MiMeDB: Showing metabocard for Deoxyadenosine triphosphate (MMDBc0047931)

Microbial

Plant

Animal

Pharmaceutical

Xenobiotic

Record Information

Version

2.0

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 - 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
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
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, 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	splash10-000l-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

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-24	652.5
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	520.2
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (void)	2025-10-24	108.6
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	318.3
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	325.0
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	225.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	781.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	797.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	850.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	139.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	360.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	159.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	36.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	518.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	724.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	69.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	219.0
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	593.7
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	565.0

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Deoxyadenosine triphosphate_TMS_1	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O	standard non polar	2025-10-24	2024.58
Gas Chromatography	Deoxyadenosine triphosphate_TMS_2	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O)OP(=O)(O)OP(=O)(O)O	standard non polar	2025-10-24	2047.75
Gas Chromatography	Deoxyadenosine triphosphate_TMS_3	C[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O	standard non polar	2025-10-24	1564.93
Gas Chromatography	Deoxyadenosine triphosphate_TMS_4	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O	standard non polar	2025-10-24	2677.27
Gas Chromatography	Deoxyadenosine triphosphate_TMS_5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1	standard non polar	2025-10-24	1872.12
Gas Chromatography	Deoxyadenosine triphosphate_TMS_6	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O	standard non polar	2025-10-24	2622.24
Gas Chromatography	Deoxyadenosine triphosphate_TMS_7	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	standard non polar	2025-10-24	1014.58
Gas Chromatography	Deoxyadenosine triphosphate_TMS_8	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	standard non polar	2025-10-24	1588.89
Gas Chromatography	Deoxyadenosine triphosphate_TMS_9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1	standard non polar	2025-10-24	2532.63
Gas Chromatography	Deoxyadenosine triphosphate_TMS_10	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	standard non polar	2025-10-24	1812.42
Gas Chromatography	Deoxyadenosine triphosphate_TMS_11	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-24	2033.95
Gas Chromatography	Deoxyadenosine triphosphate_TMS_12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)O1	standard non polar	2025-10-24	2270.03
Gas Chromatography	Deoxyadenosine triphosphate_TMS_13	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O	standard non polar	2025-10-24	1167.35
Gas Chromatography	Deoxyadenosine triphosphate_TMS_14	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O1	standard non polar	2025-10-24	2023.84
Gas Chromatography	Deoxyadenosine triphosphate_TMS_15	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O	standard non polar	2025-10-24	816.327
Gas Chromatography	Deoxyadenosine triphosphate_TMS_16	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O1	standard non polar	2025-10-24	1889.47
Gas Chromatography	Deoxyadenosine triphosphate_TMS_17	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1)[Si](C)(C)C	standard non polar	2025-10-24	2597.7
Gas Chromatography	Deoxyadenosine triphosphate_TMS_18	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	standard non polar	2025-10-24	1720.3
Gas Chromatography	Deoxyadenosine triphosphate_TMS_19	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	standard non polar	2025-10-24	867.965
Gas Chromatography	Deoxyadenosine triphosphate_TMS_20	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)O1	standard non polar	2025-10-24	2670.52
Gas Chromatography	Deoxyadenosine triphosphate_TMS_21	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	standard non polar	2025-10-24	2573.06
Gas Chromatography	Deoxyadenosine triphosphate_TMS_22	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O1	standard non polar	2025-10-24	1559.49
Gas Chromatography	Deoxyadenosine triphosphate_TMS_23	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2559.16
Gas Chromatography	Deoxyadenosine triphosphate_TMS_24	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O1	standard non polar	2025-10-24	2173.06
Gas Chromatography	Deoxyadenosine triphosphate_TMS_25	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O	standard non polar	2025-10-24	2089.41
Gas Chromatography	Deoxyadenosine triphosphate_TMS_26	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-24	1795.94
Gas Chromatography	Deoxyadenosine triphosphate_TMS_27	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O1	standard non polar	2025-10-24	1905.24
Gas Chromatography	Deoxyadenosine triphosphate_TMS_28	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2758.42
Gas Chromatography	Deoxyadenosine triphosphate_TMS_29	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O1	standard non polar	2025-10-24	1708.57
Gas Chromatography	Deoxyadenosine triphosphate_TMS_30	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C[C@@H]1O)OP(=O)(O)OP(=O)(O)O	standard non polar	2025-10-24	2893.77
Gas Chromatography	Deoxyadenosine triphosphate_TMS_31	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O	standard non polar	2025-10-24	3164.69
Gas Chromatography	Deoxyadenosine triphosphate_TMS_32	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O1	standard non polar	2025-10-24	2528.69
Gas Chromatography	Deoxyadenosine triphosphate_TMS_33	C[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C[C@@H]1O	standard non polar	2025-10-24	1463.83
Gas Chromatography	Deoxyadenosine triphosphate_TMS_34	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	standard non polar	2025-10-24	1994.69
Gas Chromatography	Deoxyadenosine triphosphate_TMS_35	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C[C@@H]1O	standard non polar	2025-10-24	1689.73
