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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2011-05-02 11:13:13 UTC

Update Date

2021-09-14 15:41:50 UTC

HMDB ID

HMDB0013646

Secondary Accession Numbers

HMDB13646

Metabolite Identification

Common Name

Adenosine thiamine triphosphate

Description

Adenosine thiamine triphosphate (AThTP), or thiaminylated adenosine triphosphate, is a natural thiamine adenine nucleotide. It was discovered in Escherichia coli where it may account for up to 15 - 20 % of total thiamine under carbon starvation. AThTP exists also, though at much lower levels, in eukaryotic organisms such as yeast, roots of higher plants and animal tissues. In E. coli AThTP is synthesized from thiamine diphosphate (ThDP) according the following reaction catalyzed by thiamine diphosphate adenylyl transferase: ThDP + ATP (ADP) ↔ AThDP + PPi (Pi).

Structure

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


  Mrv1652303102016522D          

 48 52  0  0  1  0            999 V2000
   18.5635  -12.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8490  -13.3835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5635  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1345  -12.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8490  -11.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1345  -12.1460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1765  -11.5940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8410  -10.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0205  -10.9265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4685  -10.3135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6480  -10.3997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6400   -9.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3124   -9.6460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9255   -9.0940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8393   -8.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4205   -6.9682    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.5068   -7.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6001   -7.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2410   -6.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3343   -6.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5806   -5.8121    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.2451   -6.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8269   -5.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9162   -5.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1595   -5.9615    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.6746   -5.2941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6444   -6.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4921   -6.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7384   -6.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0710   -6.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3173   -6.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6029   -6.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1458   -5.4533    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9898   -6.1207    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.3253   -5.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5166   -7.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1828   -6.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6308   -5.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8238   -5.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8857   -4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2718   -5.2376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337   -4.2814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5267   -4.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9747   -3.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5689   -6.6353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5055   -9.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2355  -11.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2779  -13.3835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  5  3  2  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 10  9  1  1  0  0  0
 14 15  1  1  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19 16  1  0  0  0  0
 20 16  1  0  0  0  0
 15 17  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 21  1  0  0  0  0
 20 21  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  1  0  0  0  0
 28 25  1  0  0  0  0
 23 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 32 31  2  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 35 34  2  0  0  0  0
 30 31  1  0  0  0  0
 36 32  1  0  0  0  0
 37 34  1  0  0  0  0
 39 38  1  0  0  0  0
 40 38  2  0  0  0  0
 41 39  2  0  0  0  0
 42 40  1  0  0  0  0
 43 41  1  0  0  0  0
 43 42  2  0  0  0  0
 37 38  1  0  0  0  0
 44 43  1  0  0  0  0
 45 39  1  0  0  0  0
 13 46  1  1  0  0  0
 11 47  1  1  0  0  0
 48  1  1  0  0  0  0
M  CHG  1  34   1
M  END

