MiMeDB: Showing metabocard for dGTP (MMDBc0029654)

Not Available

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:36:15 UTC

Update Date

2024-10-11 01:46:22 UTC

Metabolite ID

MMDBc0029654

Metabolite Identification

Common Name

dGTP

Description

dGTP is one of the two purine nucleotides that are used to synthesize DNA. It is an intermediate in purine metabolism pathway. It is a product of anaerobic ribonucleoside-triphosphate reductase (EC:1.17.4.2) and a substrate of deoxyguanosine triphosphate triphosphohydrolase (EC:3.1.5.1). (KEGG)

Structure

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


  Mrv1652305271900082D          

 31 33  0  0  1  0            999 V2000
    3.0698    0.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    0.5058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8008    0.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1494   -0.7796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770    0.2529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7267    1.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825    1.3270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5457    0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0048    0.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -0.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6392   -0.6063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2040    0.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260   -1.9437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3464    0.2876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6029   -0.4885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4366    0.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361   -1.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -0.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848   -0.0069    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129   -0.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883   -0.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883    0.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5409   -0.0034    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3724   -0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478   -0.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478    0.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2006    0.0034    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2040   -0.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0286    0.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2040    0.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  1  0  0  0
 16 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
  6  7  2  0  0  0  0
  9 12  1  0  0  0  0
 15 16  1  0  0  0  0
M  END

HMDB0001440
     RDKit          3D
dGTP
 47 49  0  0  0  0  0  0  0  0999 V2000
   -3.4750    2.8036   -1.0707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976    1.7831   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609    0.6773   -0.0350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306   -0.2878    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2127   -0.1540    1.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4473   -1.2930    1.8788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3714   -2.0914    1.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4116   -1.4896    1.0933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887   -1.9925    0.7743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0376   -2.7077   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9737   -1.9329   -1.2915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2633   -2.7104   -2.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1196   -1.4532   -0.1168 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7870   -0.3367   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666    0.1878    0.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123    1.4533    0.3177 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.8535    2.7591    0.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311    1.6663   -1.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610    1.1492    1.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6278   -0.2312    0.5669 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.0490   -1.4674    1.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4603   -0.3621   -1.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798   -0.1053    0.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594    1.3358    0.2997 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.1088    1.7054    1.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7434    2.5814    0.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    1.1284   -1.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277   -0.9922    0.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9643    0.9941    0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1226    1.1012    1.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3453    1.9259    0.1912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286    2.6861   -2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759    3.7031   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412   -3.0849    2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941   -2.6902    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214   -3.7395   -0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0053   -2.7328   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842   -1.0051   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6891   -2.6324   -3.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846   -2.3306    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896   -0.7772   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250    0.4041   -1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524    0.8777   -1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3246   -0.3571   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    3.3723   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9031    1.8603   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8550    2.8016   -0.0341 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 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
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 13 28  1  0
  5 29  1  0
 29 30  2  0
 29 31  1  0
 31  2  1  0
  8  4  1  0
 28  9  1  0
  1 32  1  0
  1 33  1  0
  7 34  1  0
  9 35  1  1
 10 36  1  0
 10 37  1  0
 11 38  1  6
 12 39  1  0
 13 40  1  1
 14 41  1  0
 14 42  1  0
 18 43  1  0
 22 44  1  0
 26 45  1  0
 27 46  1  0
 31 47  1  0
M  END


  Mrv1652305271900082D          

 31 33  0  0  1  0            999 V2000
    3.0698    0.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    0.5058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8008    0.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1494   -0.7796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770    0.2529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7267    1.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825    1.3270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5457    0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0048    0.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -0.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6392   -0.6063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2040    0.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260   -1.9437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3464    0.2876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6029   -0.4885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4366    0.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361   -1.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -0.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848   -0.0069    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129   -0.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883   -0.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883    0.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5409   -0.0034    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3724   -0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478   -0.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478    0.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2006    0.0034    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2040   -0.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0286    0.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2040    0.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  1  0  0  0
 16 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
  6  7  2  0  0  0  0
  9 12  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029654

> <DATABASE_NAME>
MIME

> <SMILES>
NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1

> <INCHI_KEY>
HAAZLUGHYHWQIW-KVQBGUIXSA-N

> <FORMULA>
C10H16N5O13P3

> <MOLECULAR_WEIGHT>
507.181

> <EXACT_MASS>
506.995745159

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
39.091797101174514

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2R,3S,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-3.231227985703539

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.534540493596073

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.028110452478031

> <JCHEM_PKA_STRONGEST_BASIC>
0.3262272999808975

> <JCHEM_POLAR_SURFACE_AREA>
274.5799999999999

> <JCHEM_REFRACTIVITY>
95.72909999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dGTP