Gas Chromatography	Deoxyadenosine triphosphate_TMS_36	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	standard non polar	2025-10-24	2528.35
Gas Chromatography	Deoxyadenosine triphosphate_TMS_37	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O1	standard non polar	2025-10-24	1665.5
Gas Chromatography	Deoxyadenosine triphosphate_TMS_38	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1531.25
Gas Chromatography	Deoxyadenosine triphosphate_TMS_39	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O1	standard non polar	2025-10-24	1194.29
Gas Chromatography	Deoxyadenosine triphosphate_TMS_40	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O	standard non polar	2025-10-24	3366.45
Gas Chromatography	Deoxyadenosine triphosphate_TMS_41	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2078.19
Gas Chromatography	Deoxyadenosine triphosphate_TMS_42	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O1	standard non polar	2025-10-24	1951.89
Gas Chromatography	Deoxyadenosine triphosphate_TMS_43	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	standard non polar	2025-10-24	1305.03
Gas Chromatography	Deoxyadenosine triphosphate_TMS_44	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	standard non polar	2025-10-24	2989.79
Gas Chromatography	Deoxyadenosine triphosphate_TMS_45	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	standard non polar	2025-10-24	2071.63
Gas Chromatography	Deoxyadenosine triphosphate_TMS_46	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2470.46
Gas Chromatography	Deoxyadenosine triphosphate_TMS_47	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O1	standard non polar	2025-10-24	2454.77
Gas Chromatography	Deoxyadenosine triphosphate_TMS_48	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C[C@@H]1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	standard non polar	2025-10-24	1936.66
Gas Chromatography	Deoxyadenosine triphosphate_TMS_49	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	standard non polar	2025-10-24	1763.33
Gas Chromatography	Deoxyadenosine triphosphate_TMS_50	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-24	2653.59
Gas Chromatography	Deoxyadenosine triphosphate_TMS_51	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	standard non polar	2025-10-24	2458.06
Gas Chromatography	Deoxyadenosine triphosphate_TMS_52	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C[C@@H]1O	standard non polar	2025-10-24	1401.76
Gas Chromatography	Deoxyadenosine triphosphate_TMS_53	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C[C@@H]1O	standard non polar	2025-10-24	1408.48
Gas Chromatography	Deoxyadenosine triphosphate_TMS_54	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1651.33
Gas Chromatography	Deoxyadenosine triphosphate_TMS_55	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O1	standard non polar	2025-10-24	1296.86
Gas Chromatography	Deoxyadenosine triphosphate_TMS_56	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	standard non polar	2025-10-24	2357.36
Gas Chromatography	Deoxyadenosine triphosphate_TMS_57	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	standard non polar	2025-10-24	2860.78
Gas Chromatography	Deoxyadenosine triphosphate_TMS_58	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	standard non polar	2025-10-24	2179.65
Gas Chromatography	Deoxyadenosine triphosphate_TMS_59	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	standard non polar	2025-10-24	2405.3
Gas Chromatography	Deoxyadenosine triphosphate_TMS_60	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	standard non polar	2025-10-24	1602.25
Gas Chromatography	Deoxyadenosine triphosphate_TMS_61	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2046.89
Gas Chromatography	Deoxyadenosine triphosphate_TMS_62	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	standard non polar	2025-10-24	1823.2
Gas Chromatography	Deoxyadenosine triphosphate_TMS_63	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-24	1562.06
Gas Chromatography	Deoxyadenosine triphosphate_TMS_64	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C[C@@H]1O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	2445.51
Gas Chromatography	Deoxyadenosine triphosphate_TMS_65	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C[C@@H]1O	standard non polar	2025-10-24	1823.29
Gas Chromatography	Deoxyadenosine triphosphate_TMS_1	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O	standard polar	2025-10-24	2126.82
Gas Chromatography	Deoxyadenosine triphosphate_TMS_2	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O)OP(=O)(O)OP(=O)(O)O	standard polar	2025-10-24	2029.66
Gas Chromatography	Deoxyadenosine triphosphate_TMS_3	C[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O	standard polar	2025-10-24	2039.4
Gas Chromatography	Deoxyadenosine triphosphate_TMS_4	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O	standard polar	2025-10-24	2138.26
Gas Chromatography	Deoxyadenosine triphosphate_TMS_5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1	standard polar	2025-10-24	2051.79
Gas Chromatography	Deoxyadenosine triphosphate_TMS_6	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O	standard polar	2025-10-24	1246.93
Gas Chromatography	Deoxyadenosine triphosphate_TMS_7	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	standard polar	2025-10-24	1740.57
Gas Chromatography	Deoxyadenosine triphosphate_TMS_8	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	standard polar	2025-10-24	1727.96
Gas Chromatography	Deoxyadenosine triphosphate_TMS_9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1	standard polar	2025-10-24	1362.72
Gas Chromatography	Deoxyadenosine triphosphate_TMS_10	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	standard polar	2025-10-24	2204.01
Gas Chromatography	Deoxyadenosine triphosphate_TMS_11	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-24	1182.91
Gas Chromatography	Deoxyadenosine triphosphate_TMS_12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)O1	standard polar	2025-10-24	2172.27
Gas Chromatography	Deoxyadenosine triphosphate_TMS_13	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O	standard polar	2025-10-24	1615.98
Gas Chromatography	Deoxyadenosine triphosphate_TMS_14	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O1	standard polar	2025-10-24	1748.31
Gas Chromatography	Deoxyadenosine triphosphate_TMS_15	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O	standard polar	2025-10-24	2151.29
Gas Chromatography	Deoxyadenosine triphosphate_TMS_16	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O1	standard polar	2025-10-24	3631.38
Gas Chromatography	Deoxyadenosine triphosphate_TMS_17	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1)[Si](C)(C)C	standard polar	2025-10-24	2724.55