HMDB0013646
     RDKit          3D
Adenosine thiamine triphosphate
 79 83  0  0  0  0  0  0  0  0999 V2000
  -11.1478   -0.3332   -3.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4849   -0.0518   -1.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1163    1.2425   -1.5084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4786    1.5947   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1609    0.6258    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2536    1.1213    1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8708    0.8102    1.0773 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.6479    0.8838   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0893    0.2373   -0.4370 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7715   -0.1084    1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5008   -0.5154    1.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401    0.2937    1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110   -0.1434   -0.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -0.5226   -0.7527 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.2194    0.6080   -1.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671   -1.6363   -2.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.5060    0.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699   -0.8826    1.5591 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.3002   -1.1917    3.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589   -1.7488    1.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246    0.7608    1.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600    1.1660    0.7698 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.1542    2.2868   -0.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082    1.7335    2.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404   -0.1174    0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184    0.1829   -1.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7347    0.4989   -1.3669 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6788   -0.3804   -0.8042 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6280    0.6289   -0.4977 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8617    0.2875    0.0449 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138    0.6058    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5736    0.1525    1.3992 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9492   -0.4564    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1297   -1.0991   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2469   -1.2082    0.6958 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0947   -1.5952   -1.3919 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0356   -1.5153   -2.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9010   -0.8956   -1.8186 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8768   -0.3680   -0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7240    1.4961   -1.7493 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8844    1.4510   -2.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124    0.9233   -2.5614 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9682   -0.2265   -3.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9314    0.3109    1.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0342    0.1816    3.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5338   -0.6515    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3229   -1.6355    1.3734 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2040   -0.9670   -0.7998 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3344   -0.6579   -3.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5225    0.6073   -3.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8627   -1.1530   -2.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1543    2.6066   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3934    0.4847    2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3622    2.1674    1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3084    1.2763   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128   -0.2045    2.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912   -1.6074    1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5382    0.3712    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224    1.3498    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573   -2.4436   -1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8834   -2.5548    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424    0.9036    2.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631   -0.7071   -1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273    1.0794   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    1.4469   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0744    1.2704    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7758    1.1451    2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9932   -0.5064    0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2711   -2.0093    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1655   -1.9772   -3.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4239    2.5375   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440    2.0239   -1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916    1.6829   -3.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8308   -1.0289   -2.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391    0.2715    3.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6638    0.9611    3.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3571   -0.8580    3.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8006   -1.5265    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7395   -2.4624    1.2377 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 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  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 29 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 10 44  2  0
 44 45  1  0
  5 46  1  0
 46 47  1  0
 46 48  2  0
 48  2  1  0
 44  7  1  0
 42 27  1  0
 39 30  1  0
 39 33  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  6 53  1  0
  6 54  1  0
  8 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 16 60  1  0
 20 61  1  0
 24 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  1
 29 66  1  1
 31 67  1  0
 35 68  1  0
 35 69  1  0
 37 70  1  0
 40 71  1  1
 41 72  1  0
 42 73  1  6
 43 74  1  0
 45 75  1  0
 45 76  1  0
 45 77  1  0
 47 78  1  0
 47 79  1  0
M  CHG  1   7   1
M  END


  Mrv1652303102016522D          

 48 52  0  0  1  0            999 V2000
   18.5635  -12.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8490  -13.3835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5635  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1345  -12.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8490  -11.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1345  -12.1460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1765  -11.5940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8410  -10.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0205  -10.9265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4685  -10.3135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6480  -10.3997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6400   -9.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3124   -9.6460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9255   -9.0940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8393   -8.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4205   -6.9682    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.5068   -7.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6001   -7.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2410   -6.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3343   -6.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5806   -5.8121    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.2451   -6.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8269   -5.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9162   -5.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1595   -5.9615    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.6746   -5.2941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6444   -6.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4921   -6.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7384   -6.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0710   -6.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3173   -6.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6029   -6.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1458   -5.4533    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9898   -6.1207    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.3253   -5.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5166   -7.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1828   -6.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6308   -5.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8238   -5.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8857   -4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2718   -5.2376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337   -4.2814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5267   -4.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9747   -3.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5689   -6.6353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5055   -9.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2355  -11.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2779  -13.3835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  5  3  2  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 10  9  1  1  0  0  0
 14 15  1  1  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19 16  1  0  0  0  0
 20 16  1  0  0  0  0
 15 17  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 21  1  0  0  0  0
 20 21  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  1  0  0  0  0
 28 25  1  0  0  0  0
 23 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 32 31  2  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 35 34  2  0  0  0  0
 30 31  1  0  0  0  0
 36 32  1  0  0  0  0
 37 34  1  0  0  0  0
 39 38  1  0  0  0  0
 40 38  2  0  0  0  0
 41 39  2  0  0  0  0
 42 40  1  0  0  0  0
 43 41  1  0  0  0  0
 43 42  2  0  0  0  0
 37 38  1  0  0  0  0
 44 43  1  0  0  0  0
 45 39  1  0  0  0  0
 13 46  1  1  0  0  0
 11 47  1  1  0  0  0
 48  1  1  0  0  0  0
M  CHG  1  34   1
M  END
> <DATABASE_ID>
HMDB0013646

