MiMeDB: Showing metabocard for Deoxyadenosine triphosphate (MMDBc0047931)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-23 23:16:27 UTC

Update Date

2024-10-13 07:06:31 UTC

Metabolite ID

MMDBc0047931

Metabolite Identification

Common Name

Deoxyadenosine triphosphate

Description

Deoxyadenosine triphosphate (dATP) is a purine nucleoside triphosphate used in cells for DNA synthesis. A nucleoside triphosphate is a molecule type that contains a nucleoside with three phosphates bound to it. dATP contains the sugar deoxyribose, a precursor to DNA synthesis whereby the two existing phosphate groups are cleaved with the remaining deoxyadenosine monophosphate being incorporated into DNA during replication. Due to its enzymatic incorporation into DNA, photoreactive dATP analogs such as N6-[4-azidobenzoyl–(2-aminoethyl)]-2′-deoxyadenosine-5′-triphosphate (AB-dATP) and N6-[4-[3-(trifluoromethyl)-diazirin-3-yl]benzoyl-(2-aminoethyl)]-2′-deoxyadenosine-5′-triphosphate (DB-dATP) have been used for DNA photoaffinity labeling. When present in sufficiently high levels, dATP can act as an immunotoxin and a metabotoxin. An immunotoxin disrupts, limits the function, or destroys immune cells. A metabotoxin is an endogenous metabolite that causes adverse health effects at chronically high levels. Chronically high levels of deoxyadenosine triphosphate are associated with adenosine deaminase (ADA) deficiency, an inborn error of metabolism. ADA deficiency damages the immune system and causes severe combined immunodeficiency (SCID). People with SCID lack virtually all immune protection from bacteria, viruses, and fungi. They are prone to repeated and persistent infections that can be very serious or life-threatening. These infections are often caused by "opportunistic" organisms that ordinarily do not cause illness in people with a normal immune system. The main symptoms of ADA deficiency are pneumonia, chronic diarrhea, and widespread skin rashes. The mechanism by which dATP functions as an immunotoxin is as follows: a buildup of dATP in cells inhibits ribonucleotide reductase and prevents DNA synthesis, so cells are unable to divide. Since developing T cells and B cells are some of the most mitotically active cells, they are unable to divide and propagate to respond to immune challenges.

Structure

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


  Mrv1652305271900082D          

 30 32  0  0  1  0            999 V2000
    2.5742    0.4423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8105    0.1935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8574    1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389    0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859   -0.8431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    0.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -0.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177    1.2680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6853    0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0737   -1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769    0.2281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7325   -0.5528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7786   -0.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417    0.7014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3075    0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -1.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260   -0.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552   -0.0725    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5811   -0.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587   -0.8984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587    0.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068   -0.0691    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2326   -0.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102   -0.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102    0.7567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0618   -0.0656    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0653   -0.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8877   -0.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0653    0.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  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
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  1  0  0  0
 13 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
  5  9  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
M  END

HMDB0001532
     RDKit          3D
Deoxyadenosine triphosphate
 46 48  0  0  0  0  0  0  0  0999 V2000
   -7.3030    2.9103    0.8548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2052    2.2579    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9815    2.3721   -1.0944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    1.7618   -1.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820    0.9974   -1.0190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2590    0.8480    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3244    1.4759    0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2343    1.1436    2.2273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1682    0.3439    2.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689    0.1636    1.2152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933   -0.6345    1.0100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5049   -1.5771   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340   -1.9292   -0.3965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7318   -3.1958    0.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3275   -0.8908    0.4478 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8993   -0.3496   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7758   -1.4274   -0.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1957   -0.9774   -1.1873 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.9396    0.1524   -2.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477   -2.2952   -2.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786   -0.4259   -0.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8458   -1.0221   -0.2988 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.8259   -2.3592   -0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138   -1.0881    1.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160    0.1282   -1.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7726    1.5388   -0.2710 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.3981    2.6439   -1.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.3281    1.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633    1.9241    0.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    0.1261    0.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3050    3.1258    1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1428    3.1914    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8195    1.8950   -2.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8220   -0.1008    3.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1260   -1.2116    1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390   -1.0986   -1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0036   -2.5240    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941   -1.8258   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621   -3.8300   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -1.2836    1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370    0.3920    0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315    0.1373   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   -3.1314   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8564   -2.0014    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1045    1.4849    1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1069    2.8372    0.4400 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 15 30  1  0
  7  2  1  0
 30 11  1  0
 10  6  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  9 34  1  0
 11 35  1  1
 12 36  1  0
 12 37  1  0
 13 38  1  6
 14 39  1  0
 15 40  1  1
 16 41  1  0
 16 42  1  0
 20 43  1  0
 24 44  1  0
 28 45  1  0
 29 46  1  0
M  END


  Mrv1652305271900082D          

 30 32  0  0  1  0            999 V2000
    2.5742    0.4423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8105    0.1935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8574    1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389    0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859   -0.8431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    0.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -0.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177    1.2680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6853    0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0737   -1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769    0.2281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7325   -0.5528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7786   -0.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417    0.7014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3075    0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -1.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260   -0.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552   -0.0725    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5811   -0.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587   -0.8984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587    0.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068   -0.0691    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2326   -0.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102   -0.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102    0.7567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0618   -0.0656    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0653   -0.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8877   -0.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0653    0.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  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
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  1  0  0  0
 13 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
  5  9  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047931

> <DATABASE_NAME>
MIME

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
SUYVUBYJARFZHO-RRKCRQDMSA-N

> <FORMULA>
C10H16N5O12P3

> <MOLECULAR_WEIGHT>
491.1816

> <EXACT_MASS>
491.000830537

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.05574342232156

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-4.910784043786679

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.5152845517576545

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8954169891075989

> <JCHEM_PKA_STRONGEST_BASIC>
4.030117344716746

> <JCHEM_POLAR_SURFACE_AREA>
258.9

> <JCHEM_REFRACTIVITY>
94.30359999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dATP

