Marvin  04230812362D          

 31 32  0  0  1  0            999 V2000
    1.2695    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7846    0.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7846   -0.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0396    1.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    2.4082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986    1.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494    3.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044    3.8059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -0.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109   -0.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253   -0.8974    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   -3.5253   -0.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964   -0.8974    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   -2.0964   -0.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398   -0.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9543   -0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6687   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3832   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0977   -1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3832   -0.8974    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
   -7.0977   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  6  0  0  0
  2  1  1  0  0  0  0
  2  6  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 16  1  1  0  0  0
  1  5  1  0  0  0  0
  4  5  1  0  0  0  0
  5 13  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
 10 14  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 23  1  0  0  0  0
 23 18  1  0  0  0  0
 18 21  1  0  0  0  0
 23 19  2  0  0  0  0
 21 20  2  0  0  0  0
 21 25  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 30  1  0  0  0  0
 30 28  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
M  CHG  1  30   1
M  END
> <ID>
CHEBI:49086

> <NAME>
CDP-choline(1+)

> <STAR>
3

> <SYNONYM>
cytidine 5'-(trihydrogen diphosphate), mono(2-(trimethylammonio)ethyl) ester

> <IUPAC_NAME>
5'-O-[hydroxy({hydroxy[2-(trimethylammonio)ethoxy]phosphoryl}oxy)phosphoryl]cytidine

> <FORMULA>
C14H27N4O11P2

> <MASS>
489.33206

> <MONOISOTOPIC_MASS>
489.11461

> <CHARGE>
1

> <SMILES>
C[N+](C)(C)CCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O

> <INCHI>
InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p+1/t9-,11-,12-,13-/m1/s1

> <INCHIKEY>
RZZPDXZPRHQOCG-OJAKKHQRSA-O

> <BEILSTEIN_REGISTRY_NUMBER>
4169611

> <CAS_REGISTRY_NUMBER>
1256-10-6

> <CHEMIDPLUS>
1256-10-6

$$$$