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)SC=[N+]1CC1=CN=C(C)N=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N9O13P3S/c1-11-15(48-10-30(11)6-13-5-25-12(2)29-19(13)23)3-4-40-45(34,35)43-47(38,39)44-46(36,37)41-7-14-17(32)18(33)22(42-14)31-9-28-16-20(24)26-8-27-21(16)31/h5,8-10,14,17-18,22,32-33H,3-4,6-7H2,1-2H3,(H6-,23,24,25,26,27,29,34,35,36,37,38,39)/p+1/t14-,17+,18+,22-/m1/s1

> <INCHI_KEY>
FGOYXNBJKMNPDH-HPXJRWHBSA-O

> <FORMULA>
C22H31N9O13P3S

> <MOLECULAR_WEIGHT>
754.52

> <EXACT_MASS>
754.097487349

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
65.42543494994123

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[({[({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-9.522816179282232

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.6063340955123198

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9026135989869859

> <JCHEM_PKA_STRONGEST_BASIC>
5.550725249791835

> <JCHEM_POLAR_SURFACE_AREA>
323.80999999999995

> <JCHEM_REFRACTIVITY>
165.43499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[({[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013646
     RDKit          3D
Adenosine thiamine triphosphate
 79 83  0  0  0  0  0  0  0  0999 V2000
  -11.1478   -0.3332   -3.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4849   -0.0518   -1.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1163    1.2425   -1.5084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4786    1.5947   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1609    0.6258    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2536    1.1213    1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8708    0.8102    1.0773 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.6479    0.8838   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0893    0.2373   -0.4370 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7715   -0.1084    1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5008   -0.5154    1.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401    0.2937    1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110   -0.1434   -0.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -0.5226   -0.7527 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.2194    0.6080   -1.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671   -1.6363   -2.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.5060    0.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699   -0.8826    1.5591 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.3002   -1.1917    3.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589   -1.7488    1.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246    0.7608    1.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600    1.1660    0.7698 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.1542    2.2868   -0.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082    1.7335    2.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404   -0.1174    0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184    0.1829   -1.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7347    0.4989   -1.3669 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6788   -0.3804   -0.8042 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6280    0.6289   -0.4977 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8617    0.2875    0.0449 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138    0.6058    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5736    0.1525    1.3992 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9492   -0.4564    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1297   -1.0991   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2469   -1.2082    0.6958 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0947   -1.5952   -1.3919 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0356   -1.5153   -2.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9010   -0.8956   -1.8186 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8768   -0.3680   -0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7240    1.4961   -1.7493 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8844    1.4510   -2.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124    0.9233   -2.5614 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9682   -0.2265   -3.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9314    0.3109    1.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0342    0.1816    3.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5338   -0.6515    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3229   -1.6355    1.3734 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2040   -0.9670   -0.7998 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3344   -0.6579   -3.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5225    0.6073   -3.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8627   -1.1530   -2.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1543    2.6066   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3934    0.4847    2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3622    2.1674    1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3084    1.2763   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128   -0.2045    2.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912   -1.6074    1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5382    0.3712    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224    1.3498    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573   -2.4436   -1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8834   -2.5548    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424    0.9036    2.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631   -0.7071   -1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273    1.0794   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    1.4469   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0744    1.2704    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7758    1.1451    2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9932   -0.5064    0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2711   -2.0093    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1655   -1.9772   -3.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4239    2.5375   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440    2.0239   -1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916    1.6829   -3.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8308   -1.0289   -2.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391    0.2715    3.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6638    0.9611    3.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3571   -0.8580    3.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8006   -1.5265    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7395   -2.4624    1.2377 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 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  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 29 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 10 44  2  0
 44 45  1  0
  5 46  1  0
 46 47  1  0
 46 48  2  0
 48  2  1  0
 44  7  1  0
 42 27  1  0
