 H   0  0  0  0  0
    6.4955    4.4781   -1.5314 H   0  0  0  0  0
    6.6191    5.0553    0.1267 H   0  0  0  0  0
    8.8147    5.1583   -2.0442 H   0  0  0  0  0
    8.8543    5.4688    1.0125 H   0  0  0  0  0
   11.0587    5.0031   -1.1033 H   0  0  0  0  0
   11.1838    4.7333    0.6315 H   0  0  0  0  0
   10.9626    7.2156    1.0264 H   0  0  0  0  0
   10.8275    7.4733   -0.7131 H   0  0  0  0  0
   13.1094    6.4495   -1.0231 H   0  0  0  0  0
   13.2407    6.2546    0.7264 H   0  0  0  0  0
   12.9907    8.7400    1.0115 H   0  0  0  0  0
   12.8778    8.9240   -0.7405 H   0  0  0  0  0
   15.1577    7.9206   -0.9962 H   0  0  0  0  0
   15.2697    7.7267    0.7542 H   0  0  0  0  0
   15.0508   10.2096    1.0403 H   0  0  0  0  0
   14.9552   10.4011   -0.7124 H   0  0  0  0  0
   17.2180    9.3713   -0.9576 H   0  0  0  0  0
   17.3151    9.1483    0.7902 H   0  0  0  0  0
   17.1085   11.6518    1.1002 H   0  0  0  0  0
   17.0767   11.8408   -0.6464 H   0  0  0  0  0
   19.3918   10.5685    0.9180 H   0  0  0  0  0
   21.4608   11.2271   -0.9294 H   0  0  0  0  0
   20.7404   11.6960   -2.4948 H   0  0  0  0  0
   19.3854   13.4249   -1.4583 H   0  0  0  0  0
   21.9950   13.4459    0.1613 H   0  0  0  0  0
   20.8949   14.8093   -0.0488 H   0  0  0  0  0
   24.8439   13.8698   -1.9732 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
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  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  2  0  0  0
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 24 25  1  0  0  0
 25 28  1  0  0  0
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 25 26  2  0  0  0
 27 68  1  0  0  0
M  CHG  1  28  -1
M  END

>  <Chemical Name>
CHEMBL436763

>  <PubChem CID>
91936395

>  <Formula>
C21H40O6P-

>  <Molecular Weight>
419.519000

>  <IUPAC Name>
[(2R,4R)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCC=CCCCCCCCCC1OCC(O1)COP(=O)(O)[O-]

>  <Isomeric SMILES>
CCCCCCC/C=C/CCCCCCCC[C@@H]1OC[C@@H](O1)COP(=O)(O)[O-]

>  <InChI Std. ID>
InChI=1S/C21H41O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-18-20(27-21)19-26-28(22,23)24/h8-9,20-21H,2-7,10-19H2,1H3,(H2,22,23,24)/p-1/b9-8+/t20-,21-/m1/s1

>  <InChI Key>
VOGLVEXYHHYNNM-OBDVNYBASA-M

