CDK    2/12/10,15:27

 19 18  0  0  0  0  0  0  0  0999 V2000
    2.1434    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2221    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.2221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    1.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -2.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.0153    0.0000 R1  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
 13  3  2  0  0  0  0 
  3 17  1  0  0  0  0 
  4 16  1  6  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  1  7  1  0  0  0  0 
  7  3  1  0  0  0  0 
  9  5  1  0  0  0  0 
 10  6  1  0  0  0  0 
  3 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
 11  2  1  0  0  0  0 
 14 11  1  0  0  0  0 
 11 18  1  0  0  0  0 
 12 16  1  0  0  0  0 
 19 12  1  0  0  0  0 
 15 12  2  0  0  0  0 
M  CHG  1  11   1
M  CHG  1  17  -1
M  END
> <ID>
CHEBI:57875

> <NAME>
2-acyl-sn-glycero-3-phosphocholine

> <DEFINITION>
The ammonium betaine of a 2-acyl-sn-glycero-3-phosphocholine arising from deprotonation of the phosphate OH; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
a 2-acyl-sn-glycero-3-phosphocholine; 2-acyl-sn-glycero-3-phosphocholine betaines

> <FORMULA>
C9H19NO7PR

> <MASS>
284.22340

> <MONOISOTOPIC_MASS>
284.08991

> <CHARGE>
0

> <SMILES>
C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO)OC([*])=O

$$$$