 39 30  1  0
 39 33  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  6 53  1  0
  6 54  1  0
  8 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 16 60  1  0
 20 61  1  0
 24 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  1
 29 66  1  1
 31 67  1  0
 35 68  1  0
 35 69  1  0
 37 70  1  0
 40 71  1  1
 41 72  1  0
 42 73  1  6
 43 74  1  0
 45 75  1  0
 45 76  1  0
 45 77  1  0
 47 78  1  0
 47 79  1  0
M  CHG  1   7   1
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      34.652 -24.213   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      33.318 -24.983   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      34.652 -22.673   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.984 -24.213   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.318 -21.903   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      31.984 -22.673   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      35.796 -21.642   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      35.170 -20.235   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      33.638 -20.396   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      32.608 -19.252   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.076 -19.413   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      32.928 -17.745   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      30.450 -18.006   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.594 -16.975   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.433 -15.444   0.000  0.00  0.00           C+0
HETATM   16  P   UNK     0      32.518 -13.007   0.000  0.00  0.00           P+0
HETATM   17  O   UNK     0      32.679 -14.539   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      30.987 -13.168   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      34.050 -12.846   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      32.357 -11.476   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0      30.950 -10.849   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0      30.324 -12.256   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      29.544 -10.223   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      31.577  -9.443   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      28.298 -11.128   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      27.393  -9.882   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      29.203 -12.374   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      27.052 -12.033   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      25.645 -11.407   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.399 -12.312   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.992 -11.686   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.659 -12.456   0.000  0.00  0.00           C+0
HETATM   33  S   UNK     0      22.672 -10.179   0.000  0.00  0.00           S+0
HETATM   34  N   UNK     0      20.514 -11.425   0.000  0.00  0.00           N+1
HETATM   35  C   UNK     0      21.141 -10.018   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.498 -13.987   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.008 -11.745   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.977 -10.601   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.471 -10.921   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.453  -9.136   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      15.441  -9.777   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      17.423  -7.992   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      15.917  -8.312   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.886  -7.168   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      15.995 -12.386   0.000  0.00  0.00           N+0
HETATM   46  O   UNK     0      28.944 -17.686   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      30.306 -20.747   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0      35.985 -24.983   0.000  0.00  0.00           N+0
CONECT    1    2    3   48                                                  
CONECT    2    1    4                                                       
CONECT    3    1    7    5                                                  
CONECT    4    2    6                                                       
CONECT    5    6    3    9                                                  
CONECT    6    4    5                                                       
CONECT    7    3    8                                                       
CONECT    8    7    9                                                       
CONECT    9    5    8   10                                                  
CONECT   10   11   12    9                                                  
CONECT   11   10   13   47                                                  
CONECT   12   10   14                                                       
CONECT   13   11   14   46                                                  
CONECT   14   12   13   15                                                  
CONECT   15   14   17                                                       
CONECT   16   17   18   19   20                                             
CONECT   17   16   15                                                       
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20   16   21                                                       
CONECT   21   22   23   24   20                                             
CONECT   22   21                                                            
CONECT   23   21   25                                                       
CONECT   24   21                                                            
CONECT   25   26   27   28   23                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   32   33   30                                                  
CONECT   32   31   34   36                                                  
CONECT   33   31   35                                                       
CONECT   34   32   35   37                                                  
CONECT   35   33   34                                                       
CONECT   36   32                                                            
CONECT   37   34   38                                                       
CONECT   38   39   40   37                                                  
CONECT   39   38   41   45                                                  
CONECT   40   38   42                                                       
CONECT   41   39   43                                                       
CONECT   42   40   43                                                       
CONECT   43   41   42   44                                                  
CONECT   44   43                                                            
CONECT   45   39                                                            
CONECT   46   13                                                            
CONECT   47   11                                                            
CONECT   48    1                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

