Sphingosine-1-phosphate
C18H38NO5P
26993-30-6 Copyright (C) 2024 ACS
 25 24  0  0  1  0  0  0  0  0999 V2000
    5.3348    1.5400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6687    2.3101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0012    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    3.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    2.3101    0.0000 P   0  0  0  0  0  5  0  0  0  0  0  0
   10.6697    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638    0.9764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    3.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0035    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0046    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3383    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6720    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0057    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3395    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6731    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0068    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3405    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6743    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <cas.rn>
26993-30-6

> <cas.index.name>
4-Octadecene-1,3-diol, 2-amino-, 1-(dihydrogen phosphate), (2S,3R,4E)-

> <molecular.formula>
C18H38NO5P

> <molecular.weight>
379.47

> <melting.point.experimental>
>150 °C (decomp)    Solvent: Tetrahydrofuran; Water

> <boiling.point.predicted>
548.785±60.00 °C    Press: 760.00 Torr

> <density.predicted>
1.094±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
1.756±0.10    Most Acidic Temp: 25 °C

$$$$