Gas Chromatography	Deoxyadenosine triphosphate_TMS_18	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	standard polar	2025-10-24	2125.19
Gas Chromatography	Deoxyadenosine triphosphate_TMS_19	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	standard polar	2025-10-24	1786.8
Gas Chromatography	Deoxyadenosine triphosphate_TMS_20	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)O1	standard polar	2025-10-24	2186.1
Gas Chromatography	Deoxyadenosine triphosphate_TMS_21	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	standard polar	2025-10-24	1323.08
Gas Chromatography	Deoxyadenosine triphosphate_TMS_22	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O1	standard polar	2025-10-24	3118.79
Gas Chromatography	Deoxyadenosine triphosphate_TMS_23	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1792.7
Gas Chromatography	Deoxyadenosine triphosphate_TMS_24	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O1	standard polar	2025-10-24	1481.41
Gas Chromatography	Deoxyadenosine triphosphate_TMS_25	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O	standard polar	2025-10-24	1775.64
Gas Chromatography	Deoxyadenosine triphosphate_TMS_26	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-24	1788.55
Gas Chromatography	Deoxyadenosine triphosphate_TMS_27	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O1	standard polar	2025-10-24	3759.18
Gas Chromatography	Deoxyadenosine triphosphate_TMS_28	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1471.87
Gas Chromatography	Deoxyadenosine triphosphate_TMS_29	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O1	standard polar	2025-10-24	1668.57
Gas Chromatography	Deoxyadenosine triphosphate_TMS_30	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C[C@@H]1O)OP(=O)(O)OP(=O)(O)O	standard polar	2025-10-24	2104.54
Gas Chromatography	Deoxyadenosine triphosphate_TMS_31	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O	standard polar	2025-10-24	2506.53
Gas Chromatography	Deoxyadenosine triphosphate_TMS_32	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O1	standard polar	2025-10-24	1351.57
Gas Chromatography	Deoxyadenosine triphosphate_TMS_33	C[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C[C@@H]1O	standard polar	2025-10-24	2019.62
Gas Chromatography	Deoxyadenosine triphosphate_TMS_34	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	standard polar	2025-10-24	927.185
Gas Chromatography	Deoxyadenosine triphosphate_TMS_35	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C[C@@H]1O	standard polar	2025-10-24	2906.38
Gas Chromatography	Deoxyadenosine triphosphate_TMS_36	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	standard polar	2025-10-24	1199.0
Gas Chromatography	Deoxyadenosine triphosphate_TMS_37	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O1	standard polar	2025-10-24	3760.1
Gas Chromatography	Deoxyadenosine triphosphate_TMS_38	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1998.13
Gas Chromatography	Deoxyadenosine triphosphate_TMS_39	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O1	standard polar	2025-10-24	3229.25
Gas Chromatography	Deoxyadenosine triphosphate_TMS_40	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O	standard polar	2025-10-24	2293.42
Gas Chromatography	Deoxyadenosine triphosphate_TMS_41	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1309.05
Gas Chromatography	Deoxyadenosine triphosphate_TMS_42	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O1	standard polar	2025-10-24	1887.63
Gas Chromatography	Deoxyadenosine triphosphate_TMS_43	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	standard polar	2025-10-24	2827.13
Gas Chromatography	Deoxyadenosine triphosphate_TMS_44	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	standard polar	2025-10-24	1500.44
Gas Chromatography	Deoxyadenosine triphosphate_TMS_45	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	standard polar	2025-10-24	2080.01
Gas Chromatography	Deoxyadenosine triphosphate_TMS_46	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	805.321
Gas Chromatography	Deoxyadenosine triphosphate_TMS_47	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O1	standard polar	2025-10-24	2376.21
Gas Chromatography	Deoxyadenosine triphosphate_TMS_48	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C[C@@H]1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	standard polar	2025-10-24	3135.75
Gas Chromatography	Deoxyadenosine triphosphate_TMS_49	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	standard polar	2025-10-24	1885.16
Gas Chromatography	Deoxyadenosine triphosphate_TMS_50	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-24	1359.54
Gas Chromatography	Deoxyadenosine triphosphate_TMS_51	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	standard polar	2025-10-24	1737.45
Gas Chromatography	Deoxyadenosine triphosphate_TMS_52	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C[C@@H]1O	standard polar	2025-10-24	1551.66
Gas Chromatography	Deoxyadenosine triphosphate_TMS_53	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C[C@@H]1O	standard polar	2025-10-24	1120.32
Gas Chromatography	Deoxyadenosine triphosphate_TMS_54	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2519.37
Gas Chromatography	Deoxyadenosine triphosphate_TMS_55	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O1	standard polar	2025-10-24	2809.96
Gas Chromatography	Deoxyadenosine triphosphate_TMS_56	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	standard polar	2025-10-24	2313.15
Gas Chromatography	Deoxyadenosine triphosphate_TMS_57	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	standard polar	2025-10-24	2289.89
Gas Chromatography	Deoxyadenosine triphosphate_TMS_58	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	standard polar	2025-10-24	1356.05
Gas Chromatography	Deoxyadenosine triphosphate_TMS_59	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	standard polar	2025-10-24	2533.98
Gas Chromatography	Deoxyadenosine triphosphate_TMS_60	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	standard polar	2025-10-24	889.237
Gas Chromatography	Deoxyadenosine triphosphate_TMS_61	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1759.08
Gas Chromatography	Deoxyadenosine triphosphate_TMS_62	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	standard polar	2025-10-24	339.109
Gas Chromatography	Deoxyadenosine triphosphate_TMS_63	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-24	1110.42
Gas Chromatography	Deoxyadenosine triphosphate_TMS_64	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C[C@@H]1O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	3237.53
Gas Chromatography	Deoxyadenosine triphosphate_TMS_65	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C[C@@H]1O	standard polar	2025-10-24	1409.59