COMPND    HMDB0013646
HETATM    1  C1  UNL     1     -11.148  -0.333  -3.008  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.485  -0.052  -1.720  1.00  0.00           C  
HETATM    3  N1  UNL     1     -10.116   1.242  -1.508  1.00  0.00           N  
HETATM    4  C3  UNL     1      -9.479   1.595  -0.411  1.00  0.00           C  
HETATM    5  C4  UNL     1      -9.161   0.626   0.586  1.00  0.00           C  
HETATM    6  C5  UNL     1      -8.254   1.121   1.640  1.00  0.00           C  
HETATM    7  N2  UNL     1      -6.871   0.810   1.077  1.00  0.00           N1+
HETATM    8  C6  UNL     1      -6.648   0.884  -0.241  1.00  0.00           C  
HETATM    9  S1  UNL     1      -5.089   0.237  -0.437  1.00  0.00           S  
HETATM   10  C7  UNL     1      -4.772  -0.108   1.233  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.501  -0.515   1.824  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.440   0.294   1.065  1.00  0.00           C  
HETATM   13  O1  UNL     1      -2.611  -0.143  -0.303  1.00  0.00           O  
HETATM   14  P1  UNL     1      -0.964  -0.523  -0.753  1.00  0.00           P  
HETATM   15  O2  UNL     1      -0.219   0.608  -1.107  1.00  0.00           O  
HETATM   16  O3  UNL     1      -1.167  -1.636  -2.044  1.00  0.00           O  
HETATM   17  O4  UNL     1      -0.467  -1.506   0.563  1.00  0.00           O  
HETATM   18  P2  UNL     1       0.670  -0.883   1.559  1.00  0.00           P  
HETATM   19  O5  UNL     1       0.300  -1.192   3.016  1.00  0.00           O  
HETATM   20  O6  UNL     1       2.159  -1.749   1.318  1.00  0.00           O  
HETATM   21  O7  UNL     1       0.925   0.761   1.481  1.00  0.00           O  
HETATM   22  P3  UNL     1       2.360   1.166   0.770  1.00  0.00           P  
HETATM   23  O8  UNL     1       2.154   2.287  -0.212  1.00  0.00           O  
HETATM   24  O9  UNL     1       3.408   1.734   2.047  1.00  0.00           O  
HETATM   25  O10 UNL     1       3.140  -0.117   0.040  1.00  0.00           O  
HETATM   26  C10 UNL     1       3.318   0.183  -1.379  1.00  0.00           C  
HETATM   27  C11 UNL     1       4.735   0.499  -1.367  1.00  0.00           C  
HETATM   28  O11 UNL     1       5.679  -0.380  -0.804  1.00  0.00           O  
HETATM   29  C12 UNL     1       6.628   0.629  -0.498  1.00  0.00           C  
HETATM   30  N3  UNL     1       7.862   0.287   0.045  1.00  0.00           N  
HETATM   31  C13 UNL     1       8.314   0.606   1.275  1.00  0.00           C  
HETATM   32  N4  UNL     1       9.574   0.153   1.399  1.00  0.00           N  
HETATM   33  C14 UNL     1       9.949  -0.456   0.264  1.00  0.00           C  
HETATM   34  C15 UNL     1      11.130  -1.099  -0.150  1.00  0.00           C  
HETATM   35  N5  UNL     1      12.247  -1.208   0.696  1.00  0.00           N  
HETATM   36  N6  UNL     1      11.095  -1.595  -1.392  1.00  0.00           N  
HETATM   37  C16 UNL     1      10.036  -1.515  -2.216  1.00  0.00           C  
HETATM   38  N7  UNL     1       8.901  -0.896  -1.819  1.00  0.00           N  
HETATM   39  C17 UNL     1       8.877  -0.368  -0.573  1.00  0.00           C  
HETATM   40  C18 UNL     1       6.724   1.496  -1.749  1.00  0.00           C  
HETATM   41  O12 UNL     1       7.884   1.451  -2.421  1.00  0.00           O  
HETATM   42  C19 UNL     1       5.512   0.923  -2.561  1.00  0.00           C  
HETATM   43  O13 UNL     1       5.968  -0.226  -3.239  1.00  0.00           O  
HETATM   44  C20 UNL     1      -5.931   0.311   1.831  1.00  0.00           C  
HETATM   45  C21 UNL     1      -6.034   0.182   3.355  1.00  0.00           C  