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001532
     RDKit          3D
Deoxyadenosine triphosphate
 46 48  0  0  0  0  0  0  0  0999 V2000
   -7.3030    2.9103    0.8548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2052    2.2579    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9815    2.3721   -1.0944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    1.7618   -1.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820    0.9974   -1.0190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2590    0.8480    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3244    1.4759    0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2343    1.1436    2.2273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1682    0.3439    2.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689    0.1636    1.2152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933   -0.6345    1.0100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5049   -1.5771   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340   -1.9292   -0.3965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7318   -3.1958    0.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3275   -0.8908    0.4478 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8993   -0.3496   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7758   -1.4274   -0.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1957   -0.9774   -1.1873 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.9396    0.1524   -2.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477   -2.2952   -2.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786   -0.4259   -0.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8458   -1.0221   -0.2988 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.8259   -2.3592   -0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138   -1.0881    1.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160    0.1282   -1.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7726    1.5388   -0.2710 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.3981    2.6439   -1.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.3281    1.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633    1.9241    0.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    0.1261    0.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3050    3.1258    1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1428    3.1914    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8195    1.8950   -2.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8220   -0.1008    3.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1260   -1.2116    1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390   -1.0986   -1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0036   -2.5240    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941   -1.8258   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621   -3.8300   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -1.2836    1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370    0.3920    0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315    0.1373   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   -3.1314   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8564   -2.0014    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1045    1.4849    1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1069    2.8372    0.4400 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 15 30  1  0
  7  2  1  0
 30 11  1  0
 10  6  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  9 34  1  0
 11 35  1  1
 12 36  1  0
 12 37  1  0
 13 38  1  6
 14 39  1  0
 15 40  1  1
 16 41  1  0
 16 42  1  0
 20 43  1  0
 24 44  1  0
 28 45  1  0
 29 46  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  N   UNK     0       4.805   0.826   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       5.985   0.006   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.380   0.361   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.334   2.373   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.353   1.013   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.134  -1.574   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       2.115   1.303   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.896  -1.032   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       6.940   2.367   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       8.746   0.393   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.604  -2.225   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.890   0.426   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.367  -1.032   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       8.920  -1.251   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       9.971   1.309   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -0.574   0.903   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.871  -2.490   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.729  -0.135   0.000  0.00  0.00           O+0
HETATM   19  P   UNK     0      -3.276  -0.135   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0      -4.818  -0.135   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -3.283  -1.677   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.283   1.406   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0      -6.359  -0.129   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0      -7.901  -0.129   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.366  -1.670   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.366   1.413   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0      -9.449  -0.122   0.000  0.00  0.00           P+0
HETATM   28  O   UNK     0      -9.455  -1.664   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -10.990  -0.110   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -9.455   1.425   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    9                                                  
CONECT    6    2   11                                                       
CONECT    7    3   12                                                       
CONECT    8    3   13                                                       
CONECT    9    4    5                                                       
CONECT   10    5   14   15                                                  
CONECT   11    6   14                                                       
CONECT   12    7   16   13                                                  
CONECT   13    8   17   12                                                  
CONECT   14   10   11                                                       
CONECT   15   10                                                            
CONECT   16   12   18                                                       
CONECT   17   13                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19   23                                                       
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23   20   24   25   26                                             
CONECT   24   23   27                                                       
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   24   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0001532
HETATM    1  N1  UNL     1      -7.303   2.910   0.855  1.00  0.00           N  
HETATM    2  C1  UNL     1      -6.205   2.258   0.218  1.00  0.00           C  
HETATM    3  N2  UNL     1      -5.982   2.372  -1.094  1.00  0.00           N  
HETATM    4  C2  UNL     1      -4.950   1.762  -1.705  1.00  0.00           C  
HETATM    5  N3  UNL     1      -4.082   0.997  -1.019  1.00  0.00           N  
HETATM    6  C3  UNL     1      -4.259   0.848   0.303  1.00  0.00           C  
HETATM    7  C4  UNL     1      -5.324   1.476   0.945  1.00  0.00           C  
HETATM    8  N4  UNL     1      -5.234   1.144   2.227  1.00  0.00           N  
HETATM    9  C5  UNL     1      -4.168   0.344   2.405  1.00  0.00           C  
HETATM   10  N5  UNL     1      -3.569   0.164   1.215  1.00  0.00           N  
HETATM   11  C6  UNL     1      -2.393  -0.635   1.010  1.00  0.00           C  
HETATM   12  C7  UNL     1      -2.505  -1.577  -0.161  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.034  -1.929  -0.397  1.00  0.00           C  
HETATM   14  O1  UNL     1      -0.732  -3.196   0.095  1.00  0.00           O  
HETATM   15  C9  UNL     1      -0.328  -0.891   0.448  1.00  0.00           C  
HETATM   16  C10 UNL     1       0.899  -0.350  -0.254  1.00  0.00           C  
HETATM   17  O2  UNL     1       1.776  -1.427  -0.416  1.00  0.00           O  
HETATM   18  P1  UNL     1       3.196  -0.977  -1.187  1.00  0.00           P  
HETATM   19  O3  UNL     1       2.940   0.152  -2.169  1.00  0.00           O  
HETATM   20  O4  UNL     1       3.848  -2.295  -2.037  1.00  0.00           O  
HETATM   21  O5  UNL     1       4.279  -0.426  -0.028  1.00  0.00           O  
HETATM   22  P2  UNL     1       5.846  -1.022  -0.299  1.00  0.00           P  
HETATM   23  O6  UNL     1       5.826  -2.359  -0.959  1.00  0.00           O  
HETATM   24  O7  UNL     1       6.614  -1.088   1.219  1.00  0.00           O  
HETATM   25  O8  UNL     1       6.716   0.128  -1.215  1.00  0.00           O  
HETATM   26  P3  UNL     1       6.773   1.539  -0.271  1.00  0.00           P  
HETATM   27  O9  UNL     1       7.398   2.644  -1.091  1.00  0.00           O  
HETATM   28  O10 UNL     1       7.700   1.328   1.115  1.00  0.00           O  
HETATM   29  O11 UNL     1       5.163   1.924   0.116  1.00  0.00           O  
HETATM   30  O12 UNL     1      -1.277   0.126   0.657  1.00  0.00           O  
HETATM   31  H1  UNL     1      -7.305   3.126   1.873  1.00  0.00           H  
HETATM   32  H2  UNL     1      -8.143   3.191   0.307  1.00  0.00           H  
HETATM   33  H3  UNL     1      -4.820   1.895  -2.790  1.00  0.00           H  
HETATM   34  H4  UNL     1      -3.822  -0.101   3.347  1.00  0.00           H  
HETATM   35  H5  UNL     1      -2.126  -1.212   1.907  1.00  0.00           H  
HETATM   36  H6  UNL     1      -2.939  -1.099  -1.045  1.00  0.00           H  
HETATM   37  H7  UNL     1      -3.004  -2.524   0.097  1.00  0.00           H  
HETATM   38  H8  UNL     1      -0.794  -1.826  -1.483  1.00  0.00           H  
HETATM   39  H9  UNL     1      -1.362  -3.830  -0.329  1.00  0.00           H  
HETATM   40  H10 UNL     1      -0.087  -1.284   1.454  1.00  0.00           H  
HETATM   41  H11 UNL     1       1.437   0.392   0.368  1.00  0.00           H  
HETATM   42  H12 UNL     1       0.632   0.137  -1.202  1.00  0.00           H  
HETATM   43  H13 UNL     1       3.637  -3.131  -1.528  1.00  0.00           H  
HETATM   44  H14 UNL     1       6.856  -2.001   1.474  1.00  0.00           H  
HETATM   45  H15 UNL     1       7.105   1.485   1.894  1.00  0.00           H  
HETATM   46  H16 UNL     1       5.107   2.837   0.440  1.00  0.00           H  
CONECT    1    2   31   32
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   33
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   34
CONECT   10   11
CONECT   11   12   30   35
CONECT   12   13   36   37
CONECT   13   14   15   38
CONECT   14   39
CONECT   15   16   30   40
CONECT   16   17   41   42
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   20   43
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   44
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   28   45
CONECT   29   46
END

