
 sphingosylphosphorylcholine

 80 79  0  0  0  0  0  0  0  0999 V2000
    0.9725   -0.5734   -0.5094 C   0  0  0  0  0
    2.4778   -0.4271   -0.3576 C   0  0  0  0  0
    2.9122    1.0347   -0.4589 C   0  0  0  0  0
    4.4279    1.1708   -0.3160 C   0  0  0  0  0
    4.8716    2.6319   -0.4056 C   0  0  0  0  0
    6.3900    2.7472   -0.2814 C   0  0  0  0  0
    6.8599    4.2003   -0.3698 C   0  0  0  0  0
    8.3828    4.2750   -0.2718 C   0  0  0  0  0
    8.8998    5.7113   -0.3591 C   0  0  0  0  0
   10.4254    5.7206   -0.2855 C   0  0  0  0  0
   11.0108    7.1327   -0.3293 C   0  0  0  0  0
   12.5369    7.0600   -0.2664 C   0  0  0  0  0
   13.1888    8.4374   -0.1636 C   0  0  0  0  0
   14.6783    8.2895   -0.0525 C   0  0  0  0  0
   15.5843    9.1493   -0.5466 C   0  0  0  0  0
   17.0782    8.9878   -0.4065 C   0  0  0  0  0
   17.6797    9.6550    0.8631 C   0  0  0  0  0
   16.9810    9.2118    2.1625 C   0  0  0  0  0
   17.6230    9.8290    3.2771 O   0  0  0  0  0
   17.5712    8.9513    4.6333 P   0  0  0  0  0
   16.1402    8.6686    5.0096 O   0  0  0  0  0
   18.6163    7.8724    4.5695 O   0  0  0  0  0
   18.1146   10.0635    5.6861 O   0  0  0  0  0
   18.1045    9.5764    7.0131 C   0  0  0  0  0
   18.5846   10.6834    7.9340 C   0  0  0  0  0
   18.6011   10.2986    9.4338 N   0  0  0  0  0
   17.1981    9.9417    9.9094 C   0  0  0  0  0
   19.5400    9.1243    9.6727 C   0  0  0  0  0
   19.0995   11.5042   10.2152 C   0  0  0  0  0
   19.1417    9.3519    0.9620 N   0  0  0  0  0
   17.4131    7.5976   -0.4326 O   0  0  0  0  0
    0.6841   -1.6260   -0.4286 H   0  0  0  0  0
    0.6392   -0.2034   -1.4841 H   0  0  0  0  0
    0.4437   -0.0151    0.2699 H   0  0  0  0  0
    2.9765   -1.0192   -1.1341 H   0  0  0  0  0
    2.7835   -0.8398    0.6109 H   0  0  0  0  0
    2.4141    1.6218    0.3221 H   0  0  0  0  0
    2.5960    1.4469   -1.4251 H   0  0  0  0  0
    4.9233    0.5878   -1.1019 H   0  0  0  0  0
    4.7456    0.7499    0.6462 H   0  0  0  0  0
    4.3905    3.2137    0.3901 H   0  0  0  0  0
    4.5468    3.0585   -1.3621 H   0  0  0  0  0
    6.8663    2.1603   -1.0764 H   0  0  0  0  0
    6.7137    2.3161    0.6739 H   0  0  0  0  0
    6.4065    4.7868    0.4383 H   0  0  0  0  0
    6.5288    4.6405   -1.3182 H   0  0  0  0  0
    8.8281    3.6776   -1.0773 H   0  0  0  0  0
    8.7087    3.8274    0.6758 H   0  0  0  0  0
    8.4829    6.3067    0.4616 H   0  0  0  0  0
    8.5713    6.1710   -1.2981 H   0  0  0  0  0
   10.8337    5.1318   -1.1173 H   0  0  0  0  0
   10.7457    5.2270    0.6412 H   0  0  0  0  0
   10.6272    7.7166    0.5161 H   0  0  0  0  0
   10.6991    7.6426   -1.2488 H   0  0  0  0  0
   12.9126    6.5363   -1.1553 H   0  0  0  0  0