HETATM   46  C22 UNL     1      -9.534  -0.651   0.381  1.00  0.00           C  
HETATM   47  N8  UNL     1      -9.323  -1.635   1.373  1.00  0.00           N  
HETATM   48  N9  UNL     1     -10.204  -0.967  -0.800  1.00  0.00           N  
HETATM   49  H1  UNL     1     -10.334  -0.658  -3.748  1.00  0.00           H  
HETATM   50  H2  UNL     1     -11.522   0.607  -3.471  1.00  0.00           H  
HETATM   51  H3  UNL     1     -11.863  -1.153  -2.977  1.00  0.00           H  
HETATM   52  H4  UNL     1      -9.154   2.607  -0.182  1.00  0.00           H  
HETATM   53  H5  UNL     1      -8.393   0.485   2.515  1.00  0.00           H  
HETATM   54  H6  UNL     1      -8.362   2.167   1.815  1.00  0.00           H  
HETATM   55  H7  UNL     1      -7.308   1.276  -1.051  1.00  0.00           H  
HETATM   56  H8  UNL     1      -3.413  -0.205   2.851  1.00  0.00           H  
HETATM   57  H9  UNL     1      -3.291  -1.607   1.634  1.00  0.00           H  
HETATM   58  H10 UNL     1      -1.538   0.371   1.477  1.00  0.00           H  
HETATM   59  H11 UNL     1      -2.922   1.350   0.978  1.00  0.00           H  
HETATM   60  H12 UNL     1      -1.657  -2.444  -1.701  1.00  0.00           H  
HETATM   61  H13 UNL     1       1.883  -2.555   0.741  1.00  0.00           H  
HETATM   62  H14 UNL     1       3.542   0.904   2.637  1.00  0.00           H  
HETATM   63  H15 UNL     1       3.063  -0.707  -1.938  1.00  0.00           H  
HETATM   64  H16 UNL     1       2.727   1.079  -1.553  1.00  0.00           H  
HETATM   65  H17 UNL     1       4.842   1.447  -0.659  1.00  0.00           H  
HETATM   66  H18 UNL     1       6.074   1.270   0.266  1.00  0.00           H  
HETATM   67  H19 UNL     1       7.776   1.145   2.067  1.00  0.00           H  
HETATM   68  H20 UNL     1      12.993  -0.506   0.672  1.00  0.00           H  
HETATM   69  H21 UNL     1      12.271  -2.009   1.342  1.00  0.00           H  
HETATM   70  H22 UNL     1      10.166  -1.977  -3.192  1.00  0.00           H  
HETATM   71  H23 UNL     1       6.424   2.538  -1.546  1.00  0.00           H  
HETATM   72  H24 UNL     1       8.544   2.024  -1.959  1.00  0.00           H  
HETATM   73  H25 UNL     1       5.092   1.683  -3.193  1.00  0.00           H  
HETATM   74  H26 UNL     1       5.831  -1.029  -2.649  1.00  0.00           H  
HETATM   75  H27 UNL     1      -5.039   0.271   3.806  1.00  0.00           H  
HETATM   76  H28 UNL     1      -6.664   0.961   3.778  1.00  0.00           H  
HETATM   77  H29 UNL     1      -6.357  -0.858   3.551  1.00  0.00           H  
HETATM   78  H30 UNL     1      -9.801  -1.526   2.321  1.00  0.00           H  
HETATM   79  H31 UNL     1      -8.739  -2.462   1.238  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3    3   48
CONECT    3    4
CONECT    4    5    5   52
CONECT    5    6   46
CONECT    6    7   53   54
CONECT    7    8    8   44
CONECT    8    9   55
CONECT    9   10
CONECT   10   11   44   44
CONECT   11   12   56   57
CONECT   12   13   58   59
CONECT   13   14
CONECT   14   15   15   16   17
CONECT   16   60
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   20   61
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   62
CONECT   25   26
CONECT   26   27   63   64
CONECT   27   28   42   65
CONECT   28   29
CONECT   29   30   40   66
CONECT   30   31   39
CONECT   31   32   32   67
CONECT   32   33
CONECT   33   34   34   39
CONECT   34   35   36
CONECT   35   68   69
CONECT   36   37   37
CONECT   37   38   70
CONECT   38   39   39
CONECT   40   41   42   71
CONECT   41   72
CONECT   42   43   73
CONECT   43   74
CONECT   44   45
CONECT   45   75   76   77
CONECT   46   47   48   48
CONECT   47   78   79
END