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

Microbial Pathways

Pathways

Name	SMPDB/PathBank	Species
Adenine ribonucleotide biosynthesis		Escherichia coli Escherichia coli SMS-3-5 Escherichia coli UTI89 Escherichia coli 55989 Escherichia coli SE11 Pseudomonas aeruginosa PA7 Acinetobacter sp. ADP1 Actinobacillus succinogenes 130Z Escherichia coli CFT073 Myxococcus xanthus DK 1622 Pseudomonas stutzeri Klebsiella pneumoniae Bacillus cereus Pseudomonas fluorescens Pf-5 Roseburia intestinalis L1-82 Clostridium saccharoperbutylacetonicum N1-4(HMT) Salmonella enterica Clostridium acetobutylicum ATCC 824 Staphylococcus aureus Haemophilus influenzae Haemophilus influenzae Rd KW20 Clostridium sporogenes Rhodospirillum rubrum ATCC 11170 Shewanella denitrificans OS217 Acinetobacter baumannii Alistipes finegoldii DSM 17242 Arcobacter butzleri RM4018 Bacillus cereus AH187 (F4810/72) Bacteroides caccae Bacteroides cellulosilyticus Bacteroides eggerthii Bacteroides fragilis Bacteroides fragilis 638R Bacteroides fragilis YCH46 Bacteroides ovatus Bacteroides stercoris Bacteroides stercoris ATCC 43183 Bacteroides thetaiotaomicron Bacteroides thetaiotaomicron VPI-5482 Bacteroides vulgatus Bacteroides xylanisolvens XB1A Bifidobacterium longum DJO10A Brevibacillus brevis NBRC 100599 Clostridium beijerinckii NCIMB 8052 Clostridium saccharolyticum Clostridium sticklandii Haemophilus parainfluenzae T3T1 Megamonas hypermegale Odoribacter splanchnicus DSM 20712 Parabacteroides distasonis Parabacteroides distasonis ATCC 8503 Porphyromonas asaccharolytica DSM 20707 Porphyromonas endodontalis ATCC 35406 Porphyromonas gingivalis ATCC 33277 Prevotella intermedia Prevotella ruminicola 23 Pelobacter carbinolicus Comamonas testosteroni Pseudomonas fluorescens Pseudomonas mendocina Pseudomonas putida Mesorhizobium loti Sinorhizobium meliloti Methylococcus capsulatus Chromobacterium violaceum Citrobacter koseri Proteus mirabilis Shigella boydii Shigella dysenteriae Shigella flexneri Shigella sonnei Aeromonas hydrophila Vibrio cholerae Vibrio vulnificus Bacteroides uniformis Syntrophomonas wolfei Desulfovibrio salexigens Desulfovibrio piger Bacillus mycoides Bacillus thuringiensis Thermotoga neapolitana Roseobacter denitrificans Staphylococcus lugdunensis Alistipes putredinis Pelobacter propionicus Eubacterium brachy Thiobacillus denitrificans Sulfurimonas denitrificans Mitsuokella multacida Blautia hydrogenotrophica Enterobacter cancerogenus Alloprevotella tannerae Bacillus selenitireducens Achromobacter xylosoxidans Pelotomaculum thermopropionicum Citrobacter youngae Prevotella copri Ilyobacter polytropus Anaerotruncus colihominis Desulfovibrio magneticus Shewanella denitrificans Bacteroides massiliensis Escherichia albertii Dialister invisus Bacteroides nordii Bacteroides plebeius Phocaeicola coprocola Bacteroides pyogenes Geobacter lovleyi Syntrophus aciditrophicus Bacteroides intestinalis Bacteroides salanitronis Bacteroides fluxus Bacteroides oleiciplenus Bacteroides faecis Agrobacterium tumefaciens Alistipes finegoldii Alistipes shahii Bacteroides helcogenes Bacteroides xylanisolvens Clostridium beijerinckii Haemophilus parainfluenzae Klebsiella variicola Odoribacter splanchnicus Porphyromonas asaccharolytica Prevotella ruminicola Barnesiella intestinihominis Achromobacter xylosoxidans A8 Acinetobacter baumannii SDF Acinetobacter baumannii ACICU Acinetobacter baumannii AB0057 Acinetobacter baumannii AB307-0294 