
 CHEMBL382116

 69 68  0  0  0  0  0  0  0  0999 V2000
    7.0304    5.8581    9.2235 C   0  0  0  0  0
    6.4926    6.8095    8.1637 C   0  0  0  0  0
    7.5807    7.5344    7.3586 C   0  0  0  0  0
    8.3613    6.5843    6.4426 C   0  0  0  0  0
    9.2398    7.2860    5.3970 C   0  0  0  0  0
   10.4130    8.0631    5.9996 C   0  0  0  0  0
   11.4549    8.5093    4.9588 C   0  0  0  0  0
   10.9508    9.5104    3.9507 C   0  0  0  0  0
   11.3419    9.5395    2.6654 C   0  0  0  0  0
   10.8465   10.5438    1.6583 C   0  0  0  0  0
   11.9314   11.4866    1.1143 C   0  0  0  0  0
   13.0003   10.8435    0.2142 C   0  0  0  0  0
   12.4357   10.3534   -1.1231 C   0  0  0  0  0
   13.5087    9.7700   -2.0558 C   0  0  0  0  0
   12.8581    9.2973   -3.3616 C   0  0  0  0  0
   13.8507    8.7018   -4.3684 C   0  0  0  0  0
   13.1438    7.9838   -5.5310 C   0  0  0  0  0
   12.2762    8.8816   -6.4109 C   0  0  0  0  0
   13.0570    9.6162   -7.3531 O   0  0  0  0  0
   12.1112    9.9193   -8.3809 C   0  0  0  0  0
   11.2040    8.7025   -8.4201 C   0  0  0  0  0
   11.3305    8.0862   -7.1274 O   0  0  0  0  0
    9.7443    9.0251   -8.7365 C   0  0  0  0  0
    9.1876    9.8522   -7.7223 O   0  0  0  0  0
    7.5899   10.0518   -7.7050 P   0  0  0  0  0
    7.2125   10.8451   -6.4770 O   0  0  0  0  0
    7.3886   10.9553   -8.9988 O   0  0  0  0  0
    6.8989    8.7554   -8.0122 O   0  0  0  0  0
    7.5263   10.8870   -4.2769 K   0  0  0  0  0
    7.4322    6.4153   10.0744 H   0  0  0  0  0
    7.8161    5.2060    8.8372 H   0  0  0  0  0
    6.2233    5.2203    9.5965 H   0  0  0  0  0
    5.8569    7.5551    8.6576 H   0  0  0  0  0
    5.8428    6.2534    7.4775 H   0  0  0  0  0
    7.0920    8.3017    6.7461 H   0  0  0  0  0
    8.2622    8.0546    8.0417 H   0  0  0  0  0
    7.6488    5.9477    5.9045 H   0  0  0  0  0
    8.9874    5.9164    7.0443 H   0  0  0  0  0
    8.6213    7.9519    4.7854 H   0  0  0  0  0
    9.6344    6.5139    4.7247 H   0  0  0  0  0
   10.9229    7.4291    6.7346 H   0  0  0  0  0
   10.0379    8.9378    6.5445 H   0  0  0  0  0
   11.8568    7.6229    4.4507 H   0  0  0  0  0
   12.2898    8.9721    5.4987 H   0  0  0  0  0
   10.2514   10.2577    4.3185 H   0  0  0  0  0
   12.0529    8.7987    2.3053 H   0  0  0  0  0
   10.0632   11.1630    2.1150 H   0  0  0  0  0
   10.3595   10.0063    0.8371 H   0  0  0  0  0
   12.4347   11.9745    1.9584 H   0  0  0  0  0
   11.4373   12.2877    0.5490 H   0  0  0  0  0
   13.4979   10.0222    0.7391 H   0  0  0  0  0
   13.7701   11.5990    0.0120 H   0  0  0  0  0
   11.9375   11.1896   -1.6299 H   0  0  0  0  0
   11.6742    9.5870   -0.9419 H   0  0  0  0  0
   14.0091    8.9278   -1.5621 H   0  0  0  0  0
   14.2725   10.5268   -2.2700 H   0  0  0  0  0
   12.3461   10.1500   -3.8193 H   0  0  0  0  0
   12.0921    8.5493   -3.1254 H   0  0  0  0  0
   14.4865    7.9682   -3.8557 H   0  0  0  0  0
   14.5136    9.4854   -4.7540 H   0  0  0  0  0
   12.5303    7.1710   -5.1222 H   0  0  0  0  0
   13.9095    7.5040   -6.1559 H   0  0  0  0  0
   11.7023    9.5953   -5.8109 H   0  0  0  0  0
   11.5883   10.8428   -8.1066 H   0  0  0  0  0
   12.6273   10.0826   -9.3323 H   0  0  0  0  0
   11.5823    7.9803   -9.1531 H   0  0  0  0  0
    9.1788    8.0881   -8.7840 H   0  0  0  0  0
    9.6643    9.5428   -9.6979 H   0  0  0  0  0
    6.8495   10.4120   -9.6029 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>
CHEMBL382116

>  <PubChem CID>
44406675

>  <Formula>
C21H40KO6P

>  <Molecular Weight>
458.617000

>  <IUPAC Name>
potassium;[(2R,4S)-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+;/m0./s1

>  <InChI Key>
XPLLOSDMHARKBM-SCACHBFTSA-M

