MiMeDB: Showing metabocard for 2'-Deoxyguanosine 5'-triphosphate (MMDBc0057144)

Microbial

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-11-09 19:14:31 UTC

Update Date

2025-10-07 16:09:52 UTC

Metabolite ID

MMDBc0057144

Metabolite Identification

Common Name

2'-Deoxyguanosine 5'-triphosphate

Description

2'-Deoxyguanosine 5'-triphosphate is a nucleotide triphosphate belonging to the class of deoxynucleotides, which are essential building blocks of DNA. Its chemical structure comprises a deoxyribose sugar, a guanine base, and three phosphate groups, making it a key component in DNA synthesis and repair. In cellular processes, 2'-deoxyguanosine 5'-triphosphate serves as a substrate for DNA polymerases during DNA replication, contributing to the elongation of the DNA strand. Additionally, it is involved in pathways that maintain genomic integrity, particularly in the context of oxidative stress. For instance, cancer cells express high levels of MutT homolog 1 (MTH1), which hydrolyzes 8-oxo-7,8-dihydro-2'-deoxyguanosine 5'-triphosphate (8-oxo-dGTP) to prevent the incorporation of oxidized nucleotides into the genome (PMID:38657912 ). Similarly, in Escherichia coli, the MutT enzyme hydrolyzes mutagenic 8-oxo-2'-deoxyguanosine 5'-triphosphate (8-oxo-dGTP) in the presence of divalent metal ions, thereby preventing mutations (PMID:35594391 ). These pathways underscore the importance of 2'-deoxyguanosine 5'-triphosphate in maintaining DNA fidelity.

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>
MMDBc0057144

> <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
 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

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

Not Available

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

Not Available

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

Not Available

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

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0026029	L-Cystine	L-Cysteine	Probable adenosylcobalamin-dependent ribonucleoside-triphosphate reductase	Reduction	RHEA	34755880
MMDBr0026088	2'-Deoxyguanosine 5'-diphosphate	2'-Deoxyguanosine 5'-triphosphate	Nucleoside diphosphate kinase	Phosphorylation	RHEA	34755880
MMDBr0026092	2'-Deoxyguanosine 5'-triphosphate	2'-Deoxyguanosine 5'-monophosphate	Nucleoside triphosphate pyrophosphatase	Purine metabolism and pyrimidine metabolism; Hydrolysis of pyrophosphate; Dephosphorylation	RHEA	34755880
MMDBr0026096	2'-Deoxyguanosine 5'-triphosphate	2'-Deoxyguanosine 5'-monophosphate	Inosine triphosphate pyrophosphatase	Purine metabolism and pyrimidine metabolism	RHEA	34755880
MMDBr0026112	Guanosine triphosphate	2'-Deoxyguanosine 5'-triphosphate	Anaerobic ribonucleoside-triphosphate reductase	Reduction	RHEA	34755880

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

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

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

CMMC Knowledgebase

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 2'-Deoxyguanosine 5'-triphosphate (MMDBc0057144)

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3D PDB for #<Metabolite:0x00007f8dd03155c8>

SMILES for #<Metabolite:0x00007f8dd03155c8>

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Structure for #<Metabolite:0x00007f8dd03155c8>

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