
 CHEMBL383362

 64 64  0  0  0  0  0  0  0  0999 V2000
    7.6001    9.8630   -5.6929 C   0  0  0  0  0
    6.4738    9.1545   -5.0142 C   0  0  0  0  0
    6.3728    9.0190   -3.6822 C   0  0  0  0  0
    5.2620    8.2954   -2.9786 C   0  0  0  0  0
    5.7072    6.9278   -2.5538 C   0  0  0  0  0
    6.1403    6.6243   -1.3194 C   0  0  0  0  0
    6.6520    5.2720   -0.9162 C   0  0  0  0  0
    8.1491    5.2339   -0.9950 C   0  0  0  0  0
    8.9725    5.3238    0.0606 C   0  0  0  0  0
   10.4697    5.3359   -0.0625 C   0  0  0  0  0
   11.0172    6.7562    0.0881 C   0  0  0  0  0
   12.5393    6.7833   -0.0498 C   0  0  0  0  0
   13.0810    8.2107    0.0484 C   0  0  0  0  0
   14.6041    8.2308   -0.0766 C   0  0  0  0  0
   15.1589    9.6513    0.0405 C   0  0  0  0  0
   16.6857    9.6526   -0.0593 C   0  0  0  0  0
   17.2576   11.0604    0.1078 C   0  0  0  0  0
   18.7843   11.0680    0.0753 C   0  0  0  0  0
   19.2561   10.6320   -1.2058 O   0  0  0  0  0
   20.3422   11.5197   -1.4952 C   0  0  0  0  0
   19.9002   12.8146   -0.8556 C   0  0  0  0  0
   19.2608   12.3888    0.3556 O   0  0  0  0  0
   21.0416   13.7781   -0.5853 C   0  0  0  0  0
   21.6411   14.1499   -1.8120 O   0  0  0  0  0
   22.9328   15.1153   -1.7049 P   0  0  0  0  0
   22.7860   16.1275   -0.6097 O   0  0  0  0  0
   24.0221   14.0180   -1.2501 O   0  0  0  0  0
   23.3946   15.4604   -3.0928 O   0  0  0  0  0
    8.1798    9.1548   -6.2909 H   0  0  0  0  0
    8.2767   10.3425   -4.9781 H   0  0  0  0  0
    7.2057   10.6357   -6.3584 H   0  0  0  0  0
    5.7164    8.7152   -5.6613 H   0  0  0  0  0
    7.1439    9.4428   -3.0401 H   0  0  0  0  0
    4.3816    8.1985   -3.6246 H   0  0  0  0  0
    4.9430    8.8919   -2.1155 H   0  0  0  0  0
    5.7074    6.1631   -3.3278 H   0  0  0  0  0
    6.1786    7.3979   -0.5559 H   0  0  0  0  0
    6.2426    4.4873   -1.5640 H   0  0  0  0  0
    6.3009    5.0466    0.0976 H   0  0  0  0  0
    8.5688    5.1608   -1.9971 H   0  0  0  0  0
    8.5634    5.4249    1.0630 H   0  0  0  0  0
   10.7790    4.9194   -1.0298 H   0  0  0  0  0
   10.8920    4.6813    0.7097 H   0  0  0  0  0
   10.7290    7.1658    1.0642 H   0  0  0  0  0
   10.5710    7.4057   -0.6757 H   0  0  0  0  0
   12.8303    6.3477   -1.0136 H   0  0  0  0  0
   12.9889    6.1628    0.7347 H   0  0  0  0  0
   12.7832    8.6518    1.0072 H   0  0  0  0  0
   12.6385    8.8281   -0.7432 H   0  0  0  0  0
   14.8999    7.7997   -1.0407 H   0  0  0  0  0
   15.0430    7.6013    0.7069 H   0  0  0  0  0
   14.8518   10.0877    0.9986 H   0  0  0  0  0
   14.7365   10.2807   -0.7526 H   0  0  0  0  0
   16.9871    9.2392   -1.0291 H   0  0  0  0  0
   17.1019    8.9971    0.7151 H   0  0  0  0  0
   16.9133   11.4997    1.0522 H   0  0  0  0  0
   16.8723   11.7054   -0.6925 H   0  0  0  0  0
   19.1878   10.3975    0.8423 H   0  0  0  0  0
   21.2454   11.1083   -1.0312 H   0  0  0  0  0
   20.4921   11.5949   -2.5751 H   0  0  0  0  0
   19.1377   13.2923   -1.4838 H   0  0  0  0  0
   21.7836   13.3174    0.0766 H   0  0  0  0  0
   20.6560   14.6660   -0.0737 H   0  0  0  0  0
   24.5962   13.9918   -2.0376 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  2  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  2  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 13 49  1  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 14 51  1  0  0  0
 15 16  1  0  0  0
 15 52  1  0  0  0
 15 53  1  0  0  0
 16 17  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 56  1  0  0  0
 17 57  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 18 58  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 59  1  0  0  0
 20 60  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 61  1  0  0  0
 23 24  1  0  0  0
 23 62  1  0  0  0
 23 63  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 64  1  0  0  0
M  CHG  1  28  -1
M  END

>  <Chemical Name>
CHEMBL383362

>  <PubChem CID>
91936394

>  <Formula>
C21H36O6P-

>  <Molecular Weight>
415.487000

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

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C21H37O6P/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)/p-1/b3-2+,6-5+,9-8+

>  <InChI Key>
DXOPTPZUSBDQEI-QMDLBSTFSA-M