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001440
     RDKit          3D
dGTP
 47 49  0  0  0  0  0  0  0  0999 V2000
   -3.4750    2.8036   -1.0707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976    1.7831   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609    0.6773   -0.0350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306   -0.2878    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2127   -0.1540    1.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4473   -1.2930    1.8788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3714   -2.0914    1.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4116   -1.4896    1.0933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887   -1.9925    0.7743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0376   -2.7077   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9737   -1.9329   -1.2915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2633   -2.7104   -2.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1196   -1.4532   -0.1168 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7870   -0.3367   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666    0.1878    0.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123    1.4533    0.3177 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.8535    2.7591    0.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311    1.6663   -1.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610    1.1492    1.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6278   -0.2312    0.5669 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.0490   -1.4674    1.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4603   -0.3621   -1.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798   -0.1053    0.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594    1.3358    0.2997 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.1088    1.7054    1.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7434    2.5814    0.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    1.1284   -1.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277   -0.9922    0.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9643    0.9941    0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1226    1.1012    1.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3453    1.9259    0.1912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286    2.6861   -2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759    3.7031   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412   -3.0849    2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941   -2.6902    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214   -3.7395   -0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0053   -2.7328   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842   -1.0051   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6891   -2.6324   -3.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846   -2.3306    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896   -0.7772   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250    0.4041   -1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524    0.8777   -1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3246   -0.3571   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    3.3723   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9031    1.8603   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8550    2.8016   -0.0341 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 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
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 13 28  1  0
  5 29  1  0
 29 30  2  0
 29 31  1  0
 31  2  1  0
  8  4  1  0
 28  9  1  0
  1 32  1  0
  1 33  1  0
  7 34  1  0
  9 35  1  1
 10 36  1  0
 10 37  1  0
 11 38  1  6
 12 39  1  0
 13 40  1  1
 14 41  1  0
 14 42  1  0
 18 43  1  0
 22 44  1  0
 26 45  1  0
 27 46  1  0
 31 47  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       5.730   0.116   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       4.560   0.944   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       7.095   1.132   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       5.879  -1.455   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.130   0.472   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.090   2.483   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       6.687   2.477   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       8.485   0.511   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.347  -2.095   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.876   1.423   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.652  -0.912   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       8.660  -1.132   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       9.714   1.429   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       7.515  -3.628   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.647   0.537   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.125  -0.912   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.815   1.022   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.627  -2.367   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.973  -0.013   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      -3.518  -0.013   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      -5.064  -0.013   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.525  -1.559   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.525   1.533   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      -6.610  -0.006   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      -8.162  -0.006   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.623  -1.552   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -6.623   1.546   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      -9.708   0.006   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      -9.714  -1.546   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -11.253   0.013   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -9.714   1.552   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10   11                                                  
CONECT    6    2    7                                                       
CONECT    7    3    6                                                       
CONECT    8    3   12   13                                                  
CONECT    9    4   14   12                                                  
CONECT   10    5   15                                                       
CONECT   11    5   16                                                       
CONECT   12    8    9                                                       
CONECT   13    8                                                            
CONECT   14    9                                                            
CONECT   15   10   17   16                                                  
CONECT   16   11   18   15                                                  
CONECT   17   15   19                                                       
CONECT   18   16                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20   24                                                       
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   21   25   26   27                                             
CONECT   25   24   28                                                       
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   25   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0001440
HETATM    1  N1  UNL     1      -3.475   2.804  -1.071  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.098   1.783  -0.279  1.00  0.00           C  
HETATM    3  N2  UNL     1      -3.361   0.677  -0.035  1.00  0.00           N  
HETATM    4  C2  UNL     1      -3.931  -0.288   0.706  1.00  0.00           C  
HETATM    5  C3  UNL     1      -5.213  -0.154   1.195  1.00  0.00           C  
HETATM    6  N3  UNL     1      -5.447  -1.293   1.879  1.00  0.00           N  
HETATM    7  C4  UNL     1      -4.371  -2.091   1.818  1.00  0.00           C  
HETATM    8  N4  UNL     1      -3.412  -1.490   1.093  1.00  0.00           N  
HETATM    9  C5  UNL     1      -2.089  -1.992   0.774  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.038  -2.708  -0.543  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.974  -1.933  -1.291  1.00  0.00           C  
HETATM   12  O1  UNL     1      -0.263  -2.710  -2.170  1.00  0.00           O  
HETATM   13  C8  UNL     1      -0.120  -1.453  -0.117  1.00  0.00           C  
HETATM   14  C9  UNL     1       0.787  -0.337  -0.536  1.00  0.00           C  
HETATM   15  O2  UNL     1       1.367   0.188   0.633  1.00  0.00           O  
HETATM   16  P1  UNL     1       2.412   1.453   0.318  1.00  0.00           P  
HETATM   17  O3  UNL     1       1.854   2.759   0.849  1.00  0.00           O  
HETATM   18  O4  UNL     1       2.731   1.666  -1.317  1.00  0.00           O  
HETATM   19  O5  UNL     1       3.861   1.149   1.161  1.00  0.00           O  
HETATM   20  P2  UNL     1       4.628  -0.231   0.567  1.00  0.00           P  
HETATM   21  O6  UNL     1       4.049  -1.467   1.197  1.00  0.00           O  
HETATM   22  O7  UNL     1       4.460  -0.362  -1.113  1.00  0.00           O  
HETATM   23  O8  UNL     1       6.280  -0.105   0.941  1.00  0.00           O  
HETATM   24  P3  UNL     1       6.859   1.336   0.300  1.00  0.00           P  
HETATM   25  O9  UNL     1       8.109   1.705   1.071  1.00  0.00           O  
HETATM   26  O10 UNL     1       5.743   2.581   0.442  1.00  0.00           O  
HETATM   27  O11 UNL     1       7.227   1.128  -1.327  1.00  0.00           O  
HETATM   28  O12 UNL     1      -1.128  -0.992   0.749  1.00  0.00           O  
HETATM   29  C10 UNL     1      -5.964   0.994   0.936  1.00  0.00           C  
HETATM   30  O13 UNL     1      -7.123   1.101   1.386  1.00  0.00           O  
HETATM   31  N5  UNL     1      -5.345   1.926   0.191  1.00  0.00           N  
HETATM   32  H1  UNL     1      -3.229   2.686  -2.060  1.00  0.00           H  
HETATM   33  H2  UNL     1      -3.276   3.703  -0.581  1.00  0.00           H  
HETATM   34  H3  UNL     1      -4.241  -3.085   2.269  1.00  0.00           H  
HETATM   35  H4  UNL     1      -1.794  -2.690   1.611  1.00  0.00           H  
HETATM   36  H5  UNL     1      -1.621  -3.739  -0.402  1.00  0.00           H  
HETATM   37  H6  UNL     1      -3.005  -2.733  -1.078  1.00  0.00           H  
HETATM   38  H7  UNL     1      -1.384  -1.005  -1.758  1.00  0.00           H  
HETATM   39  H8  UNL     1      -0.689  -2.632  -3.064  1.00  0.00           H  
HETATM   40  H9  UNL     1       0.385  -2.331   0.287  1.00  0.00           H  
HETATM   41  H10 UNL     1       1.590  -0.777  -1.163  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.225   0.404  -1.103  1.00  0.00           H  
HETATM   43  H12 UNL     1       2.552   0.878  -1.867  1.00  0.00           H  
HETATM   44  H13 UNL     1       5.325  -0.357  -1.575  1.00  0.00           H  
HETATM   45  H14 UNL     1       6.098   3.372  -0.022  1.00  0.00           H  
HETATM   46  H15 UNL     1       6.903   1.860  -1.899  1.00  0.00           H  
HETATM   47  H16 UNL     1      -5.855   2.802  -0.034  1.00  0.00           H  
CONECT    1    2   32   33
CONECT    2    3    3   31
CONECT    3    4
CONECT    4    5    5    8
CONECT    5    6   29
CONECT    6    7    7
CONECT    7    8   34
CONECT    8    9
CONECT    9   10   28   35
CONECT   10   11   36   37
CONECT   11   12   13   38
CONECT   12   39
CONECT   13   14   28   40
CONECT   14   15   41   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   24
CONECT   24   25   25   26   27
CONECT   26   45
CONECT   27   46
CONECT   29   30   30   31
CONECT   31   47
END

