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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:48:16 UTC

HMDB ID

HMDB0001340

Secondary Accession Numbers

HMDB01340

Metabolite Identification

Common Name

Diguanosine tetraphosphate

Description

Diguanosine tetraphosphate is a diguanosine polyphosphate. Diguanosine polyphosphates (GpnGs) are found in human platelets, among a number of dinucleoside polyphosphates, which vary with respect to the number of phosphate groups and the nucleoside moieties; not only diguanosine polyphosphates (GpnG) are found, but also mixed dinucleoside polyphosphates containing one adenosine and one guanosine moiety (ApnG). The vasoactive nucleotides that can be detected in human plasma contain shorter (n=2-3) and longer (n=4-6) polyphosphate chains. GpnGs have not yet been characterized so far with respect to their effects on kidney vasculature. (PMID: 11159696 , 11682456 , 11115507 ).

Structure

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


  Mrv0541 02231219042D          

 55 60  0  0  1  0            999 V2000
   -6.5082    0.7450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6928    0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0300   -0.5136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9749    1.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6850    1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066    0.5489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3400   -0.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7986   -1.3095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4808    2.0661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9754    2.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775    0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6969   -0.5646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9754   -1.3330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4102   -2.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2618    1.7761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9910    3.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8070    0.6705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010   -0.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4617   -2.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130   -0.9174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897   -0.9135    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310   -0.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897   -0.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209   -1.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076   -0.9135    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157   -0.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076   -0.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076   -1.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430   -0.9135    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663   -0.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430   -0.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430   -1.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897   -0.9135    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3168   -0.9174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897   -0.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897   -1.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089   -0.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009   -0.5646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3477   -0.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9832   -1.3330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0339   -0.5136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8496   -1.3409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4695   -2.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5161    0.7450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3162   -2.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9827    1.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085    1.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106    0.5489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887    2.0661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9832    2.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696    1.7761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949    3.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5796    0.5136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  1  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  1  0  0  0  0
 38 37  1  1  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  6  0  0  0
 41 44  1  1  0  0  0
 42 45  1  6  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
 47 50  2  0  0  0  0
 48 51  1  0  0  0  0
 49 52  2  0  0  0  0
 51 53  1  0  0  0  0
 51 54  2  0  0  0  0
 52 55  1  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 41 42  1  0  0  0  0
 48 50  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

HMDB0001340
     RDKit          3D
Diguanosine tetraphosphate
 83 88  0  0  0  0  0  0  0  0999 V2000
   10.8990   -3.0048    0.9429 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9398   -1.7800    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8784   -0.9601    0.1449 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9627    0.1755   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1316    0.4673   -1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9109    1.6524   -1.8405 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6562    2.0806   -1.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0511    1.1699   -0.7552 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7703    1.3255   -0.2123 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1015    0.1668    0.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0444    0.8289    0.9172 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9689   -0.1309    1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4070   -0.7201    0.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221   -1.8027    0.6923 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.8748   -2.9078    1.5075 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639   -2.4628   -0.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9717   -1.1059    1.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843    0.3409    0.9044 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.7788    1.5194    1.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859    0.5975   -0.6061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013    0.3888    0.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8564   -1.1479    0.7212 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.1161   -2.2439    1.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682   -1.2659    1.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4933   -1.4212   -0.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187   -1.6560   -0.7971 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5155   -2.0725    0.6330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926   -2.9886   -1.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0928   -0.3560   -1.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591    0.1112   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1172   -0.3669   -0.2483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1691   -0.2128    0.5928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0251   -1.2496    0.0574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3929   -0.9212    0.3500 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3899   -1.7784    0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5284   -1.0340    0.7539 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2006    0.2833    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9569    1.4531    0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1833    1.3788    0.9724 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3182    2.6525    0.5772 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0047    2.6582    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3288    3.8965    0.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2700    1.5358    0.2323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8578    0.3401    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8771   -1.1513   -1.4557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4106   -2.3574   -1.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7497   -0.0990   -1.5903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9107   -0.3740   -2.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5510    1.9126   -0.0157 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6388    3.1284    0.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6887    1.9090   -1.0948 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9319    3.1969   -1.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2212   -0.3809   -1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2824   -0.0938   -1.8049 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1055   -1.5098   -0.4642 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0083   -3.3242    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7403   -3.5994    1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2404    3.0065   -1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7841    1.9654    0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5668    1.2298    1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088    0.4348    1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4460   -0.9066    1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -3.3842   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539    1.5804   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385   -0.3343    2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8214   -3.7133   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7480    1.2433   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2197   -0.0918    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0338   -1.5682   -0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6385   -2.1661    0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3412   -2.8541    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8768    3.5371    0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5310    3.9692   -0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5649    4.7710    0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7830   -0.7880   -1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1990   -3.0443   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2366    0.8693   -1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8128    0.4469   -3.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5841    1.7541   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1844    3.0435    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3530    1.2050   -1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5433    3.3034   -2.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8906   -2.1988   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  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  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 33 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 11 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
  5 53  1  0
 53 54  2  0
 53 55  1  0
 55  2  1  0
  8  4  1  0
 51  9  1  0
 47 31  1  0
 44 34  1  0
 44 37  2  0
  1 56  1  0
  1 57  1  0
  7 58  1  0
  9 59  1  1
 11 60  1  1
 12 61  1  0
 12 62  1  0
 16 63  1  0
 20 64  1  0
 24 65  1  0
 28 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  6
 33 70  1  1
 35 71  1  0
 40 72  1  0
 42 73  1  0
 42 74  1  0
 45 75  1  6
 46 76  1  0
 47 77  1  1
 48 78  1  0
 49 79  1  6
 50 80  1  0
 51 81  1  6
 52 82  1  0
 55 83  1  0
M  END