HMDB0001532
     RDKit          3D
Deoxyadenosine triphosphate
 46 48  0  0  0  0  0  0  0  0999 V2000
   -7.3030    2.9103    0.8548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2052    2.2579    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9815    2.3721   -1.0944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    1.7618   -1.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820    0.9974   -1.0190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2590    0.8480    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3244    1.4759    0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2343    1.1436    2.2273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1682    0.3439    2.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689    0.1636    1.2152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933   -0.6345    1.0100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5049   -1.5771   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340   -1.9292   -0.3965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7318   -3.1958    0.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3275   -0.8908    0.4478 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8993   -0.3496   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7758   -1.4274   -0.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1957   -0.9774   -1.1873 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.9396    0.1524   -2.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477   -2.2952   -2.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786   -0.4259   -0.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8458   -1.0221   -0.2988 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.8259   -2.3592   -0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138   -1.0881    1.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160    0.1282   -1.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7726    1.5388   -0.2710 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.3981    2.6439   -1.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.3281    1.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633    1.9241    0.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    0.1261    0.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3050    3.1258    1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1428    3.1914    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8195    1.8950   -2.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8220   -0.1008    3.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1260   -1.2116    1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390   -1.0986   -1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0036   -2.5240    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941   -1.8258   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621   -3.8300   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -1.2836    1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370    0.3920    0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315    0.1373   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   -3.1314   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8564   -2.0014    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1045    1.4849    1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1069    2.8372    0.4400 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 15 30  1  0
  7  2  1  0
 30 11  1  0
 10  6  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  9 34  1  0
 11 35  1  1
 12 36  1  0
 12 37  1  0
 13 38  1  6
 14 39  1  0
 15 40  1  1
 16 41  1  0
 16 42  1  0
 20 43  1  0
 24 44  1  0
 28 45  1  0
 29 46  1  0
M  END

Synonyms

Value	Source
2'-Deoxyadenosine 5'-triphosphate	ChEBI
Deoxyadenosine 5'-triphosphate	ChEBI
2'-Deoxyadenosine 5'-triphosphoric acid	Generator
Deoxyadenosine 5'-triphosphoric acid	Generator
Deoxyadenosine triphosphoric acid	Generator
2'-Deoxy-5'-ATP	HMDB
2'-Deoxy-ATP	HMDB
2'-Deoxyadenosine triphosphate	HMDB
dATP	HMDB
Deoxy-ATP	HMDB
Deoxyadenosine-triphosphate	HMDB
2'-Deoxyadenosine triphosphate, 14C-labeled	HMDB
2'-Deoxyadenosine triphosphate, monomagnesium salt	HMDB
2'-Deoxyadenosine triphosphate, trisodium salt	HMDB
2'-Deoxyadenosine triphosphate, p'-(32)p-labeled	HMDB
dATP CPD	HMDB

Molecular Formula

C₁₀H₁₆N₅O₁₂P₃

Average Mass

491.1816

Monoisotopic Mass

491.000830537

IUPAC Name

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

Traditional Name

dATP

CAS Registry Number

1927-31-7

SMILES

NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1

InChI Identifier

InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1

InChI Key

SUYVUBYJARFZHO-RRKCRQDMSA-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
6-aminopurine
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Imidolactam
Alkyl phosphate
Azole
Imidazole
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Azacycle
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

2'-deoxyadenosine 5'-phosphate (CHEBI:16284 )
purine 2'-deoxyribonucleoside 5'-triphosphate (CHEBI:16284 )
Deoxyribonucleotides (C00131 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.83 g/L	ALOGPS
logP	-0.66	ALOGPS
logP	-4.9	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	0.9	ChemAxon
pKa (Strongest Basic)	4.03	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	258.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	94.3 m³·mol⁻¹	ChemAxon
Polarizability	38.06 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	splash10-002e-9843300000-a8d959008963a6e8a26c	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-007p-9218120000-4918f13056a529d12752	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-1914800000-a1027d5e4feaa6e70b54	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0100900000-53e4238ba311a2bd32bf	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-5910000000-b8a47704262fccc007c0	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-000f-0800900000-fa3d4e7a131ac1b4c8e7	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-000i-1900000000-91f17c669f5b4e231613	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-000i-2900000000-66cc97431dd4c6ef5edb	2012-07-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0220900000-5fd893f07f0f264099fd	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003r-5950100000-3901292643e421d47188	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9200000000-c3a099b6927fdfbe3098	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000900000-be4507fb31a2c98dc9ed	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0570-7900600000-3df5f7dd826575e2717f	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-e1f5b79920ef4f1ff109	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0911200000-81436267b4eed8c39c3f	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-dad0a3294356131635d0	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1900000000-a1b841f4410b13c0280f	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000l-0900500000-1ef5399a134e840e1033	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-3a76b30592d0f0552de6	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001c-0921000000-b0230592c2387afe5f4d	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)		2012-12-04	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	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