Actinobacillus pleuropneumoniae serovar 5b str. L20 Actinobacillus pleuropneumoniae serovar 3 str. JL03 Actinobacillus pleuropneumoniae serovar 7 str. AP76 Aeromonas hydrophila subsp. hydrophila ATCC 7966 Agrobacterium tumefaciens str. C58 Bacillus cereus ATCC 10987 Bacillus thuringiensis serovar konkukian str. 97-27 Bacillus cereus B4264 Bacillus cereus AH820 Bacillus cereus G9842 Bacillus cereus Q1 Citrobacter koseri ATCC BAA-895 Clostridium botulinum A str. Hall Clostridium botulinum B1 str. Okra Clostridium botulinum A2 str. Kyoto Clostridium botulinum Ba4 str. 657 Clostridium sticklandii DSM 519 Cronobacter sakazakii ATCC BAA-894 Delftia acidovorans SPH-1 Enterobacter cloacae subsp. cloacae ATCC 13047 Escherichia coli APEC O1 Escherichia coli E24377A Escherichia coli O127:H6 str. E2348/69 Escherichia coli UMN026 Escherichia fergusonii ATCC 35469 Escherichia coli ED1a Escherichia coli IAI39 Haemophilus influenzae 86-028NP Haemophilus influenzae PittGG Klebsiella pneumoniae subsp. pneumoniae MGH 78578 Mesorhizobium loti MAFF303099 Methylobacterium populi BJ001 Escherichia coli 042 Acinetobacter calcoaceticus PHEA-2 Edwardsiella tarda FL6-60 Porphyromonas gingivalis W83 Proteus mirabilis HI4320 Pseudomonas putida KT2440 Pseudomonas fluorescens Pf0-1 Pseudomonas stutzeri A1501 Pseudomonas fluorescens SBW25 Pseudomonas putida GB-1 Rhizobium leguminosarum bv. viciae 3841 Rhizobium leguminosarum bv. trifolii WSM2304 Salmonella enterica subsp. enterica serovar Typhimurium str. LT2 Salmonella enterica subsp. enterica serovar Newport str. SL254 Salmonella enterica subsp. enterica serovar Heidelberg str. SL476 Salmonella enterica subsp. enterica serovar Agona str. SL483 Salmonella enterica subsp. enterica serovar Dublin str. CT02021853 Shigella sonnei Ss046 Shigella dysenteriae Sd197 Shigella flexneri 5 str. 8401 Staphylococcus aureus subsp. aureus Mu50 Staphylococcus aureus subsp. aureus COL Staphylococcus aureus subsp. aureus MRSA252 Staphylococcus epidermidis ATCC 12228 Staphylococcus saprophyticus subsp. saprophyticus ATCC 15305 Staphylococcus aureus subsp. aureus NCTC 8325 Vibrio parahaemolyticus RIMD 2210633 Yersinia enterocolitica subsp. enterocolitica 8081 Yersinia pseudotuberculosis IP 31758 Aquifex aeolicus Bacteroides cellulosilyticus DSM 14838 Bacteroides eggerthii 1_2_48FAA Bacteroides fluxus YIT 12057 Bacteroides graminisolvens Bacteroides graminisolvens DSM 19988 = JCM 15093 Bacteroides intestinalis DSM 17393 Bacteroides nordii CL02T12C05 Bacteroides oleiciplenus YIT 12058 Bacteroides ovatus ATCC 8483 Bacteroides pyogenes DSM 20611 = JCM 6294 Bacteroides uniformis ATCC 8492 Bacteroides xylanisolvens SD CC 1b Bacteroides sp. 1_1_14 Bacteroides sp. 1_1_30 Bacteroides sp. 2_1_22 Bacteroides sp. 2_2_4 Bacteroides sp. D2 Bacteroides sp. D20 Bacteroides sp. D22 Barnesiella intestinihominis YIT 11860 Porphyromonas endodontalis Porphyromonas uenonis 60-3 Alloprevotella tannerae ATCC 51259 Paraprevotella clara YIT 11840 Paraprevotella xylaniphila YIT 11841 Prevotella bivia DSM 20514 Prevotella buccae ATCC 33574 Prevotella denticola Prevotella disiens FB035-09AN Prevotella loescheii DSM 19665 = JCM 12249 = ATCC 15930 Prevotella oralis ATCC 33269 Prevotella pallens ATCC 700821 Prevotella salivae DSM 15606 Prevotella shahii DSM 15611 = JCM 12083 Prevotella timonensis CRIS 5C-B1 Alistipes indistinctus YIT 12060 Alistipes putredinis DSM 17216 Parabacteroides sp. D13 Tannerella forsythia Bacteroides coprophilus