HMDB0001440
     RDKit          3D
dGTP
 47 49  0  0  0  0  0  0  0  0999 V2000
   -3.4750    2.8036   -1.0707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976    1.7831   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609    0.6773   -0.0350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306   -0.2878    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2127   -0.1540    1.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4473   -1.2930    1.8788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3714   -2.0914    1.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4116   -1.4896    1.0933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887   -1.9925    0.7743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0376   -2.7077   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9737   -1.9329   -1.2915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2633   -2.7104   -2.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1196   -1.4532   -0.1168 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7870   -0.3367   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666    0.1878    0.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123    1.4533    0.3177 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.8535    2.7591    0.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311    1.6663   -1.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610    1.1492    1.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6278   -0.2312    0.5669 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.0490   -1.4674    1.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4603   -0.3621   -1.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798   -0.1053    0.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594    1.3358    0.2997 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.1088    1.7054    1.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7434    2.5814    0.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    1.1284   -1.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277   -0.9922    0.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9643    0.9941    0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1226    1.1012    1.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3453    1.9259    0.1912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286    2.6861   -2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759    3.7031   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412   -3.0849    2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941   -2.6902    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214   -3.7395   -0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0053   -2.7328   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842   -1.0051   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6891   -2.6324   -3.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846   -2.3306    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896   -0.7772   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250    0.4041   -1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524    0.8777   -1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3246   -0.3571   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    3.3723   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9031    1.8603   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8550    2.8016   -0.0341 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 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
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 13 28  1  0
  5 29  1  0
 29 30  2  0
 29 31  1  0
 31  2  1  0
  8  4  1  0
 28  9  1  0
  1 32  1  0
  1 33  1  0
  7 34  1  0
  9 35  1  1
 10 36  1  0
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 11 38  1  6
 12 39  1  0
 13 40  1  1
 14 41  1  0
 14 42  1  0
 18 43  1  0
 22 44  1  0
 26 45  1  0
 27 46  1  0
 31 47  1  0
M  END

Synonyms

Value	Source
2'-Deoxyguanosine 5'-triphosphate	ChEBI
Deoxyguanosine 5'-triphosphate	ChEBI
Deoxyguanosine triphosphate	ChEBI
2'-Deoxyguanosine 5'-triphosphoric acid	Generator
Deoxyguanosine 5'-triphosphoric acid	Generator
Deoxyguanosine triphosphoric acid	Generator
2'-Deoxyguanosine triphosphate	HMDB
Deoxy-GTP	HMDB
Deoxyguanosine triphosphate, 3H-labeled	HMDB

Molecular Formula

C₁₀H₁₆N₅O₁₃P₃

Average Mass

507.181

Monoisotopic Mass

506.995745159

IUPAC Name

({[({[(2R,3S,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

Traditional Name

dGTP

CAS Registry Number

2564-35-4

SMILES

NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C(=O)N1

InChI Identifier

InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1

InChI Key

HAAZLUGHYHWQIW-KVQBGUIXSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine deoxyribonucleotides

Direct Parent

Purine 2'-deoxyribonucleoside triphosphates

Alternative Parents

Substituents

Purine 2'-deoxyribonucleoside triphosphate
Imidazopyrimidine
Purine
Hydroxypyrimidine
Monoalkyl phosphate
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

deoxyguanosine phosphate (CHEBI:16497 )
guanyl deoxyribonucleotide (CHEBI:16497 )
purine 2'-deoxyribonucleoside 5'-triphosphate (CHEBI:16497 )
Deoxyribonucleotides (C00286 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	5.59 g/L	ALOGPS
logP	-0.61	ALOGPS
logP	-3.2	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	1.03	ChemAxon
pKa (Strongest Basic)	0.33	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	274.58 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	95.73 m³·mol⁻¹	ChemAxon
Polarizability	39.09 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-054n-9663300000-69b95474f5eb453321be	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0002-9630410000-325219a8d4bf19fde6ee	2017-10-06	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-3900000000-2b39865e9630ea05d80d	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000090000-d8f04ae52811ac8ce0f8	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0910430000-fa9d3bf4f37e0cb50b28	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0910100000-0b4a31d8c636c368a5ae	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-1158073094ef9de8ec75	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0900000000-4330d672c10b6546947e	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0330290000-f951ce7240e0b3c9bb63	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fb9-7940100000-9f33838fecee36769f00	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-9710000000-e1ba8d1db7700c321064	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900010000-d7e37dbd2de5a9544178	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-361a2474138028086bb3	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0962000000-1d07cae94f51a1051829	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0200090000-0515f993040e10903acd	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9200000000-7e8bf9b83b4109faf2c6	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-4b46e4586c2a8edbe158	2021-09-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)		2012-12-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, experimental)		2016-10-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, experimental)		2016-10-22	View Spectrum
2D NMR	[¹H, ¹H]-TOCSY. Unexported temporarily by An Chi on Oct 15, 2021 until json or nmrML file is generated. 2D NMR Spectrum (experimental)		2012-12-04	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)		2012-12-05	View Spectrum