  Mrv0541 02231219042D          

 55 60  0  0  1  0            999 V2000
   -6.5082    0.7450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6928    0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0300   -0.5136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9749    1.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6850    1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066    0.5489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3400   -0.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7986   -1.3095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4808    2.0661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9754    2.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775    0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6969   -0.5646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9754   -1.3330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4102   -2.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2618    1.7761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9910    3.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8070    0.6705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010   -0.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4617   -2.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130   -0.9174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897   -0.9135    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310   -0.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897   -0.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209   -1.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076   -0.9135    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157   -0.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076   -0.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076   -1.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430   -0.9135    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663   -0.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430   -0.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430   -1.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897   -0.9135    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3168   -0.9174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897   -0.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897   -1.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089   -0.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009   -0.5646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3477   -0.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9832   -1.3330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0339   -0.5136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8496   -1.3409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4695   -2.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5161    0.7450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3162   -2.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9827    1.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085    1.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106    0.5489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887    2.0661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9832    2.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696    1.7761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949    3.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5796    0.5136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  1  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  1  0  0  0  0
 38 37  1  1  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  6  0  0  0
 41 44  1  1  0  0  0
 42 45  1  6  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
 47 50  2  0  0  0  0
 48 51  1  0  0  0  0
 49 52  2  0  0  0  0
 51 53  1  0  0  0  0
 51 54  2  0  0  0  0
 52 55  1  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 41 42  1  0  0  0  0
 48 50  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001340

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C3N=C(N)NC4=O)[C@@H](O)[C@H]2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N10O21P4/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(47-17)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(32)12(34)18(48-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1

