
 CHEMBL436763

 69 68  0  0  0  0  0  0  0  0999 V2000
    9.9326    9.0566    9.7606 C   0  0  0  0  0
   10.5598    7.8643   10.4630 C   0  0  0  0  0
   11.6043    7.1051    9.6400 C   0  0  0  0  0
   11.0649    6.2403    8.4952 C   0  0  0  0  0
   10.6973    7.0241    7.2324 C   0  0  0  0  0
   10.3749    6.0851    6.0626 C   0  0  0  0  0
   10.0003    6.8328    4.7735 C   0  0  0  0  0
   11.1601    7.5687    4.1615 C   0  0  0  0  0
   11.0529    8.4268    3.1317 C   0  0  0  0  0
   12.2325    9.1983    2.6089 C   0  0  0  0  0
   12.2119    9.4888    1.1066 C   0  0  0  0  0
   12.3013    8.2485    0.2107 C   0  0  0  0  0
   12.4987    8.6748   -1.2496 C   0  0  0  0  0
   12.4741    7.4866   -2.2108 C   0  0  0  0  0
   12.4659    7.8807   -3.6933 C   0  0  0  0  0
   11.3580    8.8252   -4.1800 C   0  0  0  0  0
    9.9483    8.2347   -4.2990 C   0  0  0  0  0
    9.2451    7.8922   -2.9928 C   0  0  0  0  0
    9.2919    8.9765   -2.0731 O   0  0  0  0  0
    8.2063    8.6934   -1.1952 C   0  0  0  0  0
    7.1397    8.1705   -2.1375 C   0  0  0  0  0
    7.8675    7.5761   -3.2447 O   0  0  0  0  0
    6.2282    7.1601   -1.4456 C   0  0  0  0  0
    5.2335    6.6056   -2.2915 O   0  0  0  0  0
    4.1324    7.5517   -2.9844 P   0  0  0  0  0
    2.9143    6.7410   -3.2868 O   0  0  0  0  0
    3.7228    8.4914   -1.7578 O   0  0  0  0  0
    4.7802    8.3902   -4.0567 O   0  0  0  0  0
    6.3386    8.0701   -5.6383 K   0  0  0  0  0
    9.4751    9.7266   10.4964 H   0  0  0  0  0
    9.1356    8.7438    9.0822 H   0  0  0  0  0
   10.6753    9.6299    9.1975 H   0  0  0  0  0
    9.7738    7.1808   10.8037 H   0  0  0  0  0
   11.0599    8.2369   11.3660 H   0  0  0  0  0
   12.1239    6.4310   10.3342 H   0  0  0  0  0
   12.3668    7.7983    9.2654 H   0  0  0  0  0
   10.2070    5.6509    8.8402 H   0  0  0  0  0
   11.8515    5.5206    8.2329 H   0  0  0  0  0
   11.5255    7.6899    6.9663 H   0  0  0  0  0
    9.8220    7.6499    7.4166 H   0  0  0  0  0
    9.5342    5.4400    6.3474 H   0  0  0  0  0
   11.2293    5.4238    5.8703 H   0  0  0  0  0
    9.1814    7.5317    4.9844 H   0  0  0  0  0
    9.6312    6.0983    4.0474 H   0  0  0  0  0
   12.1389    7.4114    4.6101 H   0  0  0  0  0
   10.0810    8.6167    2.6827 H   0  0  0  0  0
   13.1692    8.6862    2.8614 H   0  0  0  0  0
   12.2474   10.1635    3.1312 H   0  0  0  0  0
   13.0611   10.1466    0.8849 H   0  0  0  0  0
   11.3068   10.0542    0.8537 H   0  0  0  0  0
   11.3808    7.6605    0.3042 H   0  0  0  0  0
   13.1342    7.6096    0.5244 H   0  0  0  0  0
   13.4557    9.2008   -1.3543 H   0  0  0  0  0
   11.7182    9.3958   -1.5036 H   0  0  0  0  0
   11.6298    6.8320   -1.9886 H   0  0  0  0  0
   13.3674    6.8745   -2.0290 H   0  0  0  0  0
   12.4456    6.9665   -4.2994 H   0  0  0  0  0
   13.4270    8.3649   -3.9111 H   0  0  0  0  0
   11.6445    9.1481   -5.1906 H   0  0  0  0  0
   11.3359    9.7449   -3.5870 H   0  0  0  0  0
    9.9603    7.3518   -4.9499 H   0  0  0  0  0
    9.3331    8.9750   -4.8288 H   0  0  0  0  0
    9.6866    7.0033   -2.5359 H   0  0  0  0  0
    8.5386    7.9447   -0.4665 H   0  0  0  0  0
    7.8995    9.5951   -0.6575 H   0  0  0  0  0
    6.5787    9.0126   -2.5504 H   0  0  0  0  0
    5.7508    7.6029   -0.5651 H   0  0  0  0  0
    6.8279    6.3127   -1.0916 H   0  0  0  0  0
    2.8250    8.1864   -1.5205 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  2  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 11 50  1  0  0  0
 12 13  1  0  0  0
 12 51  1  0  0  0
 12 52  1  0  0  0
 13 14  1  0  0  0
 13 53  1  0  0  0
 13 54  1  0  0  0
 14 15  1  0  0  0
 14 55  1  0  0  0
 14 56  1  0  0  0
 15 16  1  0  0  0
 15 57  1  0  0  0
 15 58  1  0  0  0
 16 17  1  0  0  0
 16 59  1  0  0  0
 16 60  1  0  0  0
 17 18  1  0  0  0
 17 61  1  0  0  0
 17 62  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 18 63  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 64  1  0  0  0
 20 65  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 66  1  0  0  0
 23 24  1  0  0  0
 23 67  1  0  0  0
 23 68  1  0  0  0
 24 25  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 69  1  0  0  0
M  CHG  2  28  -1  29   1
M  END

>  <Chemical Name>
CHEMBL436763

>  <PubChem CID>
23701125

>  <Formula>
C21H40KO6P

>  <Molecular Weight>
458.617000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C21H41O6P.K/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);/q;+1/p-1/b9-8+;/t20-,21-;/m1./s1

>  <InChI Key>
XPLLOSDMHARKBM-XHYZWKIJSA-M

