Ketcher 01232413542D 1   1.00000     0.00000     0

 23 24  0     1  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090    0.5878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045    1.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135    2.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    1.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2361    2.3511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316    0.7688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8271   -0.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511   -1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5388   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388    0.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5388    1.2321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0388    0.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5388   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5388    1.2321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388   -1.3661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511    0.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601   -2.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -1.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928   -1.3910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  5  7  1  0     0  0
  7  8  1  0     0  0
  8  2  1  0     0  0
  8  9  2  0     0  0
  1 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  2  0     0  0
 16 18  1  0     0  0
 13 19  1  1     0  0
 12 20  1  0     0  0
 20  1  1  0     0  0
 11 21  1  6     0  0
 10 22  1  6     0  0
 12 23  1  6     0  0
M  CHG  2  15   1  18  -1
M  END
> <ID>
CHEBI:229461

> <NAME>
(5'S,6'S)-C-glycyluridine zwitterion

> <DEFINITION>
Major microspecies at pH 7.3.

> <STAR>
2

> <SYNONYM>
(5'S,6'S)-C-glycyluridine

> <FORMULA>
C11H15N3O8

> <MASS>
317.254

> <MONOISOTOPIC_MASS>
317.08591

> <CHARGE>
0

> <SMILES>
[C@H]1(N2C=CC(=O)NC2=O)[C@@H]([C@@H]([C@@]([C@H]([C@H]([NH3+])C(=O)[O-])O)(O1)[H])O)O

> <INCHI>
InChI=1S/C11H15N3O8/c12-4(10(19)20)5(16)8-6(17)7(18)9(22-8)14-2-1-3(15)13-11(14)21/h1-2,4-9,16-18H,12H2,(H,19,20)(H,13,15,21)/t4-,5-,6-,7+,8+,9+/m0/s1

> <INCHIKEY>
WWVQJTLJSQSIQJ-ZQBLYPSISA-N

> <PUBMED_CITATION>
23110675; 29343643

$$$$