> <INCHI_KEY>
OLGWXCQXRSSQPO-MHARETSRSA-N

> <FORMULA>
C20H28N10O21P4

> <MOLECULAR_WEIGHT>
868.3858

> <EXACT_MASS>
868.038094056

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
68.35376553724907

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-5.91910503253996

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.0298850595413636

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.49671692208597396

> <JCHEM_PKA_STRONGEST_BASIC>
1.600518008981486

> <JCHEM_POLAR_SURFACE_AREA>
465.33

> <JCHEM_REFRACTIVITY>
168.95479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diguanosine tetraphosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001340
     RDKit          3D
Diguanosine tetraphosphate
 83 88  0  0  0  0  0  0  0  0999 V2000
   10.8990   -3.0048    0.9429 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9398   -1.7800    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8784   -0.9601    0.1449 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9627    0.1755   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1316    0.4673   -1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9109    1.6524   -1.8405 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6562    2.0806   -1.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0511    1.1699   -0.7552 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7703    1.3255   -0.2123 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1015    0.1668    0.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0444    0.8289    0.9172 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9689   -0.1309    1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4070   -0.7201    0.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221   -1.8027    0.6923 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.8748   -2.9078    1.5075 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639   -2.4628   -0.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9717   -1.1059    1.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843    0.3409    0.9044 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.7788    1.5194    1.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859    0.5975   -0.6061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013    0.3888    0.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8564   -1.1479    0.7212 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.1161   -2.2439    1.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682   -1.2659    1.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4933   -1.4212   -0.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187   -1.6560   -0.7971 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5155   -2.0725    0.6330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926   -2.9886   -1.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0928   -0.3560   -1.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591    0.1112   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1172   -0.3669   -0.2483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1691   -0.2128    0.5928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0251   -1.2496    0.0574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3929   -0.9212    0.3500 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3899   -1.7784    0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5284   -1.0340    0.7539 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2006    0.2833    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9569    1.4531    0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1833    1.3788    0.9724 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3182    2.6525    0.5772 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0047    2.6582    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3288    3.8965    0.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2700    1.5358    0.2323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8578    0.3401    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8771   -1.1513   -1.4557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4106   -2.3574   -1.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7497   -0.0990   -1.5903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9107   -0.3740   -2.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5510    1.9126   -0.0157 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6388    3.1284    0.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6887    1.9090   -1.0948 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9319    3.1969   -1.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2212   -0.3809   -1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2824   -0.0938   -1.8049 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1055   -1.5098   -0.4642 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0083   -3.3242    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7403   -3.5994    1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2404    3.0065   -1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7841    1.9654    0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5668    1.2298    1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088    0.4348    1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4460   -0.9066    1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -3.3842   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539    1.5804   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385   -0.3343    2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8214   -3.7133   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7480    1.2433   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2197   -0.0918    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0338   -1.5682   -0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6385   -2.1661    0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3412   -2.8541    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8768    3.5371    0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5310    3.9692   -0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5649    4.7710    0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7830   -0.7880   -1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1990   -3.0443   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2366    0.8693   -1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8128    0.4469   -3.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5841    1.7541   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1844    3.0435    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3530    1.2050   -1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5433    3.3034   -2.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8906   -2.1988   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  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  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 33 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 11 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
  5 53  1  0
 53 54  2  0
 53 55  1  0
 55  2  1  0
  8  4  1  0
 51  9  1  0
 47 31  1  0
 44 34  1  0
 44 37  2  0
  1 56  1  0
  1 57  1  0
  7 58  1  0
  9 59  1  1
 11 60  1  1
 12 61  1  0
 12 62  1  0
 16 63  1  0
 20 64  1  0
 24 65  1  0
 28 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  6