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
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
MMDBp0192385	Pyruvate kinase isozymes M1/M2	Unknown	P14618	Homo sapiens
MMDBp0192387	Pyruvate kinase isozymes R/L	Unknown	P30613	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
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	Data Source	Reference
MMDBr0000583	Cytidine monophosphate	CDP	cytidine monophosphate (UMP-CMP) kinase 1, cytosolic	VMH	10462544 11912132
MMDBr0000584	Cytidine monophosphate	CDP	cytidine monophosphate (UMP-CMP) kinase 1, cytosolic	VMH	10462544 11912132
MMDBr0000585	dCMP	dCDP	cytidine monophosphate (UMP-CMP) kinase 1, cytosolic	VMH	10462544 11912132
MMDBr0000586	dCMP	dCDP	cytidine monophosphate (UMP-CMP) kinase 1, cytosolic	VMH	10462544 11912132
MMDBr0002348	dGTP	Uridine 5'-diphosphate	Not Available	VMH	10462544 11912132
MMDBr0002349	dGTP	Uridine 5'-diphosphate	cytidine monophosphate (UMP-CMP) kinase 1, cytosolic	VMH	10462544 11912132
MMDBr0002545	dGTP	2'-Deoxyguanosine 5'-monophosphate	inosine triphosphatase (nucleoside triphosphate pyrophosphatase)	VMH; KEGG	30371894
MMDBr0002546	Phosphoenolpyruvic acid	dGTP	Not Available	VMH	1009117 7154942
MMDBr0004010	dGTP	dUMP	Not Available	VMH	11812127
MMDBr0004011	dGTP	dUMP	thymidine kinase 2, mitochondrial	VMH	11812127
MMDBr0007924	dGTP	Deoxyguanosine	Not Available	VMH	30371894
MMDBr0008000	Cytidine	Cytidine monophosphate	Not Available	VMH	30371894
MMDBr0008007	dGTP	Uridine 5'-monophosphate	Not Available	VMH	30371894

