MiMeDB: Showing metabocard for Thymidine 5'-triphosphate (MMDBc0029624)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:35:04 UTC

Update Date

2024-10-15 19:16:40 UTC

Metabolite ID

MMDBc0029624

Metabolite Identification

Common Name

Thymidine 5'-triphosphate

Description

Thymidine triphosphate or TTP is one of the four nucleoside triphosphates that make up DNA. It can be used by DNA ligase to create overlapping "sticky ends" so that protruding ends of opened microbial plasmids maybe closed up.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306222023532D          

 32 33  0  0  1  0            999 V2000
   -0.6110   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5450   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -0.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312    1.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4274    5.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3878    6.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8977    4.4613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755    3.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854    2.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796    4.3555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4936    4.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    2.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8581    4.9910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151    3.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6427    5.2459    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    3.1221    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866    4.1840    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573    2.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730    1.2219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843    0.2856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  6  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  3  1  0  0  0  0
  8 12  1  6  0  0  0
 12 10  1  0  0  0  0
  6 13  1  1  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 23  4  1  0  0  0  0
 24  7  1  0  0  0  0
 24  8  1  0  0  0  0
 27 16  1  0  0  0  0
 27 17  1  0  0  0  0
 27 18  2  0  0  0  0
 27 25  1  0  0  0  0
 28 19  1  0  0  0  0
 28 20  2  0  0  0  0
 28 23  1  0  0  0  0
 28 26  1  0  0  0  0
 29 21  1  0  0  0  0
 29 22  2  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
  6 30  1  6  0  0  0
  7 31  1  1  0  0  0
  8 32  1  1  0  0  0
M  END

HMDB0001342
     RDKit          3D
Thymidine 5'-triphosphate
 46 47  0  0  0  0  0  0  0  0999 V2000
   -7.1863   -0.8777    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0194    0.0261   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7362   -0.3064    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6836    0.5157    0.0902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940    0.0386    0.5065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9671   -1.1636   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210   -1.2662    0.1575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5997   -2.0085    1.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106    0.1745    0.4427 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8655    0.5979   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054   -0.1502   -0.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453    0.3828   -1.5296 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.4521    1.8372   -1.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    0.2144   -3.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5402   -0.5611   -1.4934 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1521   -0.7137    0.0665 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.5002   -1.9082    0.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038    0.6551    0.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8165   -0.9982   -0.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6981    0.2158    0.7467 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.4489    1.5752    0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3382   -0.1504    0.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.2525    2.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622    0.9036    0.2779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9152    1.7206   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9261    2.4800   -0.5992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711    2.0839   -0.8135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2281    1.2656   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3715    1.6283   -0.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8589   -0.5419    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7238   -0.9749   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7686   -1.8932    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908   -1.2998    0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427   -0.3192    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944   -0.8889   -1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535   -2.0437   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414   -1.7250   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985   -2.7927    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2318    0.3143    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456    1.6882   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374    0.3366   -1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -0.6565   -3.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1411    1.4829    0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8620   -0.0317    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4738   -0.1488    2.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3313    3.0307   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
  9 24  1  0
  4 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28  2  1  0
 24  5  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  5 34  1  1
  6 35  1  0
  6 36  1  0
  7 37  1  6
  8 38  1  0
  9 39  1  1
 10 40  1  0
 10 41  1  0
 14 42  1  0
 18 43  1  0
 22 44  1  0
 23 45  1  0
 27 46  1  0
M  END


  Mrv1652306222023532D          

 32 33  0  0  1  0            999 V2000
   -0.6110   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5450   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -0.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312    1.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4274    5.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3878    6.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8977    4.4613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755    3.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854    2.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796    4.3555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4936    4.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    2.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8581    4.9910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151    3.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6427    5.2459    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    3.1221    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866    4.1840    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573    2.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730    1.2219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843    0.2856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  6  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  3  1  0  0  0  0
  8 12  1  6  0  0  0
 12 10  1  0  0  0  0
  6 13  1  1  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 23  4  1  0  0  0  0
 24  7  1  0  0  0  0
 24  8  1  0  0  0  0
 27 16  1  0  0  0  0
 27 17  1  0  0  0  0
 27 18  2  0  0  0  0
 27 25  1  0  0  0  0
 28 19  1  0  0  0  0
 28 20  2  0  0  0  0
 28 23  1  0  0  0  0
 28 26  1  0  0  0  0
 29 21  1  0  0  0  0
 29 22  2  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
  6 30  1  6  0  0  0
  7 31  1  1  0  0  0
  8 32  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029624