 33 70  1  1
 35 71  1  0
 40 72  1  0
 42 73  1  0
 42 74  1  0
 45 75  1  6
 46 76  1  0
 47 77  1  1
 48 78  1  0
 49 79  1  6
 50 80  1  0
 51 81  1  6
 52 82  1  0
 55 83  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  N   UNK     0     -12.149   1.391   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0     -10.627   1.852   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.256  -0.959   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.020   2.657   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.612   3.462   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -9.346   1.025   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0      -9.968  -0.095   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.824  -2.444   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0     -12.097   3.857   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -9.287   4.120   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.985   1.757   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.768  -1.054   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.287  -2.488   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -11.966  -4.084   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -7.955   3.315   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      -9.317   5.804   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      -7.106   1.252   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -7.282  -0.637   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.329  -3.901   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.184  -1.712   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0      -4.647  -1.705   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0      -3.045  -1.705   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.647  -0.168   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.706  -3.242   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      -1.508  -1.705   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0       0.029  -1.705   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.508  -0.168   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.508  -3.242   0.000  0.00  0.00           O+0
HETATM   29  P   UNK     0       1.574  -1.705   0.000  0.00  0.00           P+0
HETATM   30  O   UNK     0       3.110  -1.705   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.574  -0.168   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.574  -3.242   0.000  0.00  0.00           O+0
HETATM   33  P   UNK     0       4.647  -1.705   0.000  0.00  0.00           P+0
HETATM   34  O   UNK     0       6.191  -1.712   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.647  -0.168   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.647  -3.242   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.297  -0.637   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.775  -1.054   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.982  -0.095   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.302  -2.488   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.263  -0.959   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.919  -2.503   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.343  -3.901   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0      12.163   1.391   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0      11.790  -4.172   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.685   1.859   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.034   2.657   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.656   3.367   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0       9.353   1.025   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      12.112   3.857   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       9.302   4.120   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.992   1.757   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0       7.970   3.315   0.000  0.00  0.00           N+0
HETATM   54  O   UNK     0       9.324   5.679   0.000  0.00  0.00           O+0
HETATM   55  N   UNK     0       6.682   0.959   0.000  0.00  0.00           N+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10    9                                                  
CONECT    6    2   11                                                       
CONECT    7    3   12                                                       
CONECT    8    3   13   14                                                  
CONECT    9    4    5                                                       
CONECT   10    5   15   16                                                  
CONECT   11    6   17   15                                                  
CONECT   12    7   18   13                                                  
CONECT   13    8   19   12                                                  
CONECT   14    8                                                            
CONECT   15   10   11                                                       
CONECT   16   10                                                            
CONECT   17   11                                                            
CONECT   18   12   20                                                       
CONECT   19   13                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21   25                                                       
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   22   26   27   28                                             
CONECT   26   25   29                                                       
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29   26   30   31   32                                             
CONECT   30   29   33                                                       
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   30   34   35   36                                             
CONECT   34   33   37                                                       
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38   41                                                       
CONECT   40   38   42   43                                                  
CONECT   41   39   44   42                                                  
CONECT   42   40   45   41                                                  
CONECT   43   40                                                            
CONECT   44   41   46   47                                                  
CONECT   45   42                                                            
CONECT   46   44   48   49                                                  
CONECT   47   44   50                                                       
CONECT   48   46   51   50                                                  
CONECT   49   46   52                                                       
CONECT   50   47   48                                                       
CONECT   51   48   53   54                                                  
CONECT   52   49   55   53                                                  
CONECT   53   51   52                                                       
CONECT   54   51                                                            
CONECT   55   52                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