Blood
Erythrocyte
Feces
Leukocyte
Urine

Tissue Locations

Erythrocyte
Leukocyte

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
MMDBp0191880	Glucokinase	Enzyme	P35557	Homo sapiens
MMDBp0191882	Hexokinase-3	Enzyme	P52790	Homo sapiens
MMDBp0191883	Hexokinase-2	Enzyme	P52789	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
MMDBp0193486	Apoptotic protease-activating factor 1	Enzyme	O14727	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
MMDBr0000221	Deoxyadenosine monophosphate	dADP	adenylate kinase 5	VMH	10215863
MMDBr0000589	Deoxyadenosine triphosphate	dCDP	cytidine monophosphate (UMP-CMP) kinase 1, cytosolic	VMH	10462544 11912132
MMDBr0000590	Deoxyadenosine triphosphate	dCDP	cytidine monophosphate (UMP-CMP) kinase 1, cytosolic	VMH	10462544 11912132
MMDBr0000606	Cytidine monophosphate	CDP	cytidine monophosphate (UMP-CMP) kinase 1, cytosolic	VMH	10462544 11912132
MMDBr0000607	Cytidine monophosphate	CDP	cytidine monophosphate (UMP-CMP) kinase 1, cytosolic	VMH	10462544 11912132
MMDBr0000659	Deoxyadenosine triphosphate	dADP	Not Available	VMH	30371894
MMDBr0002344	Deoxyadenosine triphosphate	Uridine 5'-diphosphate	Not Available	VMH	10462544 11912132
MMDBr0002345	Deoxyadenosine triphosphate	Uridine 5'-diphosphate	cytidine monophosphate (UMP-CMP) kinase 1, cytosolic	VMH	10462544 11912132
MMDBr0002500	Phosphoenolpyruvic acid	Deoxyadenosine triphosphate	Not Available	VMH; KEGG	30371894
MMDBr0002516	Deoxyadenosine triphosphate	Glucose 6-phosphate	glucokinase (hexokinase 4)	VMH; KEGG	30371894
MMDBr0002518	Deoxyadenosine triphosphate	Fructose 6-phosphate	hexokinase 1	VMH	16906315 7061426 7150652 8717435
MMDBr0002520	Deoxyadenosine triphosphate	Mannose 6-phosphate	hexokinase 1	VMH; KEGG	30371894
MMDBr0002522	Deoxyadenosine triphosphate	Glucosamine 6-phosphate	hexokinase 1	VMH; KEGG	30371894
MMDBr0003833	Deoxyadenosine triphosphate	dTDP	Not Available	VMH	8024690
MMDBr0003834	Deoxyadenosine triphosphate	dTDP	Not Available	VMH	8024690
MMDBr0003835	Deoxyadenosine triphosphate	Thymidine 5'-triphosphate	Not Available	VMH	3026468
MMDBr0003836	Deoxyadenosine triphosphate	Thymidine 5'-triphosphate	NME/NM23 nucleoside diphosphate kinase 4	VMH	3026468
MMDBr0003837	Deoxyadenosine triphosphate	Thymidine 5'-triphosphate	NME/NM23 nucleoside diphosphate kinase 1	VMH	3026468
MMDBr0007429	Deoxyadenosine triphosphate	Guanosine diphosphate	Not Available	VMH	30371894
MMDBr0007999	Cytidine	Cytidine monophosphate	Not Available	VMH	30371894
MMDBr0008006	Deoxyadenosine triphosphate	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
Adenosine deaminase deficiency		Association	Human Urine	HMDB	3436096

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	391	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	Proteobacteria	181	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	Metabolic reconstruction
Bacteria	Actinobacteria	129	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria	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	7	Human feces	Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction

Exposure Sources

Source Type	Species	Data Source	Reference
Animal	Chondrus crispus	FooDB	31437929
Animal	Laminaria	FooDB	31437929
Animal	Haliotis	FooDB	31437929
Animal	Strombidae	FooDB	31437929
Animal	Clupea harengus harengus	FooDB	31437929
Animal	Undaria pinnatifida	FooDB	31437929
Animal	Peprilus triacanthus	FooDB	31437929
Animal	Rhodophyta	FooDB	31437929
Animal	Myoxocephalus	FooDB	31437929
Animal	Eucheuma	FooDB	31437929
Animal	Saccharina japonica	FooDB	31437929
Animal	Spirulina	FooDB	31437929
Animal	Lota lota	FooDB	31437929
Animal	Porphyra umbilicalis	FooDB	31437929
Plant	Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	31437929
Plant	Valerianella locusta	FooDB	31437929
Plant	Myrica rubra	FooDB	31437929
Plant	Vaccinium angustifolium x vaccinium corymbosum	FooDB	31437929
Plant	Prunus dulcis	FooDB	31437929
Plant	Raphanus sativus	FooDB	31437929
Plant	Sisymbrium	FooDB	31437929
Plant	Vigna radiata	FooDB	31437929
Plant	Vanilla	FooDB	31437929
Plant	Borago officinalis	FooDB	31437929
Plant	Hyssopus officinalis	FooDB	31437929
Plant	Carya	FooDB	31437929
Plant	Beta vulgaris ssp. cicla	FooDB	31437929
Plant	Manihot esculenta	FooDB	31437929
Plant	Physalis philadelphica var. immaculata	FooDB	31437929
Plant	Scorzonera hispanica	FooDB	31437929
Plant	Angelica keiskei	FooDB	31437929
Plant	Musa x paradisiaca	FooDB	31437929
Plant	Vigna unguiculata ssp. sesquipedalis	FooDB	31437929
Plant	Rubus idaeus	FooDB	31437929
Plant	Ipomoea aquatica	FooDB	31437929
Plant	Cuminum cyminum	FooDB	31437929
Plant	Arachis hypogaea	FooDB	31437929
Plant	Rubus spectabilis	FooDB	31437929
Plant	Pyrus communis	FooDB	31437929
Plant	Fragaria x ananassa	FooDB	31437929
Plant	Allium sativum	FooDB	31437929
Plant	Solanum lycopersicum	FooDB	31437929
Plant	Sinapis alba	FooDB	31437929
Plant	Mentha spicata	FooDB	31437929
Plant	Cantharellus cibarius	FooDB	31437929
Plant	Apium graveolens var. secalinum	FooDB	31437929
Plant	Zingiber officinale	FooDB	31437929
Plant	Brassica ruvo	FooDB	31437929
Plant	Moringa oleifera	FooDB	31437929
Plant	Abelmoschus esculentus	FooDB	31437929
Plant	Morus nigra	FooDB	31437929
Plant	Helianthus annuus	FooDB	31437929
Plant	Vigna angularis	FooDB	31437929
Plant	Pinus edulis	FooDB	31437929
Plant	Passiflora edulis	FooDB	31437929
Plant	Ribes nigrum	FooDB	31437929
Plant	Pisum sativum	FooDB	31437929
Plant	Opuntia macrorhiza	FooDB	31437929
Plant	Petroselinum crispum	FooDB	31437929
Plant	Sambucus nigra	FooDB	31437929
Plant	Cucurbita pepo var. clypeata	FooDB	31437929
Plant	Manilkara zapota	FooDB	31437929
Plant	Laurus nobilis	FooDB	31437929
Plant	Corylus	FooDB	31437929
Plant	Malus	FooDB	31437929
Plant	Mangifera indica	FooDB	31437929
Plant	Juglans	FooDB	31437929
Plant	Allium cepa	FooDB	31437929
Plant	Illicium verum	FooDB	31437929
Plant	Chamaemelum nobile	FooDB	31437929
Plant		FooDB	31437929
Plant	Melissa officinalis	FooDB	31437929
Plant	Vaccinium corymbosum	FooDB	31437929
Plant	Auricularia auricula-judae	FooDB	31437929
Plant	Attalea speciosa	FooDB	31437929
Plant	Hippophae rhamnoides	FooDB	31437929
Plant	Spinacia oleracea	FooDB	31437929
Plant	Juglans ailanthifolia	FooDB	31437929
Plant	Thymus vulgaris	FooDB	31437929
Plant	Carica papaya	FooDB	31437929
Plant	Polygonum alpinum	FooDB	31437929
Plant	Actinidia chinensis	FooDB	31437929
Plant	Brassica juncea	FooDB	31437929
Plant		FooDB	31437929
Plant	Pimenta dioica	FooDB	31437929
Plant	Pediomelum esculentum	FooDB	31437929
Plant	Auricularia polytricha	FooDB	31437929
Plant	Camellia oleifera	FooDB	31437929
Plant	Chrysanthemum coronarium	FooDB	31437929
Plant	Eleocharis dulcis	FooDB	31437929
Plant	Medicago sativa	FooDB	31437929
Plant	Vigna mungo	FooDB	31437929
Plant	Hibiscus sabdariffa	FooDB	31437929
Plant	Rubus arcticus	FooDB	31437929
Plant	Foeniculum vulgare	FooDB	31437929
Plant	Origanum majorana	FooDB	31437929
Plant	Agaricus bisporus	FooDB	31437929
Plant	Armoracia rusticana	FooDB	31437929
Plant	Prunus persica	FooDB	31437929
Plant	Brassica oleracea var. gongylodes	FooDB	31437929
Plant	Cajanus cajan	FooDB	31437929
Plant	Phoenix dactylifera	FooDB	31437929
Plant	Rumex articus	FooDB	31437929
Plant	Brassica oleracea var. gemmifera	FooDB	31437929
Plant	Vaccinium macrocarpon	FooDB	31437929
Plant	Benincasa hispida	FooDB	31437929
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929
Plant	Canarium ovatum	FooDB	31437929
Plant	Ribes aureum var. villosum	FooDB	31437929
Plant	Rosmarinus officinalis	FooDB	31437929
Plant	Prunus cerasus	FooDB	31437929
Plant	Arctium lappa	FooDB	31437929
Plant		FooDB	31437929
Plant	Juglans cinerea	FooDB	31437929
Plant	Citrus x paradisi	FooDB	31437929
Plant	Ficus carica	FooDB	31437929
Plant	Artocarpus altilis	FooDB	31437929
Plant	Eruca vesicaria ssp. sativa	FooDB	31437929
Plant	Beta vulgaris var. rubra	FooDB	31437929
Plant	Cynara scolymus	FooDB	31437929
Plant	Psidium cattleianum	FooDB	31437929
Plant	Vigna unguiculata	FooDB	31437929
Plant	Lentinus edodes	FooDB	31437929
Plant	Cyathea	FooDB	31437929
Plant	Metroxylon sagu	FooDB	31437929
Plant	Vitis rotundifolia	FooDB	31437929
Plant	Brosimum alicastrum	FooDB	31437929
Plant	Lepidium sativum	FooDB	31437929
Plant	Castanea mollissima	FooDB	31437929
Plant	Morus	FooDB	31437929
Plant	Helianthus tuberosus	FooDB	31437929
Plant	Grifola frondosa	FooDB	31437929
Plant	Phytolacca americana	FooDB	31437929
Plant	Vitis labrusca	FooDB	31437929
Plant	Artemisia vulgaris	FooDB	31437929
Plant	Corylus avellana	FooDB	31437929
Plant	Tetragonia tetragonioides	FooDB	31437929
Plant	Juglans regia	FooDB	31437929
Plant	Cucumis metuliferus	FooDB	31437929
Plant	Nephelium lappaceum	FooDB	31437929
Plant	Myrica	FooDB	31437929
Plant	Castanea crenata	FooDB	31437929
Plant	Litchi chinensis	FooDB	31437929
Plant	Vaccinium angustifolium	FooDB	31437929