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	227	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	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	405	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	Actinobacteria	132	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; Cattle	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	126	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human gastric fluid; Human urine; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Bacteria	Synergistetes	4	Human feces	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	20	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria	Candidatus melainabacteria	1	Human feces	Metabolic reconstruction
Bacteria	Tenericutes	4	Human feces	Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Viruses/Heunggongvirae	Uroviricota	3
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Species	Data Source	Reference
Animal	Porphyra umbilicalis	FooDB	Manually Annotated
Animal	Chondrus crispus	FooDB	Manually Annotated
Animal	Laminaria	FooDB	Manually Annotated
Animal	Haliotis	FooDB	Manually Annotated
Animal	Strombidae	FooDB	Manually Annotated
Animal	Clupea harengus harengus	FooDB	Manually Annotated
Animal	Undaria pinnatifida	FooDB	Manually Annotated
Animal	Peprilus triacanthus	FooDB	Manually Annotated
Animal	Rhodophyta	FooDB	Manually Annotated
Animal	Myoxocephalus	FooDB	Manually Annotated
Animal	Eucheuma	FooDB	Manually Annotated
Animal	Saccharina japonica	FooDB	Manually Annotated
Animal	Spirulina	FooDB	Manually Annotated
Animal	Lota lota	FooDB	Manually Annotated
Plant	Ribes uva-crispa	FooDB	Manually Annotated
Plant	Feijoa sellowiana	FooDB	Manually Annotated
Plant	Dysphania ambrosioides	FooDB	Manually Annotated
Plant	Raphanus sativus var. niger	FooDB	Manually Annotated
Plant	Photinia melanocarpa	FooDB	Manually Annotated
Plant	Salvia officinalis	FooDB	Manually Annotated
Plant	Rheum rhabarbarum	FooDB	Manually Annotated
Plant	Vaccinium	FooDB	Manually Annotated
Plant	Lablab purpureus	FooDB	Manually Annotated
Plant	Crocus sativus	FooDB	Manually Annotated
Plant	Citrus maxima	FooDB	Manually Annotated
Plant	Syzygium jambos	FooDB	Manually Annotated
Plant	Salix pulchra	FooDB	Manually Annotated
Plant	Castanea sativa	FooDB	Manually Annotated
Plant	Cydonia oblonga	FooDB	Manually Annotated
Plant	Annona muricata	FooDB	Manually Annotated
Plant	Fagus	FooDB	Manually Annotated
Plant	Cucurbita	FooDB	Manually Annotated
Plant	Opuntia cochenillifera	FooDB	Manually Annotated
Plant	Vaccinium ovatum	FooDB	Manually Annotated
Plant	Cocos nucifera	FooDB	Manually Annotated
Plant	Phaseolus coccineus	FooDB	Manually Annotated
Plant	Thymus pulegioides	FooDB	Manually Annotated
Plant	Tamarindus indica	FooDB	Manually Annotated
Plant	Mespilus germanica	FooDB	Manually Annotated
Plant	Brassica rapa var. perviridis	FooDB	Manually Annotated
Plant	Cucurbita pepo var. cylindrica	FooDB	Manually Annotated
Plant	Mentha aquatica	FooDB	Manually Annotated
Plant	Salvia elegans	FooDB	Manually Annotated
Plant	Mentha	FooDB	Manually Annotated
Plant	Sagittaria latifolia	FooDB	Manually Annotated
Plant	Solanum tuberosum	FooDB	Manually Annotated
Plant	Olea europaea	FooDB	Manually Annotated
Plant	Sambucus	FooDB	Manually Annotated
Plant	Pinus	FooDB	Manually Annotated
Plant	Psidium guajava	FooDB	Manually Annotated
Plant	Syzygium cumini	FooDB	Manually Annotated
Plant	Tilia tomentosa	FooDB	Manually Annotated
Plant	Typha angustifolia	FooDB	Manually Annotated
Plant	Daucus carota	FooDB	Manually Annotated
Plant	Empetrum nigrum	FooDB	Manually Annotated
Plant	Valerianella locusta	FooDB	Manually Annotated
Plant	Myrica rubra	FooDB	Manually Annotated
Plant	Vaccinium vitis-idaea	FooDB	Manually Annotated
Plant	Vaccinium angustifolium x vaccinium corymbosum	FooDB	Manually Annotated
Plant	Sisymbrium	FooDB	Manually Annotated
Plant	Vanilla	FooDB	Manually Annotated
Plant	Carya	FooDB	Manually Annotated
Plant	Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	Manually Annotated
Plant	Physalis philadelphica var. immaculata	FooDB	Manually Annotated
Plant	Vigna radiata	FooDB	Manually Annotated
Plant	Borago officinalis	FooDB	Manually Annotated
Plant	Raphanus sativus	FooDB	Manually Annotated
Plant	Prunus dulcis	FooDB	Manually Annotated
Plant	Hyssopus officinalis	FooDB	Manually Annotated
Plant	Manihot esculenta	FooDB	Manually Annotated
Plant	Beta vulgaris ssp. cicla	FooDB	Manually Annotated
Plant	Scorzonera hispanica	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. sesquipedalis	FooDB	Manually Annotated
Plant	Angelica keiskei	FooDB	Manually Annotated
Plant	Ipomoea aquatica	FooDB	Manually Annotated
Plant	Musa x paradisiaca	FooDB	Manually Annotated
Plant	Cuminum cyminum	FooDB	Manually Annotated
Plant	Rubus spectabilis	FooDB	Manually Annotated
Plant	Allium sativum	FooDB	Manually Annotated
Plant	Arachis hypogaea	FooDB	Manually Annotated
Plant	Rubus idaeus	FooDB	Manually Annotated
Plant	Cantharellus cibarius	FooDB	Manually Annotated
Plant	Sinapis alba	FooDB	Manually Annotated
Plant	Fragaria x ananassa	FooDB	Manually Annotated
Plant	Pyrus communis	FooDB	Manually Annotated
Plant	Brassica ruvo	FooDB	Manually Annotated
Plant	Apium graveolens var. secalinum	FooDB	Manually Annotated
Plant	Morus nigra	FooDB	Manually Annotated
Plant	Solanum lycopersicum	FooDB	Manually Annotated
Plant	Abelmoschus esculentus	FooDB	Manually Annotated
Plant	Moringa oleifera	FooDB	Manually Annotated
Plant	Pinus edulis	FooDB	Manually Annotated
Plant	Passiflora edulis	FooDB	Manually Annotated
Plant	Opuntia macrorhiza	FooDB	Manually Annotated
Plant	Vigna angularis	FooDB	Manually Annotated
Plant	Manilkara zapota	FooDB	Manually Annotated
Plant	Cucurbita pepo var. clypeata	FooDB	Manually Annotated
Plant	Helianthus annuus	FooDB	Manually Annotated
Plant	Mentha spicata	FooDB	Manually Annotated
Plant	Corylus	FooDB	Manually Annotated
Plant	Malus	FooDB	Manually Annotated
Plant	Pisum sativum	FooDB	Manually Annotated
Plant	Sambucus nigra	FooDB	Manually Annotated
Plant	Allium cepa	FooDB	Manually Annotated
Plant	Juglans	FooDB	Manually Annotated
Plant	Mangifera indica	FooDB	Manually Annotated
Plant	Petroselinum crispum	FooDB	Manually Annotated
Plant	Ribes nigrum	FooDB	Manually Annotated
Plant	Zingiber officinale	FooDB	Manually Annotated
Plant	Chamaemelum nobile	FooDB	Manually Annotated
Plant	Illicium verum	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Laurus nobilis	FooDB	Manually Annotated
Plant	Auricularia auricula-judae	FooDB	Manually Annotated
Plant	Attalea speciosa	FooDB	Manually Annotated
Plant	Juglans ailanthifolia	FooDB	Manually Annotated
Plant	Melissa officinalis	FooDB	Manually Annotated
Plant	Hippophae rhamnoides	FooDB	Manually Annotated
Plant	Polygonum alpinum	FooDB	Manually Annotated
Plant	Brassica juncea	FooDB	Manually Annotated
Plant	Pediomelum esculentum	FooDB	Manually Annotated
Plant	Spinacia oleracea	FooDB	Manually Annotated
Plant	Auricularia polytricha	FooDB	Manually Annotated
Plant	Camellia oleifera	FooDB	Manually Annotated
Plant	Vaccinium corymbosum	FooDB	Manually Annotated
Plant	Chrysanthemum coronarium	FooDB	Manually Annotated
Plant	Eleocharis dulcis	FooDB	Manually Annotated
Plant	Thymus vulgaris	FooDB	Manually Annotated