COMPND    HMDB0001340
HETATM    1  N1  UNL     1      10.899  -3.005   0.943  1.00  0.00           N  
HETATM    2  C1  UNL     1      10.940  -1.780   0.188  1.00  0.00           C  
HETATM    3  N2  UNL     1       9.878  -0.960   0.145  1.00  0.00           N  
HETATM    4  C2  UNL     1       9.963   0.176  -0.570  1.00  0.00           C  
HETATM    5  C3  UNL     1      11.132   0.467  -1.242  1.00  0.00           C  
HETATM    6  N3  UNL     1      10.911   1.652  -1.840  1.00  0.00           N  
HETATM    7  C4  UNL     1       9.656   2.081  -1.547  1.00  0.00           C  
HETATM    8  N4  UNL     1       9.051   1.170  -0.755  1.00  0.00           N  
HETATM    9  C5  UNL     1       7.770   1.325  -0.212  1.00  0.00           C  
HETATM   10  O1  UNL     1       7.102   0.167   0.210  1.00  0.00           O  
HETATM   11  C6  UNL     1       6.044   0.829   0.917  1.00  0.00           C  
HETATM   12  C7  UNL     1       4.969  -0.131   1.333  1.00  0.00           C  
HETATM   13  O2  UNL     1       4.407  -0.720   0.218  1.00  0.00           O  
HETATM   14  P1  UNL     1       3.222  -1.803   0.692  1.00  0.00           P  
HETATM   15  O3  UNL     1       3.875  -2.908   1.508  1.00  0.00           O  
HETATM   16  O4  UNL     1       2.564  -2.463  -0.743  1.00  0.00           O  
HETATM   17  O5  UNL     1       1.972  -1.106   1.569  1.00  0.00           O  
HETATM   18  P2  UNL     1       1.484   0.341   0.904  1.00  0.00           P  
HETATM   19  O6  UNL     1       1.779   1.519   1.830  1.00  0.00           O  
HETATM   20  O7  UNL     1       2.186   0.597  -0.606  1.00  0.00           O  
HETATM   21  O8  UNL     1      -0.201   0.389   0.678  1.00  0.00           O  
HETATM   22  P3  UNL     1      -0.856  -1.148   0.721  1.00  0.00           P  
HETATM   23  O9  UNL     1       0.116  -2.244   1.012  1.00  0.00           O  
HETATM   24  O10 UNL     1      -2.068  -1.266   1.922  1.00  0.00           O  
HETATM   25  O11 UNL     1      -1.493  -1.421  -0.841  1.00  0.00           O  
HETATM   26  P4  UNL     1      -3.119  -1.656  -0.797  1.00  0.00           P  
HETATM   27  O12 UNL     1      -3.516  -2.073   0.633  1.00  0.00           O  
HETATM   28  O13 UNL     1      -3.493  -2.989  -1.841  1.00  0.00           O  
HETATM   29  O14 UNL     1      -4.093  -0.356  -1.230  1.00  0.00           O  
HETATM   30  C8  UNL     1      -4.759   0.111  -0.024  1.00  0.00           C  
HETATM   31  C9  UNL     1      -6.117  -0.367  -0.248  1.00  0.00           C  
HETATM   32  O15 UNL     1      -7.169  -0.213   0.593  1.00  0.00           O  
HETATM   33  C10 UNL     1      -8.025  -1.250   0.057  1.00  0.00           C  
HETATM   34  N5  UNL     1      -9.393  -0.921   0.350  1.00  0.00           N  
HETATM   35  C11 UNL     1     -10.390  -1.778   0.572  1.00  0.00           C  
HETATM   36  N6  UNL     1     -11.528  -1.034   0.754  1.00  0.00           N  
HETATM   37  C12 UNL     1     -11.201   0.283   0.640  1.00  0.00           C  
HETATM   38  C13 UNL     1     -11.957   1.453   0.739  1.00  0.00           C  
HETATM   39  O16 UNL     1     -13.183   1.379   0.972  1.00  0.00           O  
HETATM   40  N7  UNL     1     -11.318   2.653   0.577  1.00  0.00           N  
HETATM   41  C14 UNL     1     -10.005   2.658   0.332  1.00  0.00           C  
HETATM   42  N8  UNL     1      -9.329   3.897   0.199  1.00  0.00           N  
HETATM   43  N9  UNL     1      -9.270   1.536   0.232  1.00  0.00           N  
HETATM   44  C15 UNL     1      -9.858   0.340   0.386  1.00  0.00           C  
HETATM   45  C16 UNL     1      -7.877  -1.151  -1.456  1.00  0.00           C  
HETATM   46  O17 UNL     1      -7.411  -2.357  -1.962  1.00  0.00           O  
HETATM   47  C17 UNL     1      -6.750  -0.099  -1.590  1.00  0.00           C  
HETATM   48  O18 UNL     1      -5.911  -0.374  -2.659  1.00  0.00           O  