HMDB0013646
     RDKit          3D
Adenosine thiamine triphosphate
 79 83  0  0  0  0  0  0  0  0999 V2000
  -11.1478   -0.3332   -3.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4849   -0.0518   -1.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1163    1.2425   -1.5084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4786    1.5947   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1609    0.6258    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2536    1.1213    1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8708    0.8102    1.0773 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.6479    0.8838   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0893    0.2373   -0.4370 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7715   -0.1084    1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5008   -0.5154    1.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401    0.2937    1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110   -0.1434   -0.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -0.5226   -0.7527 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.2194    0.6080   -1.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671   -1.6363   -2.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.5060    0.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699   -0.8826    1.5591 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.3002   -1.1917    3.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589   -1.7488    1.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246    0.7608    1.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600    1.1660    0.7698 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.1542    2.2868   -0.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082    1.7335    2.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404   -0.1174    0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184    0.1829   -1.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7347    0.4989   -1.3669 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6788   -0.3804   -0.8042 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6280    0.6289   -0.4977 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8617    0.2875    0.0449 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3138    0.6058    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5736    0.1525    1.3992 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9492   -0.4564    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1297   -1.0991   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2469   -1.2082    0.6958 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0947   -1.5952   -1.3919 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0356   -1.5153   -2.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9010   -0.8956   -1.8186 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8768   -0.3680   -0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7240    1.4961   -1.7493 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8844    1.4510   -2.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124    0.9233   -2.5614 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9682   -0.2265   -3.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9314    0.3109    1.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0342    0.1816    3.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5338   -0.6515    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3229   -1.6355    1.3734 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2040   -0.9670   -0.7998 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3344   -0.6579   -3.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5225    0.6073   -3.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8627   -1.1530   -2.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1543    2.6066   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3934    0.4847    2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3622    2.1674    1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3084    1.2763   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128   -0.2045    2.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912   -1.6074    1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5382    0.3712    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224    1.3498    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573   -2.4436   -1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8834   -2.5548    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424    0.9036    2.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631   -0.7071   -1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273    1.0794   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    1.4469   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0744    1.2704    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7758    1.1451    2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9932   -0.5064    0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2711   -2.0093    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1655   -1.9772   -3.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4239    2.5375   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440    2.0239   -1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916    1.6829   -3.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8308   -1.0289   -2.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391    0.2715    3.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6638    0.9611    3.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3571   -0.8580    3.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8006   -1.5265    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7395   -2.4624    1.2377 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 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  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 29 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 10 44  2  0
 44 45  1  0
  5 46  1  0
 46 47  1  0
 46 48  2  0
 48  2  1  0
 44  7  1  0
 42 27  1  0
 39 30  1  0
 39 33  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  6 53  1  0
  6 54  1  0
  8 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 16 60  1  0
 20 61  1  0
 24 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  1
 29 66  1  1
 31 67  1  0
 35 68  1  0
 35 69  1  0
 37 70  1  0
 40 71  1  1
 41 72  1  0
 42 73  1  6
 43 74  1  0
 45 75  1  0
 45 76  1  0
 45 77  1  0
 47 78  1  0
 47 79  1  0
M  CHG  1   7   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Adenosine thiamine triphosphoric acid	Generator
AThTP	HMDB
P1,P3-(Adenosine-5'-thiamine) triphosphate	HMDB
Thiaminylated adenosine triphosphate	HMDB