   12.8276    6.4567    0.6028 H   0  0  0  0  0
   12.8200    8.9490    0.7339 H   0  0  0  0  0
   12.9213    9.0493   -1.0326 H   0  0  0  0  0
   15.0397    7.4217    0.5020 H   0  0  0  0  0
   15.2489   10.0399   -1.0705 H   0  0  0  0  0
   17.5445    9.4270   -1.2979 H   0  0  0  0  0
   17.5840   10.7440    0.7707 H   0  0  0  0  0
   17.0145    8.1199    2.2618 H   0  0  0  0  0
   15.9355    9.5316    2.1795 H   0  0  0  0  0
   18.7598    8.7024    7.0753 H   0  0  0  0  0
   17.0860    9.2754    7.2743 H   0  0  0  0  0
   17.9442   11.5687    7.8340 H   0  0  0  0  0
   19.6043   10.9881    7.6659 H   0  0  0  0  0
   16.5227   10.7599    9.6444 H   0  0  0  0  0
   17.2288    9.8096   10.9954 H   0  0  0  0  0
   16.8848    9.0071    9.4378 H   0  0  0  0  0
   20.5176    9.3692    9.2475 H   0  0  0  0  0
   19.1235    8.2292    9.2038 H   0  0  0  0  0
   19.6230    8.9664   10.7525 H   0  0  0  0  0
   20.1063   11.7534    9.8668 H   0  0  0  0  0
   19.1196   11.2468   11.2786 H   0  0  0  0  0
   18.4149   12.3399   10.0409 H   0  0  0  0  0
   19.2264    8.4373    1.4255 H   0  0  0  0  0
   19.4909    9.9645    1.7091 H   0  0  0  0  0
   18.3801    7.5855   -0.3061 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 47  1  0  0  0
  8 48  1  0  0  0
  9 10  1  0  0  0
  9 49  1  0  0  0
  9 50  1  0  0  0
 10 11  1  0  0  0
 10 51  1  0  0  0
 10 52  1  0  0  0
 11 12  1  0  0  0
 11 53  1  0  0  0
 11 54  1  0  0  0
 12 13  1  0  0  0
 12 55  1  0  0  0
 12 56  1  0  0  0
 13 14  1  0  0  0
 13 57  1  0  0  0
 13 58  1  0  0  0
 14 15  2  0  0  0
 14 59  1  0  0  0
 15 16  1  0  0  0
 15 60  1  0  0  0
 16 31  1  0  0  0
 16 17  1  0  0  0
 16 61  1  0  0  0
 17 30  1  0  0  0
 17 18  1  0  0  0
 17 62  1  0  0  0
 18 19  1  0  0  0
 18 63  1  0  0  0
 18 64  1  0  0  0
 19 20  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 65  1  0  0  0
 24 66  1  0  0  0
 25 26  1  0  0  0
 25 67  1  0  0  0
 25 68  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 27 69  1  0  0  0
 27 70  1  0  0  0
 27 71  1  0  0  0
 28 72  1  0  0  0
 28 73  1  0  0  0
 28 74  1  0  0  0
 29 75  1  0  0  0
 29 76  1  0  0  0
 29 77  1  0  0  0
 30 78  1  0  0  0
 30 79  1  0  0  0
 31 80  1  0  0  0
M  CHG  2  22  -1  26   1
M  END

>  <Chemical Name>
sphingosylphosphorylcholine

>  <PubChem CID>
9847290

>  <Formula>
C23H49N2O5P

>  <Molecular Weight>
464.628000

>  <IUPAC Name>
[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCCCCCCC=CC(C(COP(=O)([O-])OCC[N+](C)(C)C)N)O

>  <Isomeric SMILES>
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)N)O

>  <InChI Std. ID>
InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/b18-17+/t22-,23+/m0/s1

>  <InChI Key>
JLVSPVFPBBFMBE-HXSWCURESA-N

