
 CHEMBL383362

 65 64  0  0  0  0  0  0  0  0999 V2000
    7.3199    4.4392   -3.9604 C   0  0  0  0  0
    8.4202    4.0284   -4.8795 C   0  0  0  0  0
    9.4997    3.3312   -4.4907 C   0  0  0  0  0
   10.6339    2.9473   -5.4027 C   0  0  0  0  0
   11.8231    3.8623   -5.2841 C   0  0  0  0  0
   11.7622    5.1962   -5.1285 C   0  0  0  0  0
   12.9487    6.0977   -4.9671 C   0  0  0  0  0
   13.0018    6.8293   -3.6493 C   0  0  0  0  0
   12.2079    6.6610   -2.5754 C   0  0  0  0  0
   12.2874    7.4010   -1.2612 C   0  0  0  0  0
   13.4587    8.3775   -1.1104 C   0  0  0  0  0
   13.5281    9.0464    0.2642 C   0  0  0  0  0
   12.3349    9.9290    0.6400 C   0  0  0  0  0
   12.1108   11.1094   -0.3114 C   0  0  0  0  0
   10.9105   11.9827    0.0790 C   0  0  0  0  0
   11.0924   12.7022    1.4188 C   0  0  0  0  0
    9.9177   13.6069    1.8204 C   0  0  0  0  0
    8.6297   12.8940    2.2463 C   0  0  0  0  0
    7.9668   12.3095    1.1186 O   0  0  0  0  0
    7.5169   11.0409    1.6008 C   0  0  0  0  0
    8.5746   10.6557    2.6077 C   0  0  0  0  0
    8.8704   11.9012    3.2551 O   0  0  0  0  0
    8.1293    9.5750    3.5846 C   0  0  0  0  0
    7.6415    8.4161    2.9226 O   0  0  0  0  0
    8.7051    7.5655    2.0653 P   0  0  0  0  0
    9.7342    6.9275    2.9339 O   0  0  0  0  0
    7.7432    6.3467    1.6278 O   0  0  0  0  0
    9.0081    8.2577    0.7652 O   0  0  0  0  0
    8.0344    7.4447   -1.1210 K   0  0  0  0  0
    7.3378    5.5254   -3.8256 H   0  0  0  0  0
    7.4071    3.9704   -2.9752 H   0  0  0  0  0
    6.3520    4.1613   -4.3868 H   0  0  0  0  0
    8.3347    4.3465   -5.9169 H   0  0  0  0  0
    9.6058    3.0236   -3.4521 H   0  0  0  0  0
   10.3128    2.9028   -6.4500 H   0  0  0  0  0
   10.9457    1.9301   -5.1344 H   0  0  0  0  0
   12.7966    3.3777   -5.3334 H   0  0  0  0  0
   10.7952    5.6930   -5.1135 H   0  0  0  0  0
   12.9167    6.8433   -5.7710 H   0  0  0  0  0
   13.8840    5.5394   -5.0915 H   0  0  0  0  0
   13.8015    7.5661   -3.6053 H   0  0  0  0  0
   11.4247    5.9064   -2.6096 H   0  0  0  0  0
   12.3414    6.6535   -0.4598 H   0  0  0  0  0
   11.3394    7.9353   -1.1336 H   0  0  0  0  0
   13.4163    9.1444   -1.8919 H   0  0  0  0  0
   14.3994    7.8320   -1.2601 H   0  0  0  0  0
   14.4413    9.6528    0.3071 H   0  0  0  0  0
   13.6385    8.2692    1.0309 H   0  0  0  0  0
   12.5198   10.3022    1.6530 H   0  0  0  0  0
   11.4273    9.3217    0.6980 H   0  0  0  0  0
   11.9253   10.7331   -1.3239 H   0  0  0  0  0
   13.0159   11.7259   -0.3601 H   0  0  0  0  0
   10.0178   11.3528    0.0858 H   0  0  0  0  0
   10.7570   12.7319   -0.7075 H   0  0  0  0  0
   11.9906   13.3290    1.3482 H   0  0  0  0  0
   11.2826   11.9883    2.2256 H   0  0  0  0  0
    9.7006   14.3002    0.9992 H   0  0  0  0  0
   10.2613   14.2053    2.6738 H   0  0  0  0  0
    7.9455   13.6345    2.6764 H   0  0  0  0  0
    6.5352   11.1864    2.0654 H   0  0  0  0  0
    7.4167   10.3405    0.7690 H   0  0  0  0  0
    9.4895   10.3385    2.1003 H   0  0  0  0  0
    7.3264    9.9567    4.2253 H   0  0  0  0  0
    8.9493    9.3026    4.2586 H   0  0  0  0  0
    7.8762    5.7011    2.3526 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  2  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 15 53  1  0  0  0
 15 54  1  0  0  0
 16 17  1  0  0  0
 16 55  1  0  0  0
 16 56  1  0  0  0
 17 18  1  0  0  0
 17 57  1  0  0  0
 17 58  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 18 59  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 60  1  0  0  0
 20 61  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 62  1  0  0  0
 23 24  1  0  0  0
 23 63  1  0  0  0
 23 64  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 65  1  0  0  0
M  CHG  2  28  -1  29   1
M  END

>  <Chemical Name>
CHEMBL383362

>  <PubChem CID>
44406649

>  <Formula>
C21H36KO6P

>  <Molecular Weight>
454.585000

>  <IUPAC Name>
potassium;[2-[(9E,12E,15E)-heptadeca-9,12,15-trienyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

>  <Isomeric SMILES>
C/C=C/C/C=C/C/C=C/CCCCCCCCC1OCC(O1)COP(=O)(O)[O-].[K+]

>  <InChI Std. ID>
InChI=1S/C21H37O6P.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;/h2-3,5-6,8-9,20-21H,4,7,10-19H2,1H3,(H2,22,23,24);/q;+1/p-1/b3-2+,6-5+,9-8+;

>  <InChI Key>
ZJHWIQKBTLTBHF-BJCCUALNSA-M