DSM 18228 = JCM 13818 Bacteroides dorei DSM 17855 Cetobacterium somerae ATCC BAA-474 Rhizobium etli Bilophila wadsworthia 3_1_6 Desulfovibrio piger ATCC 29098 Aeromonas caviae Aeromonas media Aeromonas veronii Allochromatium vinosum Cedecea davisae Cedecea davisae DSM 4568 Citrobacter amalonaticus Citrobacter amalonaticus Y19 Citrobacter freundii Citrobacter youngae ATCC 29220 Enterobacter hormaechei Escherichia albertii TW07627 Klebsiella aerogenes Salmonella Salmonella enterica subsp. enterica serovar Typhimurium Trabulsiella guamensis Trabulsiella guamensis ATCC 49490 Tatumella ptyseos Tatumella ptyseos ATCC 33301 Edwardsiella tarda Edwardsiella tarda ATCC 23685 Hafnia alvei Hafnia alvei ATCC 51873 Morganella morganii Morganella morganii subsp. morganii KT Providencia rustigianii DSM 4541 Providencia stuartii ATCC 25827 Serratia marcescens subsp. marcescens Db11 Yersinia enterocolitica Yersinia pestis Yersinia pseudotuberculosis Plesiomonas shigelloides 302-73 Actinobacillus pleuropneumoniae Aggregatibacter aphrophilus Haemophilus haemolyticus Haemophilus sputorum Acinetobacter pittii Acinetobacter haemolyticus Acinetobacter junii SH205 Grimontia hollisae CIP 101886 Vibrio fluvialis Vibrio fluvialis PG41 Vibrio parahaemolyticus Vibrio mimicus Treponema denticola Cellulosimicrobium cellulans Paenibacillus lactis 154 Exiguobacterium aurantiacum Clostridium celatum DSM 1785 Clostridium sartagoforme AAU1 Pseudoramibacter alactolyticus ATCC 23263 Blautia hydrogenotrophica DSM 10507 Clostridium citroniae WAL-17108 Anaerotruncus colihominis DSM 17241 Flavonifractor plautii ATCC 29863 Pseudoflavonifractor capillosus ATCC 29799 Eubacterium brachy ATCC 33089 Mitsuokella multacida DSM 20544 Dialister invisus DSM 15470 Megasphaera elsdenii Peptoniphilus indolicus ATCC 29427 Ralstonia eutropha H16 Vibrio cholerae M66-2 Vibrio cholerae O1 biovar El Tor str. N16961 Clostridioides difficile 630 Clostridioides difficile NAP08 Shewanella frigidimarina NCIMB 400 Bacillus cytotoxicus NVH 391-98 Bifidobacterium longum subsp. infantis Lachnoclostridium phytofermentans ISDg Alkaliphilus metalliredigens QYMF Amycolatopsis mediterranei U32 Bacillus selenitireducens MLS10 Beutenbergia cavernae DSM 12333 Carboxydothermus hydrogenoformans Z-2901 Clostridium tetani E88 Clostridium kluyveri DSM 555 Clostridium kluyveri NBRC 12016 Deinococcus geothermalis DSM 11300 Exiguobacterium sibiricum 255-15 Exiguobacterium sp. AT1b Meiothermus ruber DSM 1279 Dictyoglomus turgidum DSM 6724 Pelotomaculum thermopropionicum SI Thermoanaerobacter sp. X514 Thermoanaerobacter pseudethanolicus ATCC 33223 Thermoanaerobacter italicus Ab9 Thermoanaerobacterium thermosaccharolyticum DSM 571 Bacteroides helcogenes P 36-108 Bacteroides salanitronis DSM 18170 Klebsiella aerogenes KCTC 2190 Halanaerobium hydrogeniformans Acidovorax citrulli AAC00-1 Acidovorax sp. JS42 Acidovorax ebreus TPSY Aeromonas salmonicida subsp. salmonicida A449 Agrobacterium vitis S4 Agrobacterium radiobacter K84 Vibrio fischeri MJ11 Aliivibrio salmonicida LFI1238 Anaeromyxobacter sp. K Anaeromyxobacter dehalogenans 2CP-1 Arcobacter nitrofigilis DSM 7299 Azotobacter vinelandii DJ Mannheimia succiniciproducens MBEL55E Cellulophaga algicola DSM 14237 Clostridium lentocellum DSM 5427 Chloroherpeton thalassium ATCC 35110 Citrobacter rodentium ICC168 Coprothermobacter proteolyticus DSM 5265 Cronobacter turicensis z3032 Cupriavidus metallidurans CH34 Deinococcus deserti VCD115 