MiMeDB: Showing metabocard for 2'-Deoxyinosine triphosphate (MMDBc0029781)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:41:24 UTC

Update Date

2022-08-31 17:16:54 UTC

Metabolite ID

MMDBc0029781

Metabolite Identification

Common Name

2'-Deoxyinosine triphosphate

Description

2'-Deoxyinosine triphosphate (dITP) is a deoxyribonucleotide that may be generated from dATP by slow, non-enzymatic hydrolysis or by reduction of ITP. Normally, the cellular dITP concentration is very low. The inability to demonstrate the synthesis of dITP in cellular preparations has been attributed to the presence in the cytoplasm of an inosine triphosphatase pyrophosphatase (ITPase, EC 3.6.1.19), an enzyme that does not permit accumulation of these nucleotides. dITP can be incorporated into DNA by polymerases. The deoxyribonucleotide dITP behaves as a dGTP analogue and is incorporated opposite cytosine with about 50% efficiency. Both isolated nuclei and purified DNA polymerases rapidly incorporated dITP into DNA. In the presence of ATP, dITP is stabilized in extracts of nuclei. dITP exist in all cells and is potentially mutagenic, and the levels of these nucleotides are controlled by ITPase. The function of this ubiquitous protein family is proposed to be the elimination of minor potentially mutagenic or clastogenic purine nucleoside triphosphates from the cell. (PMID: 11278832 )

Structure

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


  Mrv0541 02231219452D          

 30 32  0  0  1  0            999 V2000
   20.8905  -13.6626    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.1901  -12.2654    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.4895  -10.8682    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.3585  -16.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2970  -15.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1441  -14.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6369  -12.8775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6756  -13.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1054  -13.9161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0908  -20.2778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7431  -11.6532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5779  -11.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8021  -12.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2746  -10.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2359  -10.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7045  -11.1218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5860  -17.9639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5860  -19.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0908  -17.8028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3764  -19.0403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6288  -16.1012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8422  -17.1798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8446  -15.8448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6273  -16.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5910  -15.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8054  -18.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0675  -18.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8054  -19.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0908  -19.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3764  -18.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
 21  5  1  1  0  0  0
  6 25  1  0  0  0  0
 10 29  2  0  0  0  0
 22 17  1  6  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 27  2  0  0  0  0
 18 28  1  0  0  0  0
 19 26  1  0  0  0  0
 19 30  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  6  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END

HMDB0003537
     RDKit          3D
2'-Deoxyinosine triphosphate
 45 47  0  0  0  0  0  0  0  0999 V2000
   -6.5269   -1.4104   -3.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3127   -0.7864   -2.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3388   -0.3616   -1.4413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1022    0.2954   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8503    0.5480    0.1371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8097    0.1295   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0181   -0.5479   -1.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8146   -0.8333   -2.2901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029   -0.3496   -1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686    0.2553   -0.3909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8277    0.9039    0.7376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9511    0.0075    1.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494   -0.0998    2.4713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5618    0.3483    3.8102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    0.8273    1.5960 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5914    0.2282    1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    1.0481    0.5093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804    0.3451    0.2305 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.3041   -0.3075    1.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076   -0.8552   -0.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0478    1.5083   -0.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3593    0.8832   -0.9454 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.5811    1.7277   -0.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1790    1.0280   -2.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7211   -0.7063   -0.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2537   -1.0564   -1.1825 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.0829    0.2271   -1.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0926   -1.6960   -2.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1104   -2.1431   -0.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845    1.0305    0.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9479    0.6363    0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6402    1.0573    1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382   -0.4320   -1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3376    1.8745    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6553    0.4732    2.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3538   -0.9895    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854   -1.1390    2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512    0.9250    3.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    1.8016    2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042   -0.7499    0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    0.0598    2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184   -1.7538   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654    0.8415   -2.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1370   -0.9928   -3.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5217   -1.6362    0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  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
  4 31  1  0
  5 32  1  0
  9 33  1  0
 11 34  1  1
 12 35  1  0
 12 36  1  0
 13 37  1  1
 14 38  1  0
 15 39  1  1
 16 40  1  0
 16 41  1  0
 20 42  1  0
 24 43  1  0
 28 44  1  0
 29 45  1  0
M  END