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=C(C)C(O)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
NHVNXKFIZYSCEB-XLPZGREQSA-N

> <FORMULA>
C10H17N2O14P3

> <MOLECULAR_WEIGHT>
482.1683

> <EXACT_MASS>
481.989262798

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.59837789743729

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-2.086216578666666

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.5314813591657925

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8952835615680885

> <JCHEM_PKA_STRONGEST_BASIC>
-3.24034425909658

> <JCHEM_POLAR_SURFACE_AREA>
238.68999999999994

> <JCHEM_REFRACTIVITY>
88.03069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dTTP

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001342
     RDKit          3D
Thymidine 5'-triphosphate
 46 47  0  0  0  0  0  0  0  0999 V2000
   -7.1863   -0.8777    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0194    0.0261   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7362   -0.3064    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6836    0.5157    0.0902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940    0.0386    0.5065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9671   -1.1636   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210   -1.2662    0.1575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5997   -2.0085    1.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106    0.1745    0.4427 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8655    0.5979   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054   -0.1502   -0.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453    0.3828   -1.5296 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.4521    1.8372   -1.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    0.2144   -3.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5402   -0.5611   -1.4934 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1521   -0.7137    0.0665 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.5002   -1.9082    0.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038    0.6551    0.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8165   -0.9982   -0.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6981    0.2158    0.7467 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.4489    1.5752    0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3382   -0.1504    0.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.2525    2.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622    0.9036    0.2779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9152    1.7206   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9261    2.4800   -0.5992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711    2.0839   -0.8135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2281    1.2656   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3715    1.6283   -0.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8589   -0.5419    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7238   -0.9749   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7686   -1.8932    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908   -1.2998    0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427   -0.3192    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944   -0.8889   -1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535   -2.0437   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414   -1.7250   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985   -2.7927    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2318    0.3143    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456    1.6882   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374    0.3366   -1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -0.6565   -3.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1411    1.4829    0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8620   -0.0317    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4738   -0.1488    2.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3313    3.0307   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
  9 24  1  0
  4 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28  2  1  0
 24  5  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  5 34  1  1
  6 35  1  0
  6 36  1  0
  7 37  1  6
  8 38  1  0
  9 39  1  1
 10 40  1  0
 10 41  1  0
 14 42  1  0
 18 43  1  0
 22 44  1  0
 23 45  1  0
 27 46  1  0
M  END

HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         0                                  
HETATM    1  C   UNK     0      -1.141  -3.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.222   3.370   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.419  -0.748   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.179   3.846   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.514  -1.993   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.468   4.275   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.714   3.370   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.698   1.905   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.017  -1.833   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.739   0.820   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.644  -0.426   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      -0.793   0.659   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      -2.468   5.815   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.923  -3.078   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.365   2.227   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0     -11.998  10.268   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0     -10.057  11.257   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -11.009   8.328   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -6.488   7.293   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -7.439   4.363   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -7.242   8.130   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -10.255   7.490   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.499   5.352   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.238   1.905   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -9.068   9.317   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -8.428   6.304   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0     -10.533   9.792   0.000  0.00  0.00           P+0
HETATM   28  P   UNK     0      -6.963   5.828   0.000  0.00  0.00           P+0
HETATM   29  P   UNK     0      -8.748   7.810   0.000  0.00  0.00           P+0
HETATM   30  H   UNK     0      -3.840   4.974   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.803   2.281   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.397   0.533   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2    6    8                                                       
CONECT    3    5   12                                                       
CONECT    4    7   23                                                       
CONECT    5    1    3    9                                                  
CONECT    6    2    7   13   30                                             
CONECT    7    4    6   24   31                                             
CONECT    8    2   12   24   32                                             
CONECT    9    5   11   14                                                  
CONECT   10   11   12   15                                                  
CONECT   11    9   10                                                       
CONECT   12    3    8   10                                                  
CONECT   13    6                                                            
CONECT   14    9                                                            
CONECT   15   10                                                            
CONECT   16   27                                                            
CONECT   17   27                                                            
CONECT   18   27                                                            
CONECT   19   28                                                            
CONECT   20   28                                                            
CONECT   21   29                                                            
CONECT   22   29                                                            
CONECT   23    4   28                                                       
CONECT   24    7    8                                                       
CONECT   25   27   29                                                       
CONECT   26   28   29                                                       
CONECT   27   16   17   18   25                                             
CONECT   28   19   20   23   26                                             
CONECT   29   21   22   25   26                                             
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32    8                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

