Ketcher 10181613532D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    0.0000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661    0.5000    0.0000 C   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
    0.8661   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  2 12  1  1     0  0
  3  1  1  0     0  0
  3  7  1  1     0  0
  4  8  1  1     0  0
  3  5  1  0     0  0
  5  4  1  0     0  0
  5  9  1  6     0  0
  4  6  1  0     0  0
  6  2  1  0     0  0
  6 10  1  6     0  0
 12 11  1  0     0  0
 12 13  2  0     0  0
  7 14  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
  7 18  1  0     0  0
 18 19  2  0     0  0
 16 20  1  0     0  0
M  CHG  1  11  -1
M  END
> <ID>
CHEBI:132252

> <NAME>
cytosylglucuronate

> <DEFINITION>
A carbohydrate acid derivative anion that is the conjugate base of cytosylglucuronic acid, obtained by deprotonation of the carboxy group.

> <STAR>
3

> <SYNONYM>
cytosyl-beta-D-glucuronate; 1-(beta-D-glucuronosyl)cytosine(1-)

> <IUPAC_NAME>
4-amino-1-beta-D-glucopyranosyluronosylpyrimidin-2(1H)-one

> <FORMULA>
C10H12N3O7

> <MASS>
286.219

> <MONOISOTOPIC_MASS>
286.06807

> <CHARGE>
-1

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

> <INCHI>
InChI=1S/C10H13N3O7/c11-3-1-2-13(10(19)12-3)8-6(16)4(14)5(15)7(20-8)9(17)18/h1-2,4-8,14-16H,(H,17,18)(H2,11,12,19)/p-1/t4-,5-,6+,7-,8+/m0/s1

> <INCHIKEY>
CHKIQPXDGYGCHW-YOWKYNACSA-M

> <METACYC_ACCESSION>
CPD-17160

$$$$