MiMeDB: Showing metabocard for dATP (MMDBc0029667)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:36:45 UTC

Update Date

2022-08-31 17:11:23 UTC

Metabolite ID

MMDBc0029667

Metabolite Identification

Common Name

dATP

Description

dATP is a special carrier of energy and is the molecule adenosine triphosphate, or ATP. The ATP molecule is composed of three components. At the centre is a sugar molecule, [[ribose] (the same sugar that forms the basis of DNA). Attached to one side of this is a base (a group consisting of linked rings of carbon and nitrogen atoms); in this case the base is adenine. The other side of the sugar is attached to a string of phosphate groups. These phosphates are the key to the activity of ATP. ATP consists of a base, in this case adenine (red), a ribose (magenta) and a phosphate chain (blue). ATP works by losing the endmost phosphate group when instructed to do so by an enzyme. This reaction releases a lot of energy, which the organism can then use to build proteins, etc.

Structure

MOL SDF PDB SMILES InChI


  Mrv1533006011516322D          

 33 35  0  0  0  0            999 V2000
   -1.2928    1.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532   -0.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9602    3.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928    0.9176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5082    0.6627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5082    1.9976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5313    3.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458    4.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313    3.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458    5.0996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9602    3.8621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458    2.6246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532    4.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532    2.7822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602    0.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896   -5.0996    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9291   -4.5699    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3599   -4.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349   -1.7745    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2342   -1.2646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4605   -2.3652    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2343   -3.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8053   -0.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232    1.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995   -3.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954   -2.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445   -4.3150    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5503   -1.5196    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474   -2.9173    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637    0.1028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066    0.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066    2.1266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  6  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  2  0  0  0  0
 12  9  1  0  0  0  0
 13  3  1  0  0  0  0
 13 10  2  0  0  0  0
 14  4  2  0  0  0  0
 14  8  1  0  0  0  0
 15  4  1  0  0  0  0
  7 15  1  6  0  0  0
 15 10  1  0  0  0  0
  5 16  1  1  0  0  0
 24  2  1  0  0  0  0
 25  6  1  0  0  0  0
 25  7  1  0  0  0  0
 28 17  1  0  0  0  0
 28 18  1  0  0  0  0
 28 19  2  0  0  0  0
 28 26  1  0  0  0  0
 29 20  1  0  0  0  0
 29 21  2  0  0  0  0
 29 24  1  0  0  0  0
 29 27  1  0  0  0  0
 30 22  1  0  0  0  0
 30 23  2  0  0  0  0
 30 26  1  0  0  0  0
 30 27  1  0  0  0  0
  5 31  1  6  0  0  0
  6 32  1  1  0  0  0
  7 33  1  1  0  0  0
M  CHG  4  17  -1  18  -1  20  -1  22  -1
M  END


  Mrv1533006011516322D          

 33 35  0  0  0  0            999 V2000
   -1.2928    1.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532   -0.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9602    3.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928    0.9176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5082    0.6627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5082    1.9976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5313    3.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458    4.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313    3.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458    5.0996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9602    3.8621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458    2.6246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532    4.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532    2.7822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602    0.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896   -5.0996    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9291   -4.5699    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3599   -4.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349   -1.7745    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2342   -1.2646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4605   -2.3652    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2343   -3.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8053   -0.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232    1.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995   -3.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954   -2.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445   -4.3150    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5503   -1.5196    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474   -2.9173    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637    0.1028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066    0.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066    2.1266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  6  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  2  0  0  0  0
 12  9  1  0  0  0  0
 13  3  1  0  0  0  0
 13 10  2  0  0  0  0
 14  4  2  0  0  0  0
 14  8  1  0  0  0  0
 15  4  1  0  0  0  0
  7 15  1  6  0  0  0
 15 10  1  0  0  0  0
  5 16  1  1  0  0  0
 24  2  1  0  0  0  0
 25  6  1  0  0  0  0
 25  7  1  0  0  0  0
 28 17  1  0  0  0  0
 28 18  1  0  0  0  0
 28 19  2  0  0  0  0
 28 26  1  0  0  0  0
 29 20  1  0  0  0  0
 29 21  2  0  0  0  0
 29 24  1  0  0  0  0
 29 27  1  0  0  0  0
 30 22  1  0  0  0  0
 30 23  2  0  0  0  0
 30 26  1  0  0  0  0
 30 27  1  0  0  0  0
  5 31  1  6  0  0  0
  6 32  1  1  0  0  0
  7 33  1  1  0  0  0
M  CHG  4  17  -1  18  -1  20  -1  22  -1
M  END
> <DATABASE_ID>
MMDBc0029667

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)N1C=NC2=C(N)N=CN=C12

> <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)/p-4/t5-,6+,7+/m0/s1

> <INCHI_KEY>
SUYVUBYJARFZHO-RRKCRQDMSA-J

> <FORMULA>
C10H12N5O12P3

> <MOLECULAR_WEIGHT>
487.152

> <EXACT_MASS>
486.97172616

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
36.27614435494241

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphonato}oxy)(phosphonatooxy)phosphinate

