Marvin  03081213272D          

 22 21  0  0  1  0            999 V2000
   -5.7158    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.1954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    0.2171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -0.1954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.0204    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3 20  1  6  0  0  0
  3  4  1  0  0  0  0
  4 22  1  1  0  0  0
  4  5  1  0  0  0  0
  5 21  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  2  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  1  20   1
M  END
> <ID>
CHEBI:64124

> <NAME>
phytosphingosine(1+)

> <DEFINITION>
A cationic sphingoid that is the conjugate acid of phytosphingosine, obtained by protonation of the primary amino function; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
phytosphingosinium(1+); 4-hydroxysphinganinium(1+); 4-hydroxysphinganine(1+); (4R)-hydroxysphinganine

> <IUPAC_NAME>
(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-aminium

> <FORMULA>
C18H40NO3

> <MASS>
318.51510

> <MONOISOTOPIC_MASS>
318.30027

> <CHARGE>
1

> <SMILES>
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO

> <INCHI>
InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/p+1/t16-,17+,18-/m0/s1

> <INCHIKEY>
AERBNCYCJBRYDG-KSZLIROESA-O

> <METACYC_ACCESSION>
PHYTOSPINGOSINE

$$$$