Plant	Actinidia chinensis	FooDB	Manually Annotated
Plant	Carica papaya	FooDB	Manually Annotated
Plant	Pimenta dioica	FooDB	Manually Annotated
Plant	Medicago sativa	FooDB	Manually Annotated
Plant	Vigna mungo	FooDB	Manually Annotated
Plant	Rubus arcticus	FooDB	Manually Annotated
Plant	Agaricus bisporus	FooDB	Manually Annotated
Plant	Cajanus cajan	FooDB	Manually Annotated
Plant	Rumex articus	FooDB	Manually Annotated
Plant	Origanum majorana	FooDB	Manually Annotated
Plant	Armoracia rusticana	FooDB	Manually Annotated
Plant	Hibiscus sabdariffa	FooDB	Manually Annotated
Plant	Benincasa hispida	FooDB	Manually Annotated
Plant	Prunus persica	FooDB	Manually Annotated
Plant	Canarium ovatum	FooDB	Manually Annotated
Plant	Ribes aureum var. villosum	FooDB	Manually Annotated
Plant	Cucurbita pepo var. cylindrica	FooDB	Manually Annotated
Plant	Brassica oleracea var. gemmifera	FooDB	Manually Annotated
Plant	Foeniculum vulgare	FooDB	Manually Annotated
Plant	Phoenix dactylifera	FooDB	Manually Annotated
Plant	Vaccinium macrocarpon	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Arctium lappa	FooDB	Manually Annotated
Plant	Brassica oleracea var. gongylodes	FooDB	Manually Annotated
Plant	Juglans cinerea	FooDB	Manually Annotated
Plant	Prunus cerasus	FooDB	Manually Annotated
Plant	Eruca vesicaria ssp. sativa	FooDB	Manually Annotated
Plant	Rosmarinus officinalis	FooDB	Manually Annotated
Plant	Artocarpus altilis	FooDB	Manually Annotated
Plant	Citrus x paradisi	FooDB	Manually Annotated
Plant	Vigna unguiculata	FooDB	Manually Annotated
Plant	Cynara scolymus	FooDB	Manually Annotated
Plant	Cyathea	FooDB	Manually Annotated
Plant	Metroxylon sagu	FooDB	Manually Annotated
Plant	Vitis rotundifolia	FooDB	Manually Annotated
Plant	Brosimum alicastrum	FooDB	Manually Annotated
Plant	Ficus carica	FooDB	Manually Annotated
Plant	Lentinus edodes	FooDB	Manually Annotated
Plant	Psidium cattleianum	FooDB	Manually Annotated
Plant	Beta vulgaris var. rubra	FooDB	Manually Annotated
Plant	Castanea mollissima	FooDB	Manually Annotated
Plant	Lepidium sativum	FooDB	Manually Annotated
Plant	Morus	FooDB	Manually Annotated
Plant	Helianthus tuberosus	FooDB	Manually Annotated
Plant	Phytolacca americana	FooDB	Manually Annotated
Plant	Grifola frondosa	FooDB	Manually Annotated
Plant	Vitis labrusca	FooDB	Manually Annotated
Plant	Tetragonia tetragonioides	FooDB	Manually Annotated
Plant	Artemisia vulgaris	FooDB	Manually Annotated
Plant	Cucumis metuliferus	FooDB	Manually Annotated
Plant	Nephelium lappaceum	FooDB	Manually Annotated
Plant	Myrica	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Corylus avellana	FooDB	Manually Annotated
Plant	Castanea crenata	FooDB	Manually Annotated
Plant	Litchi chinensis	FooDB	Manually Annotated
Plant	Juglans regia	FooDB	Manually Annotated
Plant	Quercus	FooDB	Manually Annotated
Plant	Trigonella foenum-graecum	FooDB	Manually Annotated
Plant	Vaccinium angustifolium	FooDB	Manually Annotated
Plant	Malpighia emarginata	FooDB	Manually Annotated
Plant	Physalis	FooDB	Manually Annotated
Plant	Brassica oleracea var. sabauda	FooDB	Manually Annotated
Plant	Thelesperma	FooDB	Manually Annotated
Plant	Brassica napus	FooDB	Manually Annotated
Plant	Asparagus officinalis	FooDB	Manually Annotated
Plant	Chamerion angustifolium	FooDB	Manually Annotated
Plant	Levisticum officinale	FooDB	Manually Annotated
Plant	Pimpinella anisum	FooDB	Manually Annotated
Plant	Vaccinium elliottii	FooDB	Manually Annotated
Plant	Artemisia dracunculus	FooDB	Manually Annotated
Plant	Matricaria recutita	FooDB	Manually Annotated
Plant	Citrus aurantiifolia	FooDB	Manually Annotated
Plant	Ziziphus zizyphus	FooDB	Manually Annotated
Plant	Lactuca sativa	FooDB	Manually Annotated
Plant	Dimocarpus longan	FooDB	Manually Annotated
Plant	Eragrostis tef	FooDB	Manually Annotated
Plant	Salvia hispanica	FooDB	Manually Annotated
Plant	Pistacia vera	FooDB	Manually Annotated
Plant	Cynara cardunculus	FooDB	Manually Annotated
Plant	Vitellaria paradoxa	FooDB	Manually Annotated
Plant	Pangium edule	FooDB	Manually Annotated
Plant	Malus pumila	FooDB	Manually Annotated
Plant	Allium	FooDB	Manually Annotated
Plant	Brassica oleracea var. viridis	FooDB	Manually Annotated
Plant	Punica granatum	FooDB	Manually Annotated
Plant	Agave	FooDB	Manually Annotated
Plant	Hedysarum alpinum	FooDB	Manually Annotated
Plant	Diospyros	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Vigna aconitifolia	FooDB	Manually Annotated
Plant	Amaranthus	FooDB	Manually Annotated
Plant	Gossypium	FooDB	Manually Annotated
Plant	Beta vulgaris	FooDB	Manually Annotated
Plant	Mammea americana	FooDB	Manually Annotated
Plant	Brassica alboglabra	FooDB	Manually Annotated
Plant	Annona squamosa	FooDB	Manually Annotated
Plant	Apium graveolens var. dulce	FooDB	Manually Annotated
Plant	Vitis	FooDB	Manually Annotated
Plant	Xanthosoma sagittifolium	FooDB	Manually Annotated
Plant	Basella alba	FooDB	Manually Annotated
Plant	Cucumis sativus	FooDB	Manually Annotated
Plant	Citrus latifolia	FooDB	Manually Annotated
Plant	Carya illinoinensis	FooDB	Manually Annotated
Plant	Capsicum baccatum var. baccatum	FooDB	Manually Annotated
Plant	Byrsonima crassifolia	FooDB	Manually Annotated
Plant	Capsicum pubescens	FooDB	Manually Annotated
Plant	Cinnamomum aromaticum	FooDB	Manually Annotated
Plant	Ribes rubrum	FooDB	Manually Annotated
Plant	Crateva religiosa	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Vitis aestivalis	FooDB	Manually Annotated
Plant	Brassica rapa var. chinensis	FooDB	Manually Annotated
Plant	Eugenia javanica	FooDB	Manually Annotated
Plant	Portulaca oleracea	FooDB	Manually Annotated
Plant	Ipomoea batatas	FooDB	Manually Annotated
Plant	Mentha arvensis	FooDB	Manually Annotated
Plant	Pastinaca sativa	FooDB	Manually Annotated
Plant	Cucurbita maxima	FooDB	Manually Annotated
Plant	Vaccinium stamineum	FooDB	Manually Annotated
Plant	Solanum lycopersicum var. cerasiforme	FooDB	Manually Annotated
Plant	Chenopodium album	FooDB	Manually Annotated
Plant	Psophocarpus tetragonolobus	FooDB	Manually Annotated
Plant	Allium ampeloprasum	FooDB	Manually Annotated
Plant	Brassica oleracea	FooDB	Manually Annotated
Plant	Sechium edule	FooDB	Manually Annotated
Plant	Lactuca sativa l. var. longifolia	FooDB	Manually Annotated
Plant	Grataegosorbus mitschurinii	FooDB	Manually Annotated
Plant	Diospyros virginiana	FooDB	Manually Annotated
Plant	Origanum x majoricum	FooDB	Manually Annotated
Plant	Rubus x loganobaccus	FooDB	Manually Annotated
Plant	Tragopogon porrifolius	FooDB	Manually Annotated
Plant	Taraxacum officinale	FooDB	Manually Annotated
Plant	Rumex	FooDB	Manually Annotated
Plant	Allium ascalonicum	FooDB	Manually Annotated
Plant	Curcuma longa	FooDB	Manually Annotated
Plant	Rubus chamaemorus	FooDB	Manually Annotated
Plant	Elettaria cardamomum	FooDB	Manually Annotated
Plant	Citrullus lanatus var. fistulosus	FooDB	Manually Annotated
Plant	Ananas comosus	FooDB	Manually Annotated
Plant	Persea americana	FooDB	Manually Annotated
Plant	Amelanchier alnifolia	FooDB	Manually Annotated
Plant	Eugenia uniflora	FooDB	Manually Annotated
Plant	Annona reticulata	FooDB	Manually Annotated
Plant	Cichorium intybus	FooDB	Manually Annotated
Plant	Sesbania bispinosa	FooDB	Manually Annotated