  Mrv0541 02231219452D          

 30 32  0  0  1  0            999 V2000
   20.8905  -13.6626    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.1901  -12.2654    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.4895  -10.8682    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.3585  -16.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2970  -15.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1441  -14.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6369  -12.8775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6756  -13.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1054  -13.9161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0908  -20.2778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7431  -11.6532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5779  -11.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8021  -12.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2746  -10.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2359  -10.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7045  -11.1218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5860  -17.9639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5860  -19.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0908  -17.8028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3764  -19.0403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6288  -16.1012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8422  -17.1798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8446  -15.8448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6273  -16.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5910  -15.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8054  -18.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0675  -18.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8054  -19.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0908  -19.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3764  -18.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
 21  5  1  1  0  0  0
  6 25  1  0  0  0  0
 10 29  2  0  0  0  0
 22 17  1  6  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 27  2  0  0  0  0
 18 28  1  0  0  0  0
 19 26  1  0  0  0  0
 19 30  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  6  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029781

> <DATABASE_NAME>
MIME

> <SMILES>
O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=NC2=C1NC=NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N4O13P3/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
UFJPAQSLHAGEBL-RRKCRQDMSA-N

> <FORMULA>
C10H15N4O13P3

> <MOLECULAR_WEIGHT>
492.1664

> <EXACT_MASS>
491.984846122

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
36.03238818872843

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-3.8224057695977476

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.320492541990632

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8893008689967639

> <JCHEM_PKA_STRONGEST_BASIC>
2.8488337366654934

> <JCHEM_POLAR_SURFACE_AREA>
248.55999999999995

> <JCHEM_REFRACTIVITY>
92.00640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[hydroxy({hydroxy[(2R,3S,5R)-3-hydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methoxyphosphoryl}oxy)phosphoryl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003537
     RDKit          3D
2'-Deoxyinosine triphosphate
 45 47  0  0  0  0  0  0  0  0999 V2000
   -6.5269   -1.4104   -3.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3127   -0.7864   -2.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3388   -0.3616   -1.4413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1022    0.2954   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8503    0.5480    0.1371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8097    0.1295   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0181   -0.5479   -1.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8146   -0.8333   -2.2901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029   -0.3496   -1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686    0.2553   -0.3909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8277    0.9039    0.7376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9511    0.0075    1.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494   -0.0998    2.4713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5618    0.3483    3.8102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    0.8273    1.5960 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5914    0.2282    1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    1.0481    0.5093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804    0.3451    0.2305 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.3041   -0.3075    1.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076   -0.8552   -0.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0478    1.5083   -0.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3593    0.8832   -0.9454 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.5811    1.7277   -0.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1790    1.0280   -2.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7211   -0.7063   -0.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2537   -1.0564   -1.1825 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.0829    0.2271   -1.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0926   -1.6960   -2.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1104   -2.1431   -0.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845    1.0305    0.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9479    0.6363    0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6402    1.0573    1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382   -0.4320   -1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3376    1.8745    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6553    0.4732    2.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3538   -0.9895    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854   -1.1390    2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512    0.9250    3.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    1.8016    2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042   -0.7499    0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    0.0598    2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184   -1.7538   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654    0.8415   -2.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1370   -0.9928   -3.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5217   -1.6362    0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  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
  4 31  1  0
  5 32  1  0
  9 33  1  0
 11 34  1  1
 12 35  1  0
 12 36  1  0
 13 37  1  1
 14 38  1  0
 15 39  1  1
 16 40  1  0
 16 41  1  0
 20 42  1  0
 24 43  1  0
 28 44  1  0
 29 45  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  P   UNK     0      38.996 -25.504   0.000  0.00  0.00           P+0