COMPND    HMDB0001342
HETATM    1  C1  UNL     1      -7.186  -0.878   0.078  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.019   0.026  -0.101  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.736  -0.306   0.255  1.00  0.00           C  
HETATM    4  N1  UNL     1      -3.684   0.516   0.090  1.00  0.00           N  
HETATM    5  C4  UNL     1      -2.394   0.039   0.507  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.967  -1.164  -0.350  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.521  -1.266   0.157  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.600  -2.009   1.345  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.211   0.174   0.443  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.865   0.598  -0.565  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.005  -0.150  -0.374  1.00  0.00           O  
HETATM   12  P1  UNL     1       3.145   0.383  -1.530  1.00  0.00           P  
HETATM   13  O3  UNL     1       3.452   1.837  -1.318  1.00  0.00           O  
HETATM   14  O4  UNL     1       2.401   0.214  -3.046  1.00  0.00           O  
HETATM   15  O5  UNL     1       4.540  -0.561  -1.493  1.00  0.00           O  
HETATM   16  P2  UNL     1       5.152  -0.714   0.067  1.00  0.00           P  
HETATM   17  O6  UNL     1       4.500  -1.908   0.726  1.00  0.00           O  
HETATM   18  O7  UNL     1       4.804   0.655   0.995  1.00  0.00           O  
HETATM   19  O8  UNL     1       6.817  -0.998  -0.032  1.00  0.00           O  
HETATM   20  P3  UNL     1       7.698   0.216   0.747  1.00  0.00           P  
HETATM   21  O9  UNL     1       7.449   1.575   0.146  1.00  0.00           O  
HETATM   22  O10 UNL     1       9.338  -0.150   0.559  1.00  0.00           O  
HETATM   23  O11 UNL     1       7.361   0.252   2.406  1.00  0.00           O  
HETATM   24  O12 UNL     1      -1.362   0.904   0.278  1.00  0.00           O  
HETATM   25  C9  UNL     1      -3.915   1.721  -0.450  1.00  0.00           C  
HETATM   26  O13 UNL     1      -2.926   2.480  -0.599  1.00  0.00           O  
HETATM   27  N2  UNL     1      -5.171   2.084  -0.814  1.00  0.00           N  
HETATM   28  C10 UNL     1      -6.228   1.266  -0.652  1.00  0.00           C  
HETATM   29  O14 UNL     1      -7.371   1.628  -0.995  1.00  0.00           O  
HETATM   30  H1  UNL     1      -7.859  -0.542   0.893  1.00  0.00           H  
HETATM   31  H2  UNL     1      -7.724  -0.975  -0.896  1.00  0.00           H  
HETATM   32  H3  UNL     1      -6.769  -1.893   0.286  1.00  0.00           H  
HETATM   33  H4  UNL     1      -4.591  -1.300   0.692  1.00  0.00           H  
HETATM   34  H5  UNL     1      -2.443  -0.319   1.550  1.00  0.00           H  
HETATM   35  H6  UNL     1      -1.994  -0.889  -1.418  1.00  0.00           H  
HETATM   36  H7  UNL     1      -2.554  -2.044  -0.087  1.00  0.00           H  
HETATM   37  H8  UNL     1       0.141  -1.725  -0.585  1.00  0.00           H  
HETATM   38  H9  UNL     1      -1.199  -2.793   1.166  1.00  0.00           H  
HETATM   39  H10 UNL     1       0.232   0.314   1.461  1.00  0.00           H  
HETATM   40  H11 UNL     1       1.046   1.688  -0.509  1.00  0.00           H  
HETATM   41  H12 UNL     1       0.437   0.337  -1.570  1.00  0.00           H  
HETATM   42  H13 UNL     1       1.892  -0.656  -3.067  1.00  0.00           H  
HETATM   43  H14 UNL     1       5.141   1.483   0.602  1.00  0.00           H  
HETATM   44  H15 UNL     1       9.862  -0.032   1.370  1.00  0.00           H  
HETATM   45  H16 UNL     1       6.474  -0.149   2.603  1.00  0.00           H  
HETATM   46  H17 UNL     1      -5.331   3.031  -1.235  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3   28
CONECT    3    4   33
CONECT    4    5   25
CONECT    5    6   24   34
CONECT    6    7   35   36
CONECT    7    8    9   37
CONECT    8   38
CONECT    9   10   24   39
CONECT   10   11   40   41
CONECT   11   12
CONECT   12   13   13   14   15
CONECT   14   42
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   43
CONECT   19   20
CONECT   20   21   21   22   23
CONECT   22   44
CONECT   23   45
CONECT   25   26   26   27
CONECT   27   28   46
CONECT   28   29   29
END

