Marvin  07011114352D          

 31 30  0  0  1  0            999 V2000
    5.0284   -9.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284  -10.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139   -9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139  -11.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994   -9.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994  -10.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4574   -9.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4574  -10.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7429   -9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7429  -11.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8864   -9.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8864  -10.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1719   -9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1719  -11.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3154   -9.8752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3154  -10.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6009   -9.4627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6009  -11.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7443   -9.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0298   -9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5979   -8.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4589   -9.4627    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.1733   -9.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8878   -9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6023   -9.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3168   -9.4627    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4589   -8.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6724  -10.2596    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.0312   -9.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3168   -8.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0312   -9.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 17 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 20 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  1  6  0  0  0
 17 21  1  1  0  0  0
 19 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
 25 26  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  CHG  2  26   1  28  -1
M  END
> <ID>
CHEBI:17689

> <NAME>
sphingosine-1-phosphocholine

> <DEFINITION>
A phosphosphingolipid consisting of sphingosine having a phosphocholine moiety attached to its primary hydroxyl group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:9226; CHEBI:15103; CHEBI:26744

> <SYNONYM>
sphingosylphosphorylcholine; sphingosylphosphocholine betaine; sphing-4-enine-1-phosphocholine

> <IUPAC_NAME>
(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl 2-(trimethylammonio)ethyl phosphate

> <FORMULA>
C23H49N2O5P

> <MASS>
464.61930

> <MONOISOTOPIC_MASS>
464.33791

> <CHARGE>
0

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

> <INCHI>
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

> <INCHIKEY>
JLVSPVFPBBFMBE-HXSWCURESA-N

> <BEILSTEIN_REGISTRY_NUMBER>
7342520

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMSP01060001

> <PUBMED_CITATION>
14741383

$$$$