HETATM   49  C18 UNL     1       5.551   1.913  -0.016  1.00  0.00           C  
HETATM   50  O19 UNL     1       5.639   3.128   0.668  1.00  0.00           O  
HETATM   51  C19 UNL     1       6.689   1.909  -1.095  1.00  0.00           C  
HETATM   52  O20 UNL     1       6.932   3.197  -1.516  1.00  0.00           O  
HETATM   53  C20 UNL     1      12.221  -0.381  -1.191  1.00  0.00           C  
HETATM   54  O21 UNL     1      13.282  -0.094  -1.805  1.00  0.00           O  
HETATM   55  N10 UNL     1      12.106  -1.510  -0.464  1.00  0.00           N  
HETATM   56  H1  UNL     1      10.008  -3.324   1.371  1.00  0.00           H  
HETATM   57  H2  UNL     1      11.740  -3.599   1.084  1.00  0.00           H  
HETATM   58  H3  UNL     1       9.240   3.007  -1.908  1.00  0.00           H  
HETATM   59  H4  UNL     1       7.784   1.965   0.748  1.00  0.00           H  
HETATM   60  H5  UNL     1       6.567   1.230   1.821  1.00  0.00           H  
HETATM   61  H6  UNL     1       4.209   0.435   1.876  1.00  0.00           H  
HETATM   62  H7  UNL     1       5.446  -0.907   1.984  1.00  0.00           H  
HETATM   63  H8  UNL     1       2.292  -3.384  -0.617  1.00  0.00           H  
HETATM   64  H9  UNL     1       2.154   1.580  -0.755  1.00  0.00           H  
HETATM   65  H10 UNL     1      -2.238  -0.334   2.215  1.00  0.00           H  
HETATM   66  H11 UNL     1      -3.821  -3.713  -1.255  1.00  0.00           H  
HETATM   67  H12 UNL     1      -4.748   1.243  -0.157  1.00  0.00           H  
HETATM   68  H13 UNL     1      -4.220  -0.092   0.869  1.00  0.00           H  
HETATM   69  H14 UNL     1      -6.034  -1.568  -0.276  1.00  0.00           H  
HETATM   70  H15 UNL     1      -7.639  -2.166   0.489  1.00  0.00           H  
HETATM   71  H16 UNL     1     -10.341  -2.854   0.611  1.00  0.00           H  
HETATM   72  H17 UNL     1     -11.877   3.537   0.644  1.00  0.00           H  
HETATM   73  H18 UNL     1      -8.531   3.969  -0.465  1.00  0.00           H  
HETATM   74  H19 UNL     1      -9.565   4.771   0.734  1.00  0.00           H  
HETATM   75  H20 UNL     1      -8.783  -0.788  -1.964  1.00  0.00           H  
HETATM   76  H21 UNL     1      -7.199  -3.044  -1.250  1.00  0.00           H  
HETATM   77  H22 UNL     1      -7.237   0.869  -1.658  1.00  0.00           H  
HETATM   78  H23 UNL     1      -5.813   0.447  -3.209  1.00  0.00           H  
HETATM   79  H24 UNL     1       4.584   1.754  -0.456  1.00  0.00           H  
HETATM   80  H25 UNL     1       6.184   3.043   1.489  1.00  0.00           H  
HETATM   81  H26 UNL     1       6.353   1.205  -1.858  1.00  0.00           H  
HETATM   82  H27 UNL     1       6.543   3.303  -2.415  1.00  0.00           H  
HETATM   83  H28 UNL     1      12.891  -2.199  -0.396  1.00  0.00           H  
CONECT    1    2   56   57
CONECT    2    3    3   55
CONECT    3    4
CONECT    4    5    5    8
CONECT    5    6   53
CONECT    6    7    7
CONECT    7    8   58
CONECT    8    9
CONECT    9   10   51   59
CONECT   10   11
CONECT   11   12   49   60
CONECT   12   13   61   62
CONECT   13   14
CONECT   14   15   15   16   17
CONECT   16   63
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   20   64
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   65
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   28   66
CONECT   29   30
CONECT   30   31   67   68
CONECT   31   32   47   69
CONECT   32   33
CONECT   33   34   45   70
CONECT   34   35   44
CONECT   35   36   36   71
CONECT   36   37
CONECT   37   38   44   44
CONECT   38   39   39   40
CONECT   40   41   72
CONECT   41   42   43   43
CONECT   42   73   74
CONECT   43   44
CONECT   45   46   47   75
CONECT   46   76
CONECT   47   48   77
CONECT   48   78
CONECT   49   50   51   79
CONECT   50   80
CONECT   51   52   81
CONECT   52   82
CONECT   53   54   54   55
CONECT   55   83
END