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-5.097648443749527

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.530044244003797

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8952522071627671

> <JCHEM_PKA_STRONGEST_BASIC>
5.007938264954097

> <JCHEM_POLAR_SURFACE_AREA>
270.21999999999997

> <JCHEM_REFRACTIVITY>
89.81679999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2'-deoxyadenosine triphosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-JUN-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUN-15         0                                  
HETATM    1  C   UNK     0      -2.413   3.253   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.473  -0.227   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.659   5.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.378   6.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.413   1.713   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.949   1.237   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.949   3.729   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.992   7.209   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.325   7.979   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.992   5.669   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.325   9.519   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       3.659   7.209   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       2.325   4.899   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -0.473   7.685   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -0.473   5.193   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      -3.659   0.808   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.661  -9.519   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0      -3.601  -8.530   0.000  0.00  0.00           O-1
HETATM   19  O   UNK     0      -0.672  -7.579   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.492  -3.312   0.000  0.00  0.00           O-1
HETATM   21  O   UNK     0       0.437  -2.361   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.726  -4.415   0.000  0.00  0.00           O-1
HETATM   23  O   UNK     0      -0.437  -6.476   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.503  -1.372   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.043   2.483   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.612  -6.590   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.551  -4.301   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      -2.136  -8.055   0.000  0.00  0.00           P+0
HETATM   29  P   UNK     0      -1.027  -2.837   0.000  0.00  0.00           P+0
HETATM   30  P   UNK     0      -1.582  -5.446   0.000  0.00  0.00           P+0
HETATM   31  H   UNK     0      -2.172   0.192   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.572   0.996   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.572   3.970   0.000  0.00  0.00           H+0
CONECT    1    5    7                                                       
CONECT    2    6   24                                                       
CONECT    3   12   13                                                       
CONECT    4   14   15                                                       
CONECT    5    1    6   16   31                                             
CONECT    6    2    5   25   32                                             
CONECT    7    1   15   25   33                                             
CONECT    8    9   10   14                                                  
CONECT    9    8   11   12                                                  
CONECT   10    8   13   15                                                  
CONECT   11    9                                                            
CONECT   12    3    9                                                       
CONECT   13    3   10                                                       
CONECT   14    4    8                                                       
CONECT   15    4    7   10                                                  
CONECT   16    5                                                            
CONECT   17   28                                                            
CONECT   18   28                                                            
CONECT   19   28                                                            
CONECT   20   29                                                            
CONECT   21   29                                                            
CONECT   22   30                                                            
CONECT   23   30                                                            
CONECT   24    2   29                                                       
CONECT   25    6    7                                                       
CONECT   26   28   30                                                       
CONECT   27   29   30                                                       
CONECT   28   17   18   19   26                                             
CONECT   29   20   21   24   27                                             
CONECT   30   22   23   26   27                                             
CONECT   31    5                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

Synonyms

Value	Source
2'-Deoxyadenosine 5'-triphosphate	ChEBI
2'-Deoxyadenosine 5'-triphosphate tetraanion	ChEBI
2'-Deoxyadenosine 5'-triphosphate(4-)	ChEBI
dATP Tetraanion	ChEBI
2'-Deoxyadenosine 5'-triphosphoric acid	Generator
2'-Deoxyadenosine 5'-triphosphoric acid tetraanion	Generator
2'-Deoxyadenosine 5'-triphosphoric acid(4-)	Generator
dATP	ChEBI
2'-Deoxyadenosine triphosphate	MeSH
2'-Deoxyadenosine triphosphate, 14C-labeled	MeSH
2'-Deoxyadenosine triphosphate, p'-(32)P-labeled	MeSH
2'-Deoxyadenosine triphosphate, monomagnesium salt	MeSH
2'-Deoxyadenosine triphosphate, trisodium salt	MeSH
dATP CPD	MeSH
Deoxy-ATP	MeSH

Molecular Formula

C₁₀H₁₂N₅O₁₂P₃

Average Mass

487.152

Monoisotopic Mass

486.97172616

IUPAC Name

({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphonato}oxy)(phosphonatooxy)phosphinate

Traditional Name

2'-deoxyadenosine triphosphate

CAS Registry Number

1927-31-7

SMILES

[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)N1C=NC2=C(N)N=CN=C12

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)/p-4/t5-,6+,7+/m0/s1

InChI Key

SUYVUBYJARFZHO-RRKCRQDMSA-J

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
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
Alcohol
Organic oxygen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

2'-deoxyribonucleoside triphosphate oxoanion (CHEBI:61404 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	5.03 g/L	ALOGPS
logP	-1	ALOGPS
logP	-5.1	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	0.9	ChemAxon
pKa (Strongest Basic)	5.01	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	270.22 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	89.82 m³·mol⁻¹	ChemAxon
Polarizability	36.28 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	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown
Viruses/Heunggongvirae	Uroviricota	3
Eukaryota/Fungi	Ascomycota	2	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26332221

KEGG Compound ID

Not Available

BioCyc ID

DATP

BiGG ID

Not Available

Wikipedia Link

Deoxyadenosine triphosphate

METLIN ID

Not Available

PubChem Compound

25320183

PDB ID

Not Available

ChEBI ID

61404

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for dATP (MMDBc0029667)

MOL for #<Metabolite:0x00007fec96117f08>

3D MOL for #<Metabolite:0x00007fec96117f08>

3D SDF for #<Metabolite:0x00007fec96117f08>

3D-SDF for #<Metabolite:0x00007fec96117f08>

PDB for #<Metabolite:0x00007fec96117f08>

3D PDB for #<Metabolite:0x00007fec96117f08>

SMILES for #<Metabolite:0x00007fec96117f08>

INCHI for #<Metabolite:0x00007fec96117f08>

Structure for #<Metabolite:0x00007fec96117f08>

3D Structure for #<Metabolite:0x00007fec96117f08>