Plant		FooDB	31437929
Plant	Quercus	FooDB	31437929
Plant	Trigonella foenum-graecum	FooDB	31437929
Plant	Brassica oleracea var. sabauda	FooDB	31437929
Plant	Levisticum officinale	FooDB	31437929
Plant	Brassica napus	FooDB	31437929
Plant	Physalis	FooDB	31437929
Plant	Malpighia emarginata	FooDB	31437929
Plant	Citrus aurantiifolia	FooDB	31437929
Plant	Malus pumila	FooDB	31437929
Plant	Artemisia dracunculus	FooDB	31437929
Plant	Thelesperma	FooDB	31437929
Plant	Asparagus officinalis	FooDB	31437929
Plant	Lactuca sativa	FooDB	31437929
Plant	Pimpinella anisum	FooDB	31437929
Plant	Chamerion angustifolium	FooDB	31437929
Plant	Matricaria recutita	FooDB	31437929
Plant	Eragrostis tef	FooDB	31437929
Plant	Vaccinium elliottii	FooDB	31437929
Plant	Punica granatum	FooDB	31437929
Plant	Ziziphus zizyphus	FooDB	31437929
Plant	Pistacia vera	FooDB	31437929
Plant	Dimocarpus longan	FooDB	31437929
Plant	Salvia hispanica	FooDB	31437929
Plant	Vitellaria paradoxa	FooDB	31437929
Plant	Pangium edule	FooDB	31437929
Plant	Cynara cardunculus	FooDB	31437929
Plant	Allium	FooDB	31437929
Plant	Gossypium	FooDB	31437929
Plant	Brassica oleracea var. viridis	FooDB	31437929
Plant	Agave	FooDB	31437929
Plant	Cucumis sativus	FooDB	31437929
Plant	Diospyros	FooDB	31437929
Plant	Hedysarum alpinum	FooDB	31437929
Plant	Vigna aconitifolia	FooDB	31437929
Plant	Amaranthus	FooDB	31437929
Plant	Apium graveolens var. dulce	FooDB	31437929
Plant	Beta vulgaris	FooDB	31437929
Plant	Mammea americana	FooDB	31437929
Plant	Annona squamosa	FooDB	31437929
Plant	Brassica alboglabra	FooDB	31437929
Plant	Vitis	FooDB	31437929
Plant	Carya illinoinensis	FooDB	31437929
Plant	Xanthosoma sagittifolium	FooDB	31437929
Plant	Basella alba	FooDB	31437929
Plant	Citrus latifolia	FooDB	31437929
Plant	Cinnamomum aromaticum	FooDB	31437929
Plant	Capsicum baccatum var. baccatum	FooDB	31437929
Plant	Ribes rubrum	FooDB	31437929
Plant	Solanum lycopersicum var. cerasiforme	FooDB	31437929
Plant	Byrsonima crassifolia	FooDB	31437929
Plant	Mentha arvensis	FooDB	31437929
Plant	Brassica rapa var. chinensis	FooDB	31437929
Plant	Portulaca oleracea	FooDB	31437929
Plant	Capsicum pubescens	FooDB	31437929
Plant	Pastinaca sativa	FooDB	31437929
Plant	Crateva religiosa	FooDB	31437929
Plant		FooDB	31437929
Plant	Ipomoea batatas	FooDB	31437929
Plant	Vitis aestivalis	FooDB	31437929
Plant	Cucurbita maxima	FooDB	31437929
Plant	Eugenia javanica	FooDB	31437929
Plant	Chenopodium album	FooDB	31437929
Plant	Brassica oleracea	FooDB	31437929
Plant	Psophocarpus tetragonolobus	FooDB	31437929
Plant	Vaccinium stamineum	FooDB	31437929
Plant	Allium ampeloprasum	FooDB	31437929
Plant	Sechium edule	FooDB	31437929
Plant	Lactuca sativa l. var. longifolia	FooDB	31437929
Plant	Grataegosorbus mitschurinii	FooDB	31437929
Plant	Diospyros virginiana	FooDB	31437929
Plant	Ananas comosus	FooDB	31437929
Plant	Origanum x majoricum	FooDB	31437929
Plant	Rubus x loganobaccus	FooDB	31437929
Plant	Taraxacum officinale	FooDB	31437929
Plant	Rubus chamaemorus	FooDB	31437929
Plant	Tragopogon porrifolius	FooDB	31437929
Plant	Elettaria cardamomum	FooDB	31437929
Plant	Curcuma longa	FooDB	31437929
Plant	Persea americana	FooDB	31437929
Plant	Rumex	FooDB	31437929
Plant	Allium ascalonicum	FooDB	31437929
Plant	Eugenia uniflora	FooDB	31437929
Plant	Citrullus lanatus var. fistulosus	FooDB	31437929
Plant	Amelanchier alnifolia	FooDB	31437929
Plant	Cinnamomum verum	FooDB	31437929
Plant	Chenopodium quinoa	FooDB	31437929
Plant	Annona reticulata	FooDB	31437929
Plant	Cichorium intybus	FooDB	31437929
Plant	Brassica oleracea var. botrytis	FooDB	31437929
Plant	Glycine max	FooDB	31437929
Plant	Cucumis melo	FooDB	31437929
Plant	Sesbania bispinosa	FooDB	31437929
Plant	Juglans nigra	FooDB	31437929
Plant	Ocimum basilicum	FooDB	31437929
Plant	Ribes x nidigrolaria	FooDB	31437929
Plant	Garcinia mangostana	FooDB	31437929
Plant	Allium tuberosum	FooDB	31437929
Plant	Corchorus olitorius	FooDB	31437929
Plant	Dioscorea pentaphylla	FooDB	31437929
Plant	Mentha x piperita	FooDB	31437929
Plant	Lathyrus sativus	FooDB	31437929
Plant	Petasites japonicus	FooDB	31437929
Plant	Citrus limon	FooDB	31437929
Plant	Gaylussacia baccata	FooDB	31437929
Plant	Prunus tomentosa	FooDB	31437929
Plant	Tilia	FooDB	31437929
Plant	Maranta arundinacea	FooDB	31437929
Plant	Capsicum annuum var. annuum	FooDB	31437929
Plant	Macadamia	FooDB	31437929
Plant	Matteuccia struthiopteris	FooDB	31437929
Plant	Cucurbita moschata	FooDB	31437929
Plant	Sesamum orientale	FooDB	31437929
Plant	Citrus sinensis	FooDB	31437929
Plant	Apium graveolens var. rapaceum	FooDB	31437929
Plant	Papaver	FooDB	31437929
Plant	Vaccinium myrtilloides	FooDB	31437929
Plant	Rosa	FooDB	31437929
Plant	Brassica oleracea var. conica	FooDB	31437929
Plant	Nelumbo	FooDB	31437929
Plant	Annona cherimola	FooDB	31437929
Plant	Brassica rapa var. pekinensis	FooDB	31437929
Plant	Brassica rapa	FooDB	31437929
Plant	Lippia graveolens	FooDB	31437929
Plant	Prunus	FooDB	31437929
Plant	Capparis spinosa	FooDB	31437929
Plant	Citrullus lanatus	FooDB	31437929
Plant	Lens culinaris	FooDB	31437929
Plant	Vaccinium deliciosum	FooDB	31437929
Plant	Prunus armeniaca	FooDB	31437929
Plant	Phaseolus lunatus	FooDB	31437929
Plant	Linum usitatissimum	FooDB	31437929
Plant	Musa acuminata	FooDB	31437929
Plant	Artocarpus heterophyllus	FooDB	31437929
Plant	Citrus reticulata	FooDB	31437929
Plant	Prunus virginiana	FooDB	31437929
Plant	Prunus domestica	FooDB	31437929
Plant	Anethum graveolens	FooDB	31437929
Plant	Carum carvi	FooDB	31437929
Plant	Macadamia tetraphylla	FooDB	31437929
Plant	Vigna unguiculata ssp. unguiculata	FooDB	31437929
Plant	Allium schoenoprasum	FooDB	31437929
Plant	Phyllostachys edulis	FooDB	31437929
Plant	Camellia sinensis	FooDB	31437929
