Ketcher 12151820412D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    6.3839    2.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3839    3.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5749    2.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1930    2.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2499    4.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178    4.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8839    1.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8839    1.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1440    2.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2499    5.0890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1160    3.5890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178    5.0890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4716    0.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3839    5.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.3302    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2961    0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3839    6.5890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  2  0     0  0
  3  7  1  0     0  0
  4  8  1  0     0  0
  4  9  1  6     0  0
  5 10  1  0     0  0
  5 11  2  0     0  0
  6 12  1  0     0  0
  7 28  1  1     0  0
  8 13  1  6     0  0
 10 14  1  0     0  0
  7  8  1  0     0  0
 12 14  1  0     0  0
 15 24  1  0     0  0
 24 16  1  0     0  0
 16 25  1  0     0  0
 25 17  1  0     0  0
 17 26  1  0     0  0
 26 27  1  0     0  0
 24 18  2  0     0  0
 24 19  1  0     0  0
 25 20  2  0     0  0
 25 21  1  0     0  0
 26 22  2  0     0  0
 26 23  1  0     0  0
 28 27  1  0     0  0
 14 29  2  0     0  0
M  CHG  4  15  -1  19  -1  21  -1  23  -1
M  END
> <ID>
CHEBI:142798

> <NAME>
pseudo-UTP(4-)

> <DEFINITION>
Major species at pH 7.3.

> <STAR>
2

> <SYNONYM>
psi-UTP; pseudouridine-5'-triphosphate(4-)

> <FORMULA>
C9H11N2O15P3

> <MASS>
480.110

> <MONOISOTOPIC_MASS>
479.93942

> <CHARGE>
-4

> <SMILES>
[C@@H]1(C=2C(NC(NC2)=O)=O)O[C@H](COP(OP(OP([O-])(=O)[O-])(=O)[O-])(=O)[O-])[C@H]([C@H]1O)O

> <INCHI>
InChI=1S/C9H15N2O15P3/c12-5-4(2-23-28(19,20)26-29(21,22)25-27(16,17)18)24-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H,19,20)(H,21,22)(H2,16,17,18)(H2,10,11,14,15)/p-4/t4-,5-,6-,7+/m1/s1

> <INCHIKEY>
VEWJOCYCKIZKKV-GBNDHIKLSA-J

> <PUBMED_CITATION>
24210219

$$$$