HMDB0001342
     RDKit          3D
Thymidine 5'-triphosphate
 46 47  0  0  0  0  0  0  0  0999 V2000
   -7.1863   -0.8777    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0194    0.0261   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7362   -0.3064    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6836    0.5157    0.0902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940    0.0386    0.5065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9671   -1.1636   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210   -1.2662    0.1575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5997   -2.0085    1.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106    0.1745    0.4427 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8655    0.5979   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054   -0.1502   -0.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453    0.3828   -1.5296 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.4521    1.8372   -1.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    0.2144   -3.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5402   -0.5611   -1.4934 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1521   -0.7137    0.0665 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.5002   -1.9082    0.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038    0.6551    0.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8165   -0.9982   -0.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6981    0.2158    0.7467 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.4489    1.5752    0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3382   -0.1504    0.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.2525    2.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622    0.9036    0.2779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9152    1.7206   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9261    2.4800   -0.5992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711    2.0839   -0.8135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2281    1.2656   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3715    1.6283   -0.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8589   -0.5419    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7238   -0.9749   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7686   -1.8932    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908   -1.2998    0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427   -0.3192    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944   -0.8889   -1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535   -2.0437   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414   -1.7250   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985   -2.7927    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2318    0.3143    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456    1.6882   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374    0.3366   -1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -0.6565   -3.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1411    1.4829    0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8620   -0.0317    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4738   -0.1488    2.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3313    3.0307   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
  9 24  1  0
  4 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28  2  1  0
 24  5  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  5 34  1  1
  6 35  1  0
  6 36  1  0
  7 37  1  6
  8 38  1  0
  9 39  1  1
 10 40  1  0
 10 41  1  0
 14 42  1  0
 18 43  1  0
 22 44  1  0
 23 45  1  0
 27 46  1  0
M  END