Desulfomicrobium baculatum DSM 4028 Desulfovibrio magneticus RS-1 Desulfovibrio salexigens DSM 2638 Dickeya dadantii Ech703 Dickeya zeae Ech1591 Dickeya dadantii Ech586 Dickeya dadantii 3937 Dinoroseobacter shibae DFL 12 Edwardsiella ictaluri 93-146 Enterobacter sp. 638 Enterobacter cloacae SCF1 Erwinia tasmaniensis Et1/99 Erwinia amylovora CFBP1430 Erwinia billingiae Eb661 Ferrimonas balearica DSM 9799 Geobacter lovleyi SZ Haemophilus influenzae F3047 Hahella chejuensis KCTC 2396 Halothiobacillus neapolitanus c2 Herminiimonas arsenicoxydans Herpetosiphon aurantiacus DSM 785 Hydrogenobacter thermophilus TK-6 Ilyobacter polytropus DSM 2926 Jannaschia sp. CCS1 Klebsiella pneumoniae 342 Kosmotoga olearia TBF 19.5.1 Leptothrix cholodnii SP-6 Marinobacter aquaeolei VT8 Marinomonas mediterranea MMB-1 Marinomonas posidonica IVIA-Po-181 Methylobacterium extorquens AM1 Methylobacterium extorquens DM4 Chromobacterium violaceum ATCC 12472 Syntrophomonas wolfei subsp. wolfei str. Goettingen Magnetococcus sp. MC-1 Sorangium cellulosum 'So ce 56' Opitutus terrae PB90-1 Dictyoglomus thermophilum H-6-12 Thermanaerovibrio acidaminovorans DSM 6589 Rhodobacter capsulatus SB1003 Pantoea ananatis LMG 20103 Paracoccus denitrificans PD1222 Pasteurella multocida subsp. multocida str. Pm70 Pectobacterium atrosepticum SCRI1043 Pectobacterium carotovorum subsp. carotovorum PC1 Pedobacter heparinus DSM 2366 Pelobacter carbinolicus DSM 2380 Pelobacter propionicus DSM 2379 Pelodictyon phaeoclathratiforme BU-1 Persephonella marina EX-H1 Petrotoga mobilis SJ95 Photobacterium profundum SS9 Photorhabdus luminescens subsp. laumondii TTO1 Photorhabdus asymbiotica subsp. asymbiotica ATCC 43949 Polaromonas sp. JS666 Pseudoalteromonas haloplanktis TAC125 Pseudomonas syringae pv. tomato str. DC3000 Pseudomonas syringae pv. phaseolicola 1448A Pseudomonas syringae pv. syringae B728a Pseudomonas entomophila L48 Psychromonas ingrahamii 37 Ralstonia solanacearum GMI1000 Rhizobium etli CFN 42 Rhizobium etli CIAT 652 Rhizobium leguminosarum bv. trifolii WSM1325 Rhodospirillum centenum SW Roseobacter denitrificans OCh 114 Roseobacter litoralis Och 149 Ruegeria pomeroyi DSS-3 Ruegeria sp. TM1040 Salmonella enterica subsp. enterica serovar Paratyphi A str. Sebaldella termitidis ATCC 33386 Shewanella oneidensis MR-1 Shewanella sp. ANA-3 Shewanella amazonensis SB2B Shewanella sp. W3-18-1 Shewanella baltica OS155 Shewanella loihica PV-4 Shewanella sediminis HAW-EB3 Shewanella pealeana ATCC 700345 Shewanella baltica OS195 Shewanella halifaxensis HAW-EB4 Shewanella woodyi ATCC 51908 Shewanella piezotolerans WP3 Shewanella violacea DSS12 Shigella flexneri 2a str. 301 Shigella boydii Sb227 Shigella boydii CDC 3083-94 Sinorhizobium meliloti 1021 Sulfurihydrogenibium azorense Az-Fu1 Sulfurimonas denitrificans DSM 1251 Sulfurimonas autotrophica DSM 16294 Sulfurovum sp. NBC37-1 Synechococcus sp. PCC 7002 Syntrophus aciditrophicus SB Teredinibacter turnerae T7901 Thermosipho melanesiensis BI429 Thermosipho africanus TCF52B Thermotoga petrophila RKU-1 Thermotoga sp. RQ2 Thermotoga neapolitana DSM 4359 Thiobacillus denitrificans ATCC 25259 Tolumonas auensis DSM 9187 Treponema brennaborense DSM 12168 Variovorax paradoxus EPS Vibrio vulnificus CMCP6 Vibrio vulnificus YJ016 Vibrio splendidus LGP32 Xenorhabdus bovienii SS-2004 Xenorhabdus nematophila ATCC 19061 Atlantibacter hermannii NBRC 105704 Klebsiella michiganensis KCTC 1686 Chania multitudinisentens RB-25