HETATM    2  P   UNK     0      39.555 -22.895   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      40.114 -20.287   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0      38.003 -30.821   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      41.621 -29.152   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      39.469 -26.969   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      38.522 -24.038   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      40.461 -25.030   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      37.530 -25.977   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      35.636 -37.852   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      40.587 -21.753   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      38.412 -21.863   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      40.697 -23.928   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      41.579 -19.814   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      39.640 -18.822   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      38.648 -20.761   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      38.427 -33.533   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      38.427 -36.011   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      35.636 -33.232   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      34.303 -35.542   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      40.374 -30.056   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      38.905 -32.069   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      38.910 -29.577   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      40.371 -31.596   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      38.437 -28.112   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.970 -34.002   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      39.326 -34.772   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.970 -35.542   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      35.636 -36.312   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.303 -34.002   0.000  0.00  0.00           C+0
CONECT    1    6    7    8    9                                             
CONECT    2    7   11   12   13                                             
CONECT    3   11   14   15   16                                             
CONECT    4   22   23                                                       
CONECT    5   21                                                            
CONECT    6    1   25                                                       
CONECT    7    1    2                                                       
CONECT    8    1                                                            
CONECT    9    1                                                            
CONECT   10   29                                                            
CONECT   11    2    3                                                       
CONECT   12    2                                                            
CONECT   13    2                                                            
CONECT   14    3                                                            
CONECT   15    3                                                            
CONECT   16    3                                                            
CONECT   17   22   26   27                                                  
CONECT   18   27   28                                                       
CONECT   19   26   30                                                       
CONECT   20   29   30                                                       
CONECT   21    5   23   24                                                  
CONECT   22    4   17   24                                                  
CONECT   23    4   21   25                                                  
CONECT   24   21   22                                                       
CONECT   25    6   23                                                       
CONECT   26   17   19   28                                                  
CONECT   27   17   18                                                       
CONECT   28   18   26   29                                                  
CONECT   29   10   20   28                                                  
CONECT   30   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0003537
HETATM    1  O1  UNL     1      -6.527  -1.410  -3.279  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.313  -0.786  -2.191  1.00  0.00           C  
HETATM    3  N1  UNL     1      -7.339  -0.362  -1.441  1.00  0.00           N  
HETATM    4  C2  UNL     1      -7.102   0.295  -0.295  1.00  0.00           C  
HETATM    5  N2  UNL     1      -5.850   0.548   0.137  1.00  0.00           N  
HETATM    6  C3  UNL     1      -4.810   0.130  -0.601  1.00  0.00           C  
HETATM    7  C4  UNL     1      -5.018  -0.548  -1.783  1.00  0.00           C  
HETATM    8  N3  UNL     1      -3.815  -0.833  -2.290  1.00  0.00           N  
HETATM    9  C5  UNL     1      -2.903  -0.350  -1.452  1.00  0.00           C  
HETATM   10  N4  UNL     1      -3.469   0.255  -0.391  1.00  0.00           N  
HETATM   11  C6  UNL     1      -2.828   0.904   0.738  1.00  0.00           C  
HETATM   12  C7  UNL     1      -2.951   0.008   1.927  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.549  -0.100   2.471  1.00  0.00           C  
HETATM   14  O2  UNL     1      -1.562   0.348   3.810  1.00  0.00           O  
HETATM   15  C9  UNL     1      -0.765   0.827   1.596  1.00  0.00           C  
HETATM   16  C10 UNL     1       0.591   0.228   1.328  1.00  0.00           C  
HETATM   17  O3  UNL     1       1.369   1.048   0.509  1.00  0.00           O  
HETATM   18  P1  UNL     1       2.880   0.345   0.230  1.00  0.00           P  
HETATM   19  O4  UNL     1       3.304  -0.308   1.542  1.00  0.00           O  
HETATM   20  O5  UNL     1       2.808  -0.855  -0.940  1.00  0.00           O  
HETATM   21  O6  UNL     1       4.048   1.508  -0.129  1.00  0.00           O  
HETATM   22  P2  UNL     1       5.359   0.883  -0.945  1.00  0.00           P  
HETATM   23  O7  UNL     1       6.581   1.728  -0.573  1.00  0.00           O  
HETATM   24  O8  UNL     1       5.179   1.028  -2.627  1.00  0.00           O  
HETATM   25  O9  UNL     1       5.721  -0.706  -0.506  1.00  0.00           O  
HETATM   26  P3  UNL     1       7.254  -1.056  -1.182  1.00  0.00           P  
HETATM   27  O10 UNL     1       8.083   0.227  -1.265  1.00  0.00           O  
HETATM   28  O11 UNL     1       7.093  -1.696  -2.731  1.00  0.00           O  
HETATM   29  O12 UNL     1       8.110  -2.143  -0.234  1.00  0.00           O  
HETATM   30  O13 UNL     1      -1.484   1.030   0.437  1.00  0.00           O  
HETATM   31  H1  UNL     1      -7.948   0.636   0.306  1.00  0.00           H  
HETATM   32  H2  UNL     1      -5.640   1.057   1.025  1.00  0.00           H  
HETATM   33  H3  UNL     1      -1.838  -0.432  -1.603  1.00  0.00           H  
HETATM   34  H4  UNL     1      -3.338   1.874   0.911  1.00  0.00           H  
HETATM   35  H5  UNL     1      -3.655   0.473   2.659  1.00  0.00           H  
HETATM   36  H6  UNL     1      -3.354  -0.990   1.686  1.00  0.00           H  
HETATM   37  H7  UNL     1      -1.185  -1.139   2.421  1.00  0.00           H  
HETATM   38  H8  UNL     1      -0.751   0.925   3.909  1.00  0.00           H  
HETATM   39  H9  UNL     1      -0.650   1.802   2.099  1.00  0.00           H  
HETATM   40  H10 UNL     1       0.404  -0.750   0.809  1.00  0.00           H  
HETATM   41  H11 UNL     1       1.116   0.060   2.273  1.00  0.00           H  
HETATM   42  H12 UNL     1       2.818  -1.754  -0.530  1.00  0.00           H  
HETATM   43  H13 UNL     1       4.265   0.842  -2.926  1.00  0.00           H  
HETATM   44  H14 UNL     1       7.137  -0.993  -3.433  1.00  0.00           H  
HETATM   45  H15 UNL     1       8.522  -1.636   0.525  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    7
CONECT    3    4    4
CONECT    4    5   31
CONECT    5    6   32
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   33
CONECT   10   11
CONECT   11   12   30   34
CONECT   12   13   35   36
CONECT   13   14   15   37
CONECT   14   38
CONECT   15   16   30   39
CONECT   16   17   40   41
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   20   42
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   43
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   28   44
CONECT   29   45
END