Chemical Formula

C₂₂H₃₁N₉O₁₃P₃S

Average Molecular Weight

754.52

Monoisotopic Molecular Weight

754.097487349

IUPAC Name

3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[({[({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium

Traditional Name

3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[({[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium

CAS Registry Number

30632-11-2

SMILES

CC1=C(CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)SC=[N+]1CC1=CN=C(C)N=C1N

InChI Identifier

InChI=1S/C22H30N9O13P3S/c1-11-15(48-10-30(11)6-13-5-25-12(2)29-19(13)23)3-4-40-45(34,35)43-47(38,39)44-46(36,37)41-7-14-17(32)18(33)22(42-14)31-9-28-16-20(24)26-8-27-21(16)31/h5,8-10,14,17-18,22,32-33H,3-4,6-7H2,1-2H3,(H6-,23,24,25,26,27,29,34,35,36,37,38,39)/p+1/t14-,17+,18+,22-/m1/s1

InChI Key

FGOYXNBJKMNPDH-HPXJRWHBSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside triphosphates. These are purine ribobucleotides with a triphosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside triphosphates

Alternative Parents

Substituents

Purine ribonucleoside triphosphate
Purine ribonucleoside monophosphate
Thiamine-phosphate
Thiamine
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
4,5-disubstituted 1,3-thiazole
Aminopyrimidine
Monoalkyl phosphate
Alkyl phosphate
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Imidolactam
Pyrimidine
Tetrahydrofuran
Heteroaromatic compound
Azole
Thiazole
Imidazole
Secondary alcohol
1,2-diol
Azacycle
Oxacycle
Organoheterocyclic compound
Amine
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Primary amine
Alcohol
Organonitrogen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0013646)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.96 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-9.5	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	0.9	ChemAxon
pKa (Strongest Basic)	5.55	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	323.81 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	165.44 m³·mol⁻¹	ChemAxon
Polarizability	65.43 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	233.472	30932474
DeepCCS	[M-H]-	231.36	30932474
DeepCCS	[M-2H]-	265.075	30932474
DeepCCS	[M+Na]+	239.445	30932474
AllCCS	[M+H]+	244.5	32859911
AllCCS	[M+H-H2O]+	244.4	32859911
AllCCS	[M+NH4]+	244.7	32859911
AllCCS	[M+Na]+	244.7	32859911
AllCCS	[M-H]-	229.1	32859911
AllCCS	[M+Na-2H]-	231.9	32859911
AllCCS	[M+HCOO]-	235.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Adenosine thiamine triphosphate	CC1=C(CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)SC=[N+]1CC1=CN=C(C)N=C1N	6079.3	Standard polar	33892256
Adenosine thiamine triphosphate	CC1=C(CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)SC=[N+]1CC1=CN=C(C)N=C1N	4221.1	Standard non polar	33892256
Adenosine thiamine triphosphate	CC1=C(CCOP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)SC=[N+]1CC1=CN=C(C)N=C1N	6226.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine triphosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0v00-1114290200-95464b3a53c8eef1b69a	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine triphosphate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine triphosphate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine triphosphate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine triphosphate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine triphosphate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine triphosphate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine triphosphate GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine triphosphate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine triphosphate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine triphosphate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine triphosphate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine triphosphate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine triphosphate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine triphosphate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine triphosphate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine triphosphate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine triphosphate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine triphosphate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine triphosphate GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine triphosphate GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine triphosphate GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine triphosphate GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine triphosphate GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine thiamine triphosphate GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine thiamine triphosphate 10V, Positive-QTOF	splash10-000j-0952320100-3b76674a55b11ba80e3d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine thiamine triphosphate 20V, Positive-QTOF	splash10-000i-0940100000-3e5240fd9bb7c9c7d50e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine thiamine triphosphate 40V, Positive-QTOF	splash10-000i-0910000000-ba52b87afd14422984bd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine thiamine triphosphate 10V, Positive-QTOF	splash10-0f79-0900000400-ce006f0213442931cdca	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine thiamine triphosphate 20V, Positive-QTOF	splash10-000i-0900015300-dd59cf64fb1e03402d91	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine thiamine triphosphate 40V, Positive-QTOF	splash10-00di-1900000000-461666413d822df07ae6	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029616

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

CPD0-1095

BiGG ID

Not Available

Wikipedia Link

Adenosine thiamine triphosphate

METLIN ID

Not Available

PubChem Compound

53481914

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Adenosine thiamine triphosphate (HMDB0013646)

MOL for HMDB0013646 (Adenosine thiamine triphosphate)

3D MOL for HMDB0013646 (Adenosine thiamine triphosphate)

3D SDF for HMDB0013646 (Adenosine thiamine triphosphate)

3D-SDF for HMDB0013646 (Adenosine thiamine triphosphate)

PDB for HMDB0013646 (Adenosine thiamine triphosphate)

3D PDB for HMDB0013646 (Adenosine thiamine triphosphate)

SMILES for HMDB0013646 (Adenosine thiamine triphosphate)

INCHI for HMDB0013646 (Adenosine thiamine triphosphate)

Structure for HMDB0013646 (Adenosine thiamine triphosphate)

3D Structure for HMDB0013646 (Adenosine thiamine triphosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra