Marvin  06060713342D          

 37 39  0  0  0  0            999 V2000
    4.6562    4.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6562    5.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6562    2.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174    1.5293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7500    2.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1625    0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375    0.7448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9250    0.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826    1.5293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3681    1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5431    1.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181    2.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181    1.9418    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.7181    1.1168    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1069    1.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9319    2.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9319    1.9418    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   -0.9006    1.1168    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7569    1.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714    1.5293    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.1858    1.9419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714    0.7043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7569    0.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858    0.2918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1858   -0.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003    0.7043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6148    0.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003    1.5293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6148    2.7668    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.6148    1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3292    1.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707    3.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0852    2.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418    3.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    4.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  1 33  1  0  0  0  0
 36  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4 34  1  0  0  0  0
 34 33  1  0  0  0  0
  1  2  2  0  0  0  0
  6 10  1  0  0  0  0
  6  5  1  0  0  0  0
 10  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7  5  1  0  0  0  0
  5  4  1  1  0  0  0
  8  9  1  6  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 18 17  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 23 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 29  1  0  0  0  0
 29 27  1  0  0  0  0
 27 25  1  0  0  0  0
 25 23  1  0  0  0  0
 23 24  1  6  0  0  0
 25 26  1  1  0  0  0
 27 28  1  6  0  0  0
 29 31  1  1  0  0  0
 31 30  1  0  0  0  0
 31 32  2  0  0  0  0
 34 35  2  0  0  0  0
 36 37  1  0  0  0  0
M  CHG  3  15  -1  19  -1  30  -1
M  END
> <ID>
CHEBI:28504

> <NAME>
dTDP-D-glucuronate

> <STAR>
3

> <SECONDARY_ID>
CHEBI:10523; CHEBI:23552

> <SYNONYM>
dTDP-D-glucuronate

> <IUPAC_NAME>
thymidine 5'-[3-(D-glucopyranosyluronate) diphosphate]

> <FORMULA>
C16H24N2O17P2

> <MASS>
575.28874

> <MONOISOTOPIC_MASS>
575.03319

> <CHARGE>
-3

> <SMILES>
Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)O2)c(=O)[nH]c1=O

> <INCHI>
InChI=1S/C16H24N2O17P2/c1-5-3-18(16(26)17-13(5)23)8-2-6(19)7(32-8)4-31-36(27,28)35-37(29,30)34-15-11(22)9(20)10(21)12(33-15)14(24)25/h3,6-12,15,19-22H,2,4H2,1H3,(H,24,25)(H,27,28)(H,29,30)(H,17,23,26)/p-3/t6-,7+,8+,9-,10-,11+,12-,15?/m0/s1

> <INCHIKEY>
WNUWWHMCMPDGLG-NESOPGPVSA-K

> <KEGG_COMPOUND_ACCESSION>
C06017

$$$$