Ketcher 04031815262D 1   1.00000     0.00000     0

 31 30  0     1  0            999 V2000
  -13.8564   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8564    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7224    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9904    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2583    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3923    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5263    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6603    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7943    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827   -0.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827   -0.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  2  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  1     0  0
 14 16  1  0     0  0
 16 17  1  6     0  0
 16 18  1  0     0  0
 18 19  1  1     0  0
 18 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 22 24  2  0     0  0
 22 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 28 30  1  0     0  0
 28 31  1  0     0  0
M  CHG  2  23  -1  28   1
M  END
> <ID>
CHEBI:140519

> <NAME>
4-hydroxy-15-methylhexadecasphinganine-phosphocholine

> <STAR>
2

> <FORMULA>
C22H49N2O6P

> <MASS>
468.609

> <MONOISOTOPIC_MASS>
468.33282

> <CHARGE>
0

> <SMILES>
CC(C)CCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI>
InChI=1S/C22H49N2O6P/c1-19(2)14-12-10-8-6-7-9-11-13-15-21(25)22(26)20(23)18-30-31(27,28)29-17-16-24(3,4)5/h19-22,25-26H,6-18,23H2,1-5H3/t20-,21+,22-/m0/s1

> <INCHIKEY>
BYKMNFCMQXKEQJ-BDTNDASRSA-N

$$$$