
 Sphingosine 1-phosphate

 63 62  0  0  0  0  0  0  0  0999 V2000
    0.9100   -0.4374   -0.4163 C   0  0  0  0  0
    2.4213   -0.3397   -0.2869 C   0  0  0  0  0
    2.8914    1.1129   -0.3350 C   0  0  0  0  0
    4.4117    1.2096   -0.2116 C   0  0  0  0  0
    4.8753    2.6664   -0.2444 C   0  0  0  0  0
    6.3958    2.7649   -0.1385 C   0  0  0  0  0
    6.8607    4.2204   -0.1805 C   0  0  0  0  0
    8.3834    4.3049   -0.1121 C   0  0  0  0  0
    8.8761    5.7499   -0.2004 C   0  0  0  0  0
   10.4006    5.7844   -0.1685 C   0  0  0  0  0
   10.9575    7.2043   -0.2771 C   0  0  0  0  0
   12.4829    7.1534   -0.2325 C   0  0  0  0  0
   13.1259    8.5388   -0.2263 C   0  0  0  0  0
   14.6132    8.3893   -0.0787 C   0  0  0  0  0
   15.5350    9.1590   -0.6802 C   0  0  0  0  0
   17.0270    8.9842   -0.5343 C   0  0  0  0  0
   17.6274    9.7056    0.7059 C   0  0  0  0  0
   17.1828    9.0447    2.0285 C   0  0  0  0  0
   17.7791    9.7116    3.1412 O   0  0  0  0  0
   17.4062    9.1060    4.5745 P   0  0  0  0  0
   15.9631    8.9130    4.8804 O   0  0  0  0  0
   18.3355    7.8207    4.7436 O   0  0  0  0  0
   18.1014   10.1031    5.6099 O   0  0  0  0  0
   19.1122    9.7063    0.6267 N   0  0  0  0  0
   17.3414    7.5874   -0.4727 O   0  0  0  0  0
    0.5923   -1.4839   -0.3743 H   0  0  0  0  0
    0.5704   -0.0169   -1.3685 H   0  0  0  0  0
    0.4111    0.1024    0.3950 H   0  0  0  0  0
    2.8901   -0.9110   -1.0968 H   0  0  0  0  0
    2.7326   -0.8006    0.6579 H   0  0  0  0  0
    2.4198    1.6790    0.4773 H   0  0  0  0  0
    2.5700    1.5727   -1.2779 H   0  0  0  0  0
    4.8832    0.6545   -1.0317 H   0  0  0  0  0
    4.7371    0.7416    0.7251 H   0  0  0  0  0
    4.4124    3.2191    0.5816 H   0  0  0  0  0
    4.5412    3.1375   -1.1771 H   0  0  0  0  0
    6.8572    2.2076   -0.9629 H   0  0  0  0  0
    6.7326    2.2974    0.7952 H   0  0  0  0  0
    6.4217    4.7750    0.6575 H   0  0  0  0  0
    6.5074    4.6939   -1.1047 H   0  0  0  0  0
    8.8184    3.7208   -0.9322 H   0  0  0  0  0
    8.7339    3.8535    0.8244 H   0  0  0  0  0
    8.4717    6.3329    0.6357 H   0  0  0  0  0
    8.5138    6.2110   -1.1267 H   0  0  0  0  0
   10.7972    5.1766   -0.9914 H   0  0  0  0  0
   10.7523    5.3267    0.7645 H   0  0  0  0  0
   10.5770    7.8165    0.5497 H   0  0  0  0  0
   10.6257    7.6707   -1.2121 H   0  0  0  0  0
   12.8545    6.5775   -1.0902 H   0  0  0  0  0
   12.7900    6.6077    0.6706 H   0  0  0  0  0
   12.7432    9.1203    0.6192 H   0  0  0  0  0
   12.8727    9.0782   -1.1464 H   0  0  0  0  0
   14.9478    7.5967    0.5897 H   0  0  0  0  0
   15.2152    9.9773   -1.3211 H   0  0  0  0  0
   17.4989    9.3701   -1.4464 H   0  0  0  0  0
   17.3169   10.7568    0.7115 H   0  0  0  0  0
   17.4737    7.9882    2.0615 H   0  0  0  0  0
   16.0980    9.1140    2.1444 H   0  0  0  0  0
   19.2674    8.0819    4.8341 H   0  0  0  0  0
   17.4260   10.6926    5.9945 H   0  0  0  0  0
   19.4088    8.7350    0.5010 H   0  0  0  0  0
   19.4667    9.9897    1.5417 H   0  0  0  0  0
   16.8709    7.1684   -1.2150 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  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  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 12 50  1  0  0  0
 13 14  1  0  0  0
 13 51  1  0  0  0
 13 52  1  0  0  0
 14 15  2  0  0  0
 14 53  1  0  0  0
 15 16  1  0  0  0
 15 54  1  0  0  0
 16 25  1  0  0  0
 16 17  1  0  0  0
 16 55  1  0  0  0
 17 24  1  0  0  0
 17 18  1  0  0  0
 17 56  1  0  0  0
 18 19  1  0  0  0
 18 57  1  0  0  0
 18 58  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
 22 59  1  0  0  0
 23 60  1  0  0  0
 24 61  1  0  0  0
 24 62  1  0  0  0
 25 63  1  0  0  0
M  END

>  <Chemical Name>
Sphingosine 1-phosphate

>  <PubChem CID>
5283560

>  <Formula>
C18H38NO5P

>  <Molecular Weight>
379.478000

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

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)N)O

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

>  <InChI Std. ID>
InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1

>  <InChI Key>
DUYSYHSSBDVJSM-KRWOKUGFSA-N