Plant	Chenopodium quinoa	FooDB	Manually Annotated
Plant	Brassica oleracea var. botrytis	FooDB	Manually Annotated
Plant	Ribes x nidigrolaria	FooDB	Manually Annotated
Plant	Garcinia mangostana	FooDB	Manually Annotated
Plant	Cucumis melo	FooDB	Manually Annotated
Plant	Dioscorea pentaphylla	FooDB	Manually Annotated
Plant	Corchorus olitorius	FooDB	Manually Annotated
Plant	Juglans nigra	FooDB	Manually Annotated
Plant	Lathyrus sativus	FooDB	Manually Annotated
Plant	Allium tuberosum	FooDB	Manually Annotated
Plant	Cinnamomum verum	FooDB	Manually Annotated
Plant	Glycine max	FooDB	Manually Annotated
Plant	Gaylussacia baccata	FooDB	Manually Annotated
Plant	Petasites japonicus	FooDB	Manually Annotated
Plant	Prunus tomentosa	FooDB	Manually Annotated
Plant	Ocimum basilicum	FooDB	Manually Annotated
Plant	Mentha x piperita	FooDB	Manually Annotated
Plant	Maranta arundinacea	FooDB	Manually Annotated
Plant	Matteuccia struthiopteris	FooDB	Manually Annotated
Plant	Cucurbita moschata	FooDB	Manually Annotated
Plant	Macadamia	FooDB	Manually Annotated
Plant	Tilia	FooDB	Manually Annotated
Plant	Citrus limon	FooDB	Manually Annotated
Plant	Vaccinium myrtilloides	FooDB	Manually Annotated
Plant	Capsicum annuum var. annuum	FooDB	Manually Annotated
Plant	Apium graveolens var. rapaceum	FooDB	Manually Annotated
Plant	Papaver	FooDB	Manually Annotated
Plant	Rosa	FooDB	Manually Annotated
Plant	Nelumbo	FooDB	Manually Annotated
Plant	Brassica oleracea var. conica	FooDB	Manually Annotated
Plant	Sesamum orientale	FooDB	Manually Annotated
Plant	Annona cherimola	FooDB	Manually Annotated
Plant	Brassica rapa var. pekinensis	FooDB	Manually Annotated
Plant	Brassica rapa	FooDB	Manually Annotated
Plant	Lippia graveolens	FooDB	Manually Annotated
Plant	Prunus	FooDB	Manually Annotated
Plant	Capparis spinosa	FooDB	Manually Annotated
Plant	Citrus sinensis	FooDB	Manually Annotated
Plant	Lens culinaris	FooDB	Manually Annotated
Plant	Vaccinium deliciosum	FooDB	Manually Annotated
Plant	Phaseolus lunatus	FooDB	Manually Annotated
Plant	Artocarpus heterophyllus	FooDB	Manually Annotated
Plant	Prunus virginiana	FooDB	Manually Annotated
Plant	Musa acuminata	FooDB	Manually Annotated
Plant	Citrullus lanatus	FooDB	Manually Annotated
Plant	Linum usitatissimum	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. unguiculata	FooDB	Manually Annotated
Plant	Macadamia tetraphylla	FooDB	Manually Annotated
Plant	Phyllostachys edulis	FooDB	Manually Annotated
Plant	Lagenaria siceraria	FooDB	Manually Annotated
Plant	Prunus domestica	FooDB	Manually Annotated
Plant	Prunus armeniaca	FooDB	Manually Annotated
Plant	Carum carvi	FooDB	Manually Annotated
Plant	Allium schoenoprasum	FooDB	Manually Annotated
Plant	Carissa macrocarpa	FooDB	Manually Annotated
Plant	Citrus reticulata	FooDB	Manually Annotated
Plant	Satureja hortensis	FooDB	Manually Annotated
Plant	Averrhoa carambola	FooDB	Manually Annotated
Plant	Brassica rapa var. rapa	FooDB	Manually Annotated
Plant	Sorbus aucuparia	FooDB	Manually Annotated
Plant	Anethum graveolens	FooDB	Manually Annotated
Plant	Nelumbo nucifera	FooDB	Manually Annotated
Plant	Coriandrum sativum	FooDB	Manually Annotated
Plant	Bertholletia excelsa	FooDB	Manually Annotated
Plant	Brassica oleracea var. costata	FooDB	Manually Annotated
Plant	Panax	FooDB	Manually Annotated
Plant	Ceratonia siliqua	FooDB	Manually Annotated
Plant	Cymbopogon citratus	FooDB	Manually Annotated
Plant	Luffa aegyptiaca	FooDB	Manually Annotated
Plant	Anacardium occidentale	FooDB	Manually Annotated
Plant	Carthamus tinctorius	FooDB	Manually Annotated
Plant	Rubus occidentalis	FooDB	Manually Annotated
Plant	Vigna umbellata	FooDB	Manually Annotated
Plant	Cicer arietinum	FooDB	Manually Annotated
Plant	Allium fistulosum	FooDB	Manually Annotated
Plant	Capsicum	FooDB	Manually Annotated
Plant	Vaccinium alaskaense	FooDB	Manually Annotated
Plant	Lupinus	FooDB	Manually Annotated
Plant	Tilia cordata	FooDB	Manually Annotated
Plant	Camellia sinensis	FooDB	Manually Annotated
Plant	Prunus persica var. nucipersica	FooDB	Manually Annotated
Plant	Durio zibethinus	FooDB	Manually Annotated
Plant	Eriobotrya japonica	FooDB	Manually Annotated
Plant	Solanum lycopersicum var. lycopersicum	FooDB	Manually Annotated
Plant	Brassica napus var. pabularia	FooDB	Manually Annotated
Plant	Oenothera biennis	FooDB	Manually Annotated
Plant	Diospyros kaki	FooDB	Manually Annotated
Plant	Ribes glandulosum	FooDB	Manually Annotated
Plant	Phaseolus vulgaris	FooDB	Manually Annotated
Plant	Theobroma cacao	FooDB	Manually Annotated
Plant	Virola surinamensis	FooDB	Manually Annotated
Plant	Verbena officinalis	FooDB	Manually Annotated
Plant	Daucus carota ssp. sativus	FooDB	Manually Annotated
Plant	Vaccinium oxycoccos	FooDB	Manually Annotated
Plant	Rumex acetosa	FooDB	Manually Annotated
Plant	Syzygium aromaticum	FooDB	Manually Annotated
Plant	Pyrus pyrifolia	FooDB	Manually Annotated
Plant	Vaccinium myrtillus	FooDB	Manually Annotated
Plant	Vaccinium parvifolium	FooDB	Manually Annotated
Plant	Aloysia triphylla	FooDB	Manually Annotated
Plant	Brassica oleracea var. capitata	FooDB	Manually Annotated
Plant	Capsicum chinense	FooDB	Manually Annotated
Plant	Vicia faba	FooDB	Manually Annotated
Plant	Vaccinium reticulatum	FooDB	Manually Annotated
Plant	Solanum quitoense	FooDB	Manually Annotated
Plant	Ginkgo biloba	FooDB	Manually Annotated
Plant	Theobroma grandiflorum	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. cylindrica	FooDB	Manually Annotated
Plant	Flammulina velutipes	FooDB	Manually Annotated
Plant	Satureja montana	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Vitis vinifera	FooDB	Manually Annotated
Plant	Citrus japonica	FooDB	Manually Annotated
Plant	Prunus avium	FooDB	Manually Annotated
Plant	Perideridia oregana	FooDB	Manually Annotated
Plant	Vaccinium arboreum	FooDB	Manually Annotated
Plant	Pouteria sapota	FooDB	Manually Annotated
Plant	Wasabia japonica	FooDB	Manually Annotated
Plant	Piper nigrum	FooDB	Manually Annotated
Plant	Origanum onites	FooDB	Manually Annotated
Plant	Capsicum annuum	FooDB	Manually Annotated
Plant	Origanum vulgare	FooDB	Manually Annotated
Plant	Viburnum edule	FooDB	Manually Annotated
Plant	Dioscorea	FooDB	Manually Annotated
Plant	Brassica oleracea var. italica	FooDB	Manually Annotated
Plant	Momordica charantia	FooDB	Manually Annotated
Plant	Vaccinium uliginosum	FooDB	Manually Annotated
Plant	Castanea	FooDB	Manually Annotated
Plant	Rubus ursinus x idaeus	FooDB	Manually Annotated
Plant	Pleurotus ostreatus	FooDB	Manually Annotated
Plant	Cirsium	FooDB	Manually Annotated
Plant	Solanum melongena	FooDB	Manually Annotated
Plant	Opuntia	FooDB	Manually Annotated
Plant	Raphanus sativus var. sativus	FooDB	Manually Annotated
Plant	Colocasia esculenta	FooDB	Manually Annotated
Plant	Prunus persica var. persica	FooDB	Manually Annotated
Plant	Anthriscus cerefolium	FooDB	Manually Annotated
Plant	Nuphar lutea	FooDB	Manually Annotated
Plant	Lupinus albus	FooDB	Manually Annotated
Plant	Myristica fragrans	FooDB	Manually Annotated
Plant	Pachyrhizus erosus	FooDB	Manually Annotated
Plant	Cichorium endivia	FooDB	Manually Annotated
Plant	Apium graveolens	FooDB	Manually Annotated
Plant	Elaeis	FooDB	Manually Annotated
Plant	Cinnamomum	FooDB	Manually Annotated