Synonyms

Value	Source
2'-Deoxythymidine triphosphate	ChEBI
5'-TTP	ChEBI
Deoxy-TTP	ChEBI
Deoxythymidine 5'-triphosphate	ChEBI
Deoxythymidine triphosphate	ChEBI
DTHD5'ppp	ChEBI
PPPDT	ChEBI
THYMIDINE-5'-triphosphATE	ChEBI
TTP	ChEBI
2'-Deoxythymidine triphosphoric acid	Generator
Deoxythymidine 5'-triphosphoric acid	Generator
Deoxythymidine triphosphoric acid	Generator
THYMIDINE-5'-triphosphoric acid	Generator
Thymidine 5'-triphosphoric acid	Generator
2'-Deoxythymidine 5'-triphosphate	HMDB
5-Methyl-dUTP	HMDB
dTTP	HMDB
Thymidine mono(tetrahydrogen triphosphate)	HMDB
Thymidine triphosphate	HMDB
Thymidine 5'-triphosphate, magnesium salt	HMDB
Thymidine 5'-triphosphate, trisodium salt	HMDB
2'-Deoxythymidine-5'-triphosphate	HMDB
Thymidine 5'-triphosphate, p''-(32)p-labeled	HMDB
2’-Deoxythymidine 5’-triphosphate	HMDB
2’-Deoxythymidine triphosphate	HMDB
5’-TTP	HMDB
Deoxythymidine 5’-triphosphate	HMDB
Thymidine 5'-triphosphate	HMDB
Thymidine 5’-triphosphate	HMDB

Molecular Formula

C₁₀H₁₇N₂O₁₄P₃

Average Mass

482.1683

Monoisotopic Mass

481.989262798

IUPAC Name

{[hydroxy({[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}phosphonic acid

Traditional Name

dTTP

CAS Registry Number

365-08-2

SMILES

[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=C(C)C(O)=NC1=O

InChI Identifier

InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

InChI Key

NHVNXKFIZYSCEB-XLPZGREQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleoside triphosphates. These are pyrimidine nucleotides with a triphosphate group linked to the ribose moiety lacking a hydroxyl group at position 2.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine deoxyribonucleotides

Direct Parent

Pyrimidine 2'-deoxyribonucleoside triphosphates

Alternative Parents

Substituents

Pyrimidine 2'-deoxyribonucleoside triphosphate
Pyrimidone
Monoalkyl phosphate
Hydropyrimidine
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Lactam
Secondary alcohol
Urea
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyrimidine 2'-deoxyribonucleoside 5'-triphosphate (CHEBI:18077 )
thymidine phosphate (CHEBI:18077 )
Deoxyribonucleotides (C00459 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	9.52 g/L	ALOGPS
logP	-0.39	ALOGPS
logP	-2.1	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	0.9	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	238.69 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	88.03 m³·mol⁻¹	ChemAxon
Polarizability	36.6 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Mitochondria
Nucleus