HMDB0003537
     RDKit          3D
2'-Deoxyinosine triphosphate
 45 47  0  0  0  0  0  0  0  0999 V2000
   -6.5269   -1.4104   -3.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3127   -0.7864   -2.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3388   -0.3616   -1.4413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1022    0.2954   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8503    0.5480    0.1371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8097    0.1295   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0181   -0.5479   -1.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8146   -0.8333   -2.2901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029   -0.3496   -1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686    0.2553   -0.3909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8277    0.9039    0.7376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9511    0.0075    1.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494   -0.0998    2.4713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5618    0.3483    3.8102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    0.8273    1.5960 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5914    0.2282    1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    1.0481    0.5093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804    0.3451    0.2305 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.3041   -0.3075    1.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076   -0.8552   -0.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0478    1.5083   -0.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3593    0.8832   -0.9454 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.5811    1.7277   -0.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1790    1.0280   -2.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7211   -0.7063   -0.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2537   -1.0564   -1.1825 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.0829    0.2271   -1.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0926   -1.6960   -2.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1104   -2.1431   -0.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845    1.0305    0.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9479    0.6363    0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6402    1.0573    1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382   -0.4320   -1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3376    1.8745    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6553    0.4732    2.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3538   -0.9895    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854   -1.1390    2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512    0.9250    3.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    1.8016    2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042   -0.7499    0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    0.0598    2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184   -1.7538   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654    0.8415   -2.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1370   -0.9928   -3.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5217   -1.6362    0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  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
  4 31  1  0
  5 32  1  0
  9 33  1  0
 11 34  1  1
 12 35  1  0
 12 36  1  0
 13 37  1  1
 14 38  1  0
 15 39  1  1
 16 40  1  0
 16 41  1  0
 20 42  1  0
 24 43  1  0
 28 44  1  0
 29 45  1  0
M  END