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
MMDBr0026028	L-Cystine	L-Cysteine	Probable adenosylcobalamin-dependent ribonucleoside-triphosphate reductase	Reduction	RHEA	34755880
MMDBr0026087	2'-Deoxyadenosine 5'-diphosphate	Deoxyadenosine triphosphate	Nucleoside diphosphate kinase	Phosphorylation	RHEA	34755880
MMDBr0026091	Deoxyadenosine triphosphate	Deoxyadenosine monophosphate	Nucleoside triphosphate pyrophosphatase	Purine metabolism and pyrimidine metabolism; Hydrolysis of pyrophosphate; Dephosphorylation	RHEA	34755880
MMDBr0026095	Deoxyadenosine triphosphate	Deoxyadenosine monophosphate	Inosine triphosphate pyrophosphatase	Purine metabolism and pyrimidine metabolism	RHEA	34755880
MMDBr0026111	formate	Deoxyadenosine 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
Adenosine deaminase deficiency		Association	Human Urine	HMDB	3436096

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Firmicutes	389	Human feces; Human pleural fluid plaque; Pig ; Human sputum; Human ; Human subgingival plaque; Human saliva; Human urine; Human mucosa; Human supragingival plaque; Cattle	Metabolic reconstruction
Bacteria/Eubacteria	Proteobacteria	181	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human feces; pleural fluid plaque; bal	Metabolic reconstruction
Bacteria/Eubacteria	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/Eubacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Bacteroidetes	126	Human feces; Human appendix biopsy; Human ; Human saliva; Human gastric fluid; Human urine; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Bacteria/Eubacteria	Synergistetes	3	Human feces	Metabolic reconstruction
Bacteria	Firmicutes	2	Human feces; Human pleural fluid plaque; Pig ; Human sputum; Human ; Human subgingival plaque; Human saliva; Human urine; Human mucosa; Human supragingival plaque; Cattle	Metabolic reconstruction
Bacteria/Eubacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria/Eubacteria	Fusobacteria	20	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria/Eubacteria	Candidatus melainabacteria	1	Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Tenericutes	7	Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Bacteria	Synergistetes	1	Human feces	Metabolic reconstruction

Exposure Sources

Other Exposures

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

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	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

CMMC Knowledgebase

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:0x00007f9af26f6348>

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Structure for #<Metabolite:0x00007f9af26f6348>

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