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191757	Ectonucleoside triphosphate diphosphohydrolase 1	Unknown	P49961	Homo sapiens
MMDBp0191758	Soluble calcium-activated nucleotidase 1	Unknown	Q8WVQ1	Homo sapiens
MMDBp0191759	Ectonucleoside triphosphate diphosphohydrolase 3	Unknown	O75355	Homo sapiens
MMDBp0191778	Uridine-cytidine kinase 1	Unknown	Q9HA47	Homo sapiens
MMDBp0191779	Nucleoside diphosphate kinase, mitochondrial	Unknown	O00746	Homo sapiens
MMDBp0191781	Nucleoside diphosphate kinase A	Unknown	P15531	Homo sapiens
MMDBp0191782	Nucleoside diphosphate kinase 7	Unknown	Q9Y5B8	Homo sapiens
MMDBp0191784	Nucleoside diphosphate kinase B	Unknown	P22392	Homo sapiens
MMDBp0191785	Nucleoside diphosphate kinase 3	Unknown	Q13232	Homo sapiens
MMDBp0191786	Nucleoside diphosphate kinase 6	Unknown	O75414	Homo sapiens
MMDBp0192097	Inosine triphosphate pyrophosphatase	Unknown	Q9BY32	Homo sapiens
MMDBp0192371	DNA-directed RNA polymerase II subunit RPB2	Unknown	P30876	Homo sapiens
MMDBp0192373	DNA-directed RNA polymerase II subunit RPB1	Unknown	P24928	Homo sapiens
MMDBp0192374	DNA-directed RNA polymerase, mitochondrial	Enzyme	O00411	Homo sapiens
MMDBp0192375	DNA-directed RNA polymerase I subunit RPA2	Enzyme	Q9H9Y6	Homo sapiens
MMDBp0192378	DNA-directed RNA polymerase III subunit RPC2	Enzyme	Q9NW08	Homo sapiens
MMDBp0192568	DNA polymerase beta	Unknown	P06746	Homo sapiens
MMDBp0192569	DNA polymerase alpha catalytic subunit	Enzyme	P09884	Homo sapiens
MMDBp0192570	DNA polymerase delta subunit 3	Enzyme	Q15054	Homo sapiens
MMDBp0192571	DNA polymerase lambda	Unknown	Q9UGP5	Homo sapiens
MMDBp0192572	DNA polymerase epsilon subunit 4	Enzyme	Q9NR33	Homo sapiens
MMDBp0192573	DNA polymerase eta	Unknown	Q9Y253	Homo sapiens
MMDBp0192574	DNA polymerase delta catalytic subunit	Enzyme	P28340	Homo sapiens
MMDBp0192575	DNA polymerase zeta catalytic subunit	Enzyme	O60673	Homo sapiens
MMDBp0192576	DNA polymerase epsilon catalytic subunit A	Enzyme	Q07864	Homo sapiens
MMDBp0192577	DNA-directed DNA/RNA polymerase mu	Unknown	Q9NP87	Homo sapiens
MMDBp0192578	DNA polymerase kappa	Unknown	Q9UBT6	Homo sapiens
MMDBp0192579	DNA polymerase epsilon subunit 3	Enzyme	Q9NRF9	Homo sapiens
MMDBp0192580	DNA polymerase subunit gamma-1	Unknown	P54098	Homo sapiens
MMDBp0192581	DNA polymerase iota	Unknown	Q9UNA4	Homo sapiens
MMDBp0192582	DNA polymerase epsilon subunit 2	Enzyme	P56282	Homo sapiens
MMDBp0193590	Uridine-cytidine kinase 2	Unknown	Q9BZX2	Homo sapiens
MMDBp0194185	Uridine-cytidine kinase-like 1	Enzyme	Q9NWZ5	Homo sapiens
MMDBp0194442	Ectonucleoside triphosphate diphosphohydrolase 8	Unknown	Q5MY95	Homo sapiens
MMDBp0195533	Putative nucleoside diphosphate kinase	Unknown	O60361	Homo sapiens
MMDBp0196023	DNA-directed RNA polymerase III subunit RPC1	Enzyme	O14802	Homo sapiens
MMDBp0196024	DNA-directed RNA polymerase I subunit RPA1	Enzyme	O95602	Homo sapiens
MMDBp0196042	Myb-binding protein 1A	Enzyme	Q9BQG0	Homo sapiens
MMDBp0196043	DNA polymerase theta	Enzyme	O75417	Homo sapiens
MMDBp0196788	DNA polymerase delta subunit 2	Unknown	P49005
MMDBp0196906	Nucleoside diphosphate kinase homolog 5	Unknown	P56597
MMDBp0196934	DNA primase small subunit	Unknown	P49642
MMDBp0196935	DNA primase large subunit	Unknown	P49643

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0018626	dTDP	Thymidine 5'-triphosphate	Nucleoside diphosphate kinase	Phosphorylation	PathBank	31602464
MMDBr0018669	Thymidine 5'-triphosphate	dTDP-D-Glucose	Glucose-1-phosphate thymidylyltransferase 1		PathBank	31602464
MMDBr0018670	Thymidine 5'-triphosphate	dTDP-D-Glucose	Glucose-1-phosphate thymidylyltransferase 2		PathBank	31602464
MMDBr0019238	Thymidine 5'-triphosphate	TDP-Glucose	Glucose-1-phosphate thymidylyltransferase 2		PathBank	31602464
MMDBr0019259	Thymidine 5'-triphosphate	dTDP-D-Glucose	Glucose-1-phosphate thymidylyltransferase 2		PathBank	31602464
MMDBr0019340	Thymidine 5'-triphosphate	dTDP-D-Glucose	Glucose-1-phosphate thymidylyltransferase 1		PathBank	31602464
MMDBr0019798	dTDP	Thymidine 5'-triphosphate	Unknown Protein		PathBank	31602464

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	11	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal; Turkey ; Chicken	Unknown; Metabolic reconstruction
Bacteria/Eubacteria	Firmicutes	412	Human feces; Human pleural fluid plaque; Pig ; Human sputum; Human ; Human subgingival plaque; Human saliva; Human urine; Human mucosa; Human supragingival plaque; Cattle ; Human stool	Metabolic reconstruction
Bacteria/Eubacteria	Proteobacteria	335	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal; Turkey ; Chicken	Unknown; Metabolic reconstruction
Bacteria	Actinobacteria	18	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria/Eubacteria	Actinobacteria	118	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria/Eubacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Bacteroidetes	133	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human gastric fluid; Human subgingival plaque; Human supragingival plaque; Human urine	Metabolic reconstruction
Bacteria/Eubacteria	Synergistetes	3	Human feces	Metabolic reconstruction
Bacteria	Firmicutes	28	Human feces; Human pleural fluid plaque; Pig ; Human sputum; Human ; Human subgingival plaque; Human saliva; Human urine; Human mucosa; Human supragingival plaque; Cattle ; Human stool	Metabolic reconstruction
Bacteria/Eubacteria	Spirochaetes	8	Human feces; Human	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria/Eubacteria	Fusobacteria	20	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria	Candidatus melainabacteria	1	Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Tenericutes	5	Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Planctomycetes	2	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Bacteria	Synergistetes	1	Human feces	Metabolic reconstruction
Archaea/Archaea	Crenarchaeota	2		Metabolic reconstruction
Bacteria/Eubacteria	Aquificae	1
Bacteria/Eubacteria	Chlamydiae	8	Human ; Sheep ; Cat
Bacteria/Eubacteria	Chlorobi	6
Bacteria/Eubacteria	Chloroflexi	4
Bacteria/Eubacteria	Deinococcus-thermus	4
Bacteria/Eubacteria	Dictyoglomi	2
Bacteria/Eubacteria	Elusimicrobia	1
Bacteria/Eubacteria	Cyanobacteria	1
Bacteria/Eubacteria	Acidobacteria	1
Archaea/Archaea	Euryarchaeota	10		Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	3	Human feces; Human saliva	Unknown
Bacteria/Eubacteria	Thermotogae	5

Exposure Sources

Other Exposures

Source Type	Data Source	Reference
Drugs - Antimicrobial	U.S. Environmental Protection Agency	CompTox
Cosmetics	U.S. Environmental Protection Agency	CompTox
Domestics	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0001342

DrugBank ID

DB02452

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

Deoxythymidine_Triphosphate

METLIN ID

Not Available

PubChem Compound

64968

PDB ID

Not Available

ChEBI ID

18077

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Schultes BC, Fischbach E, Dahlmann N: Purification and characterization of two different thymidine-5'-triphosphosphate-hydrolysing enzymes in human serum. Biol Chem Hoppe Seyler. 1992 May;373(5):237-47. doi: 10.1515/bchm3.1992.373.1.237. [PubMed:1320895 ]
Dahlmann N, Ueckermann C: Separation of deoxythymidine-5'-triphosphatase from unspecific hydrolases. A recommended micromethod in the diagnostic evaluation of human carcinoma. Anticancer Res. 1984 Jul-Oct;4(4-5):299-303. [PubMed:6091528 ]
Dahlmann N: Human serum thymidine triphosphate nucleotidohydrolase: purification and properties of a new enzyme. Biochemistry. 1982 Dec 21;21(26):6634-9. doi: 10.1021/bi00269a004. [PubMed:6297538 ]

Showing metabocard for Thymidine 5'-triphosphate (MMDBc0029624)

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