Source Type	Activity	Data Source	Reference
Drugs	Antimicrobial	U.S. Environmental Protection Agency	CompTox
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	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

HMDB0001440

DrugBank ID

DB02181

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

Deoxyguanosine triphosphate

METLIN ID

6248

PubChem Compound

65103

PDB ID

Not Available

ChEBI ID

16497

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Stoop JW, Zegers BJ, Hendrickx GF, van Heukelom LH, Staal GE, de Bree PK, Wadman SK, Ballieux RE: Purine nucleoside phosphorylase deficiency associated with selective cellular immunodeficiency. N Engl J Med. 1977 Mar 24;296(12):651-5. doi: 10.1056/NEJM197703242961203. [PubMed:402573 ]
Kicska GA, Long L, Horig H, Fairchild C, Tyler PC, Furneaux RH, Schramm VL, Kaufman HL: Immucillin H, a powerful transition-state analog inhibitor of purine nucleoside phosphorylase, selectively inhibits human T lymphocytes. Proc Natl Acad Sci U S A. 2001 Apr 10;98(8):4593-8. doi: 10.1073/pnas.071050798. Epub 2001 Apr 3. [PubMed:11287638 ]

Showing metabocard for dGTP (MMDBc0029654)

MOL for #<Metabolite:0x00007fdb0f3daf80>

3D MOL for #<Metabolite:0x00007fdb0f3daf80>

3D SDF for #<Metabolite:0x00007fdb0f3daf80>

3D-SDF for #<Metabolite:0x00007fdb0f3daf80>

PDB for #<Metabolite:0x00007fdb0f3daf80>

3D PDB for #<Metabolite:0x00007fdb0f3daf80>

SMILES for #<Metabolite:0x00007fdb0f3daf80>

INCHI for #<Metabolite:0x00007fdb0f3daf80>

Structure for #<Metabolite:0x00007fdb0f3daf80>

3D Structure for #<Metabolite:0x00007fdb0f3daf80>