Synonyms

Value	Source
2'-Deoxyinosine 5'-triphosphate	ChEBI
2'-Deoxyinosine-5'-triphosphate	ChEBI
Deoxyinosine 5'-triphosphate	ChEBI
2'-Deoxyinosine 5'-triphosphoric acid	Generator
2'-Deoxyinosine-5'-triphosphoric acid	Generator
Deoxyinosine 5'-triphosphoric acid	Generator
2'-Deoxyinosine triphosphoric acid	Generator
2'-Deoxy-inosine 5'-(tetrahydrogen triphosphate)	HMDB
2'-Ditp	HMDB
Deoxyinosine triphosphate	HMDB
DITP	HMDB
2'-Deoxyinosine triphosphate, trisodium salt	HMDB
2'-Deoxyinosine triphosphate	MeSH

Molecular Formula

C₁₀H₁₅N₄O₁₃P₃

Average Mass

492.1664

Monoisotopic Mass

491.984846122

IUPAC Name

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

Traditional Name

[hydroxy({hydroxy[(2R,3S,5R)-3-hydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methoxyphosphoryl}oxy)phosphoryl]oxyphosphonic acid

CAS Registry Number

16595-02-1

SMILES

O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=NC2=C1NC=NC2=O

InChI Identifier

InChI=1S/C10H15N4O13P3/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1

InChI Key

UFJPAQSLHAGEBL-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-oxopurine
Hypoxanthine
Imidazopyrimidine
Purine
Pyrimidone
Monoalkyl phosphate
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Tetrahydrofuran
Heteroaromatic compound
Azole
Vinylogous amide
Imidazole
Secondary alcohol
Azacycle
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Organic oxygen compound
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

deoxyinosine phosphate (CHEBI:28807 )
purine 2'-deoxyribonucleoside 5'-triphosphate (CHEBI:28807 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	5.04 g/L	ALOGPS
logP	-0.26	ALOGPS
logP	-3.8	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	0.89	ChemAxon
pKa (Strongest Basic)	2.85	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	248.56 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	92.01 m³·mol⁻¹	ChemAxon
Polarizability	36.03 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	splash10-0c2a-9783500000-aa0125a217188c7947c6	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0002-9461120000-3124f5b05f1627f4eec9	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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0220900000-05764a0399ea663bda0a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002r-7940100000-7be6289aa2147474bbc8	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-9710000000-4a8af53537c11f3268fe	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0001900000-782c2e9109d8585c1eec	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004l-7613900000-af9cb037c1346339427b	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9101000000-04cea8b7d7b629572e4b	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0901200000-094550daf6257cf48e86	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-7da6dbb92e894a102ada	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1910000000-297ae75d9d85a395a019	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-b2e36fb98660834d7d24	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-b2e36fb98660834d7d24	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0921000000-baeff84496f2b6c02a0a	2021-09-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191779	Nucleoside diphosphate kinase, mitochondrial	Unknown	O00746	Homo sapiens
MMDBp0191781	Nucleoside diphosphate kinase A	Unknown	P15531	Homo sapiens
MMDBp0191782	Nucleoside diphosphate kinase 7	Unknown	Q9Y5B8	Homo sapiens
MMDBp0191784	Nucleoside diphosphate kinase B	Unknown	P22392	Homo sapiens
MMDBp0191785	Nucleoside diphosphate kinase 3	Unknown	Q13232	Homo sapiens
MMDBp0191786	Nucleoside diphosphate kinase 6	Unknown	O75414	Homo sapiens
MMDBp0192097	Inosine triphosphate pyrophosphatase	Unknown	Q9BY32	Homo sapiens
MMDBp0196906	Nucleoside diphosphate kinase homolog 5	Unknown	P56597