Plant	Lagenaria siceraria	FooDB	31437929
Plant	Brassica rapa var. rapa	FooDB	31437929
Plant	Averrhoa carambola	FooDB	31437929
Plant	Satureja hortensis	FooDB	31437929
Plant	Carissa macrocarpa	FooDB	31437929
Plant	Coriandrum sativum	FooDB	31437929
Plant	Sorbus aucuparia	FooDB	31437929
Plant	Bertholletia excelsa	FooDB	31437929
Plant	Nelumbo nucifera	FooDB	31437929
Plant	Cymbopogon citratus	FooDB	31437929
Plant	Solanum lycopersicum var. lycopersicum	FooDB	31437929
Plant	Brassica oleracea var. costata	FooDB	31437929
Plant	Ceratonia siliqua	FooDB	31437929
Plant	Panax	FooDB	31437929
Plant	Anacardium occidentale	FooDB	31437929
Plant	Carthamus tinctorius	FooDB	31437929
Plant	Rubus occidentalis	FooDB	31437929
Plant	Luffa aegyptiaca	FooDB	31437929
Plant	Cicer arietinum	FooDB	31437929
Plant	Vigna umbellata	FooDB	31437929
Plant	Allium fistulosum	FooDB	31437929
Plant	Capsicum	FooDB	31437929
Plant	Vaccinium alaskaense	FooDB	31437929
Plant	Eriobotrya japonica	FooDB	31437929
Plant	Lupinus	FooDB	31437929
Plant	Phaseolus vulgaris	FooDB	31437929
Plant	Tilia cordata	FooDB	31437929
Plant	Prunus persica var. nucipersica	FooDB	31437929
Plant	Daucus carota ssp. sativus	FooDB	31437929
Plant	Vaccinium myrtillus	FooDB	31437929
Plant	Durio zibethinus	FooDB	31437929
Plant	Oenothera biennis	FooDB	31437929
Plant	Syzygium aromaticum	FooDB	31437929
Plant	Brassica napus var. pabularia	FooDB	31437929
Plant	Theobroma cacao	FooDB	31437929
Plant	Diospyros kaki	FooDB	31437929
Plant	Ribes glandulosum	FooDB	31437929
Plant	Vaccinium oxycoccos	FooDB	31437929
Plant	Virola surinamensis	FooDB	31437929
Plant	Verbena officinalis	FooDB	31437929
Plant	Rumex acetosa	FooDB	31437929
Plant	Brassica oleracea var. capitata	FooDB	31437929
Plant	Vicia faba	FooDB	31437929
Plant	Vaccinium parvifolium	FooDB	31437929
Plant	Vitis vinifera	FooDB	31437929
Plant	Pyrus pyrifolia	FooDB	31437929
Plant	Aloysia triphylla	FooDB	31437929
Plant	Capsicum annuum	FooDB	31437929
Plant	Ginkgo biloba	FooDB	31437929
Plant	Capsicum chinense	FooDB	31437929
Plant	Theobroma grandiflorum	FooDB	31437929
Plant	Vaccinium reticulatum	FooDB	31437929
Plant	Solanum quitoense	FooDB	31437929
Plant	Satureja montana	FooDB	31437929
Plant	Vigna unguiculata ssp. cylindrica	FooDB	31437929
Plant	Flammulina velutipes	FooDB	31437929
Plant	Prunus avium	FooDB	31437929
Plant	Citrus japonica	FooDB	31437929
Plant		FooDB	31437929
Plant	Piper nigrum	FooDB	31437929
Plant	Perideridia oregana	FooDB	31437929
Plant	Origanum onites	FooDB	31437929
Plant	Origanum vulgare	FooDB	31437929
Plant	Vaccinium arboreum	FooDB	31437929
Plant	Pouteria sapota	FooDB	31437929
Plant	Wasabia japonica	FooDB	31437929
Plant	Brassica oleracea var. italica	FooDB	31437929
Plant	Viburnum edule	FooDB	31437929
Plant	Dioscorea	FooDB	31437929
Plant	Momordica charantia	FooDB	31437929
Plant	Vaccinium uliginosum	FooDB	31437929
Plant	Solanum melongena	FooDB	31437929
Plant	Myristica fragrans	FooDB	31437929
Plant	Apium graveolens	FooDB	31437929
Plant	Castanea	FooDB	31437929
Plant	Rubus ursinus x idaeus	FooDB	31437929
Plant	Cirsium	FooDB	31437929
Plant	Raphanus sativus var. sativus	FooDB	31437929
Plant	Prunus persica var. persica	FooDB	31437929
Plant	Pleurotus ostreatus	FooDB	31437929
Plant	Opuntia	FooDB	31437929
Plant	Lupinus albus	FooDB	31437929
Plant	Anthriscus cerefolium	FooDB	31437929
Plant	Colocasia esculenta	FooDB	31437929
Plant	Nuphar lutea	FooDB	31437929
Plant	Pachyrhizus erosus	FooDB	31437929
Plant	Cichorium endivia	FooDB	31437929
Plant	Ribes uva-crispa	FooDB	31437929
Plant	Cinnamomum	FooDB	31437929
Plant	Elaeis	FooDB	31437929
Plant	Salvia officinalis	FooDB	31437929
Plant	Raphanus sativus var. niger	FooDB	31437929
Plant	Crocus sativus	FooDB	31437929
Plant	Photinia melanocarpa	FooDB	31437929
Plant	Feijoa sellowiana	FooDB	31437929
Plant	Dysphania ambrosioides	FooDB	31437929
Plant	Rheum rhabarbarum	FooDB	31437929
Plant	Vaccinium	FooDB	31437929
Plant	Citrus maxima	FooDB	31437929
Plant	Lablab purpureus	FooDB	31437929
Plant	Cydonia oblonga	FooDB	31437929
Plant	Cucurbita	FooDB	31437929
Plant	Castanea sativa	FooDB	31437929
Plant	Syzygium jambos	FooDB	31437929
Plant	Annona muricata	FooDB	31437929
Plant	Salix pulchra	FooDB	31437929
Plant	Fagus	FooDB	31437929
Plant	Tamarindus indica	FooDB	31437929
Plant	Vaccinium ovatum	FooDB	31437929
Plant	Opuntia cochenillifera	FooDB	31437929
Plant	Cocos nucifera	FooDB	31437929
Plant	Solanum tuberosum	FooDB	31437929
Plant	Psidium guajava	FooDB	31437929
Plant	Phaseolus coccineus	FooDB	31437929
Plant	Thymus pulegioides	FooDB	31437929
Plant	Mentha aquatica	FooDB	31437929
Plant	Mespilus germanica	FooDB	31437929
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929
Plant	Olea europaea	FooDB	31437929
Plant	Brassica rapa var. perviridis	FooDB	31437929
Plant	Mentha	FooDB	31437929
Plant	Pinus	FooDB	31437929
Plant	Salvia elegans	FooDB	31437929
Plant	Daucus carota	FooDB	31437929
Plant	Sagittaria latifolia	FooDB	31437929
Plant	Sambucus	FooDB	31437929
Plant	Syzygium cumini	FooDB	31437929
Plant	Vaccinium vitis-idaea	FooDB	31437929
Plant	Tilia tomentosa	FooDB	31437929
Plant	Empetrum nigrum	FooDB	31437929
Plant	Typha angustifolia	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified								HMDB
Human Urine	Detected and Quantified		0	210000	umol/mmol creatinine	Infant (0-1 year old)	Not Specified	Adenosine deaminase (ADA) deficiency	HMDB	3436096
Human Urine	Detected and Quantified	0			umol/mmol creatinine	Infant (0-1 year old)	Not Specified	Normal	HMDB	3436096
Human Erythrocyte	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	34986597
Human Leukocyte	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	34986597
Human Blood	Detected but not Quantified								HMDB