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0000686	2'-Deoxyinosine triphosphate	2'-Deoxyinosine triphosphate	Not Available	Transport of dITP, Nuclear	VMH	30371894
MMDBr0001732	Adenosine triphosphate	ADP	Nme/nm23 nucleoside diphosphate kinase 1	Nucleoside-Diphosphate Kinase (ATP:DIDP)	VMH	30371894
MMDBr0001733	Adenosine triphosphate	ADP	Nme/nm23 nucleoside diphosphate kinase 4	Nucleoside-Diphosphate Kinase (ATP:DIDP), Mitochondrial	VMH	9099850
MMDBr0001734	Adenosine triphosphate	ADP	Nme/nm23 nucleoside diphosphate kinase 1	Nucleoside-Diphosphate Kinase (ATP:DIDP), Nuclear	VMH	30371894
MMDBr0001801	2'-Deoxyinosine triphosphate	DIMP	Inosine triphosphatase (nucleoside triphosphate pyrophosphatase)	Nucleoside Triphosphate Pyrophosphorylase (dITP)	VMH	30371894
MMDBr0010608	2'-Deoxyinosine triphosphate	2'-Deoxyinosine triphosphate	Not Available	HMR_7899	VMH	30371894
MMDBr0010609	2'-Deoxyinosine triphosphate	2'-Deoxyinosine triphosphate	Not Available	HMR_7900	VMH	30371894
MMDBr0014816	2'-Deoxyinosine triphosphate	DIMP	Inosine triphosphate pyrophosphatase	Dephosphorylation	RHEA	34755880
MMDBr0014817	2'-Deoxyinosine triphosphate	DIMP	Inosine triphosphate pyrophosphatase	Dephosphorylation	RHEA	34755880

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	105	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool; Pig ; Chicken ; Cattle	Unknown
Eukaryota/Fungi	Ascomycota	22
Eukaryota/Fungi	Chytridiomycota	1
Eukaryota/Fungi	Basidiomycota	4
Eukaryota/Fungi	Microsporidia	2
Bacteria	Tenericutes	3	Human
Bacteria	Acidobacteria	1
Bacteria	Firmicutes	50	Human feces; Human
Bacteria	Aquificae	3
Archaea/Archaea	Euryarchaeota	11
Bacteria	Bacteroidetes	7	Human ; Human feces
Bacteria	Actinobacteria	24	Human ; Human feces; Cattle
Bacteria	Spirochaetes	12	Human
Bacteria	Chlamydiae	10	Human ; Sheep ; Cat
Bacteria	Chlorobi	1
Bacteria	Deinococcus-thermus	5
Bacteria	Dictyoglomi	1
Bacteria	Elusimicrobia	1
Bacteria	Cyanobacteria	10
Archaea/Archaea	Crenarchaeota	3
Archaea/Archaea	Korarchaeota	1
Bacteria	Verrucomicrobia	2
Bacteria	Planctomycetes	1
Archaea	Crenarchaeota	1
Bacteria	nah	1
Bacteria	Thermotogae	2
Bacteria	Nitrospirae	1

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
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0003537

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023190

KNApSAcK ID

Not Available

Chemspider ID

129052

KEGG Compound ID

C01345

BioCyc ID

Not Available

BiGG ID

37399

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146302

PDB ID

Not Available

ChEBI ID

28807

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Lin S, McLennan AG, Ying K, Wang Z, Gu S, Jin H, Wu C, Liu W, Yuan Y, Tang R, Xie Y, Mao Y: Cloning, expression, and characterization of a human inosine triphosphate pyrophosphatase encoded by the itpa gene. J Biol Chem. 2001 Jun 1;276(22):18695-701. doi: 10.1074/jbc.M011084200. Epub 2001 Mar 13. [PubMed:11278832 ]

Showing metabocard for 2'-Deoxyinosine triphosphate (MMDBc0029781)

MOL for #<Metabolite:0x00007f5a906c0a60>

3D MOL for #<Metabolite:0x00007f5a906c0a60>

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3D-SDF for #<Metabolite:0x00007f5a906c0a60>

PDB for #<Metabolite:0x00007f5a906c0a60>

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Structure for #<Metabolite:0x00007f5a906c0a60>

3D Structure for #<Metabolite:0x00007f5a906c0a60>