External Links

HMDB ID

HMDB0001532

DrugBank ID

DB03222

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022674

KNApSAcK ID

Not Available

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

Deoxyadenosine triphosphate

METLIN ID

6303

PubChem Compound

15993

PDB ID

Not Available

ChEBI ID

16284

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Donofrio J, Coleman MS, Hutton JJ, Daoud A, Lampkin B, Dyminski J: Overproduction of adenine deoxynucleosides and deoxynucletides in adenosine deaminase deficiency with severe combined immunodeficiency disease. J Clin Invest. 1978 Oct;62(4):884-7. doi: 10.1172/JCI109201. [PubMed:308954 ]
Chen SH, Ochs HD, Scott CR, Giblett ER, Tingle AJ: Adenosine deaminase deficiency: disappearance of adenine deoxynucleotides from a patient's erythrocytes after successful marrow transplantation. J Clin Invest. 1978 Dec;62(6):1386-9. doi: 10.1172/JCI109259. [PubMed:372236 ]
Simmonds HA, Sahota A, Potter CF, Perrett D, Hugh-Jones K, Watson JG: Purine metabolism in adenosine deaminase deficiency. Ciba Found Symp. 1978;(68):255-62. doi: 10.1002/9780470720516.ch16. [PubMed:387357 ]
Hoffbrand AV, Ganeshaguru K, Hooton JW, Tattersall MH: Effect of iron deficiency and desferrioxamine on DNA synthesis in human cells. Br J Haematol. 1976 Aug;33(4):517-26. doi: 10.1111/j.1365-2141.1976.tb03570.x. [PubMed:1009024 ]
Bory C, Boulieu R, Souillet G, Chantin C, Guibaud P, Hershfield MS: Effect of polyethylene glycol-modified adenosine deaminase (PEG-ADA) therapy in two ADA-deficient children: measurement of erythrocyte deoxyadenosine triphosphate as a useful tool. Adv Exp Med Biol. 1991;309A:173-6. doi: 10.1007/978-1-4899-2638-8_39. [PubMed:1789201 ]
Nespoli L, Porta F, Locatelli F, Aversa F, Carotti A, Lanfranchi A, Gibardi A, Marchesi ME, Abate L, Martelli MF, et al.: Successful lectin-separated bone marrow transplantation in adenosine deaminase deficiency-related severe immunodeficiency. Haematologica. 1990 Nov-Dec;75(6):546-50. [PubMed:2098297 ]
Bory C, Boulieu R, Souillet G, Chantin C, Rolland MO, Mathieu M, Hershfield M: Comparison of red cell transfusion and polyethylene glycol-modified adenosine deaminase therapy in an adenosine deaminase-deficient child: measurement of erythrocyte deoxyadenosine triphosphate as a useful tool. Pediatr Res. 1990 Aug;28(2):127-30. doi: 10.1203/00006450-199008000-00010. [PubMed:2395602 ]
Cowan MJ, Shannon KM, Wara DW, Ammann AJ: Rejection of bone marrow transplant and resistance of alloantigen reactive cells to in vivo deoxyadenosine in adenosine deaminase deficiency. Clin Immunol Immunopathol. 1988 Nov;49(2):242-50. doi: 10.1016/0090-1229(88)90114-6. [PubMed:2971490 ]
Dang-Vu AP, Olsen EA, Vollmer RT, Greenberg ML, Hershfield MS: Treatment of cutaneous T cell lymphoma with 2'-deoxycoformycin (pentostatin). J Am Acad Dermatol. 1988 Oct;19(4):692-8. doi: 10.1016/s0190-9622(88)70224-8. [PubMed:3263401 ]
Simmonds HA, Fairbanks LD, Morris GS, Webster DR, Harley EH: Altered erythrocyte nucleotide patterns are characteristic of inherited disorders of purine or pyrimidine metabolism. Clin Chim Acta. 1988 Feb 15;171(2-3):197-210. doi: 10.1016/0009-8981(88)90145-3. [PubMed:3370820 ]
Morgan G, Levinsky RJ, Hugh-Jones K, Fairbanks LD, Morris GS, Simmonds HA: Heterogeneity of biochemical, clinical and immunological parameters in severe combined immunodeficiency due to adenosine deaminase deficiency. Clin Exp Immunol. 1987 Dec;70(3):491-9. [PubMed:3436096 ]
Gruber HE, Cohen AH, Firestein GS, Redelman D, Bluestein HG: Deoxy-ATP accumulation in adenosine deaminase-inhibited human B and T lymphocytes. Adv Exp Med Biol. 1986;195 Pt A:503-7. doi: 10.1007/978-1-4684-5104-7_84. [PubMed:3487921 ]
Waddell D, Ullman B: Characterization of a cultured human T-cell line with genetically altered ribonucleotide reductase activity. Model for immunodeficiency. J Biol Chem. 1983 Apr 10;258(7):4226-31. [PubMed:6339493 ]
Goday A, Simmonds HA, Webster DR, Levinsky RJ, Watson AR, Hoffbrand AV: Importance of platelet-free preparations for evaluating lymphocyte nucleotide levels in inherited or acquired immunodeficiency syndromes. Clin Sci (Lond). 1983 Dec;65(6):635-43. doi: 10.1042/cs0650635. [PubMed:6414755 ]
Peters GJ, De Abreu RA, Oosterhof A, Veerkamp JH: Concentration of nucleotides and deoxynucleotides in peripheral and phytohemagglutinin-stimulated mammalian lymphocytes. Effects of adenosine and deoxyadenosine. Biochim Biophys Acta. 1983 Aug 23;759(1-2):7-15. doi: 10.1016/0304-4165(83)90182-4. [PubMed:6603870 ]
Schmalstieg FC, Mills GC, Tsuda H, Goldman AS: Severe combined immunodeficiency in a child with a healthy adenosine deaminase deficient mother. Pediatr Res. 1983 Dec;17(12):935-40. doi: 10.1203/00006450-198312000-00002. [PubMed:6606796 ]
Hirschhorn R, Roegner V, Rubinstein A, Papageorgiou P: Plasma deoxyadenosine, adenosine, and erythrocyte deoxyATP are elevated at birth in an adenosine deaminase-deficient child. J Clin Invest. 1980 Mar;65(3):768-71. doi: 10.1172/JCI109725. [PubMed:6965496 ]
Grever MR, Siaw MF, Jacob WF, Neidhart JA, Miser JS, Coleman MS, Hutton JJ, Balcerzak SP: The biochemical and clinical consequences of 2'-deoxycoformycin in refractory lymphoproliferative malignancy. Blood. 1981 Mar;57(3):406-17. [PubMed:6970050 ]
Simmonds HA, Webster DR, Perrett D, Reiter S, Levinsky RJ: Formation and degradation of deoxyadenosine nucleotides in inherited adenosine deaminase deficiency. Biosci Rep. 1982 May;2(5):303-14. doi: 10.1007/BF01115116. [PubMed:6980023 ]
Hirschhorn R, Roegner-Maniscalco V, Kuritsky L, Rosen FS: Bone marrow transplantation only partially restores purine metabolites to normal in adenosine deaminase-deficient patients. J Clin Invest. 1981 Dec;68(6):1387-93. doi: 10.1172/jci110389. [PubMed:7033281 ]
Zofall M, Bartholomew B: Two novel dATP analogs for DNA photoaffinity labeling. Nucleic Acids Res. 2000 Nov 1;28(21):4382-90. doi: 10.1093/nar/28.21.4382. [PubMed:11058139 ]

Showing metabocard for Deoxyadenosine triphosphate (MMDBc0047931)

MOL for #<Metabolite:0x00007f46cab60680>

3D MOL for #<Metabolite:0x00007f46cab60680>

3D SDF for #<Metabolite:0x00007f46cab60680>

3D-SDF for #<Metabolite:0x00007f46cab60680>

PDB for #<Metabolite:0x00007f46cab60680>

3D PDB for #<Metabolite:0x00007f46cab60680>

SMILES for #<Metabolite:0x00007f46cab60680>

INCHI for #<Metabolite:0x00007f46cab60680>

Structure for #<Metabolite:0x00007f46cab60680>

3D Structure for #<Metabolite:0x00007f46cab60680>