HMDB0001340
     RDKit          3D
Diguanosine tetraphosphate
 83 88  0  0  0  0  0  0  0  0999 V2000
   10.8990   -3.0048    0.9429 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9398   -1.7800    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8784   -0.9601    0.1449 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9627    0.1755   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1316    0.4673   -1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9109    1.6524   -1.8405 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6562    2.0806   -1.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0511    1.1699   -0.7552 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7703    1.3255   -0.2123 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1015    0.1668    0.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0444    0.8289    0.9172 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9689   -0.1309    1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4070   -0.7201    0.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221   -1.8027    0.6923 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.8748   -2.9078    1.5075 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639   -2.4628   -0.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9717   -1.1059    1.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843    0.3409    0.9044 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.7788    1.5194    1.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859    0.5975   -0.6061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013    0.3888    0.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8564   -1.1479    0.7212 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.1161   -2.2439    1.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682   -1.2659    1.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4933   -1.4212   -0.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187   -1.6560   -0.7971 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5155   -2.0725    0.6330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926   -2.9886   -1.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0928   -0.3560   -1.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591    0.1112   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1172   -0.3669   -0.2483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1691   -0.2128    0.5928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0251   -1.2496    0.0574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3929   -0.9212    0.3500 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3899   -1.7784    0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5284   -1.0340    0.7539 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2006    0.2833    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9569    1.4531    0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1833    1.3788    0.9724 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3182    2.6525    0.5772 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0047    2.6582    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3288    3.8965    0.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2700    1.5358    0.2323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8578    0.3401    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8771   -1.1513   -1.4557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4106   -2.3574   -1.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7497   -0.0990   -1.5903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9107   -0.3740   -2.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5510    1.9126   -0.0157 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6388    3.1284    0.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6887    1.9090   -1.0948 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9319    3.1969   -1.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2212   -0.3809   -1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2824   -0.0938   -1.8049 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1055   -1.5098   -0.4642 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0083   -3.3242    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7403   -3.5994    1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2404    3.0065   -1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7841    1.9654    0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5668    1.2298    1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088    0.4348    1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4460   -0.9066    1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -3.3842   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539    1.5804   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385   -0.3343    2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8214   -3.7133   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7480    1.2433   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2197   -0.0918    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0338   -1.5682   -0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6385   -2.1661    0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3412   -2.8541    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8768    3.5371    0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5310    3.9692   -0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5649    4.7710    0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7830   -0.7880   -1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1990   -3.0443   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2366    0.8693   -1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8128    0.4469   -3.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5841    1.7541   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1844    3.0435    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3530    1.2050   -1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5433    3.3034   -2.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8906   -2.1988   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  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  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 33 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 11 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
  5 53  1  0
 53 54  2  0
 53 55  1  0
 55  2  1  0
  8  4  1  0
 51  9  1  0
 47 31  1  0
 44 34  1  0
 44 37  2  0
  1 56  1  0
  1 57  1  0
  7 58  1  0
  9 59  1  1
 11 60  1  1
 12 61  1  0
 12 62  1  0
 16 63  1  0
 20 64  1  0
 24 65  1  0
 28 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  6
 33 70  1  1
 35 71  1  0
 40 72  1  0
 42 73  1  0
 42 74  1  0
 45 75  1  6
 46 76  1  0
 47 77  1  1
 48 78  1  0
 49 79  1  6
 50 80  1  0
 51 81  1  6
 52 82  1  0
 55 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(PPG)2	ChEBI
Bis(5'-guanosyl) tetraphosphate	ChEBI
Bis(guanylyl) diphosphate	ChEBI
g(5')P4(5')g	ChEBI
GP4g	ChEBI
GPPPPG	ChEBI
Guanosine(5')tetraphospho(5')guanosine	ChEBI
P1,P4-Bis(5'-guanosyl) tetraphosphate	ChEBI
Bis(5'-guanosyl) tetraphosphoric acid	Generator
Bis(guanylyl) diphosphoric acid	Generator
P1,P4-Bis(5'-guanosyl) tetraphosphoric acid	Generator
Diguanosine tetraphosphoric acid	Generator
[5-(2-Amino-6-hydroxy-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-[[[[5-(2-amino-6-hydroxy-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-phosphinic acid	HMDB

Chemical Formula

C₂₀H₂₈N₁₀O₂₁P₄

Average Molecular Weight

868.3858

Monoisotopic Molecular Weight

868.038094056

IUPAC Name

{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy})phosphinic acid

Traditional Name

diguanosine tetraphosphate

CAS Registry Number

4130-19-2

SMILES

NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C3N=C(N)NC4=O)[C@@H](O)[C@H]2O)C(=O)N1

InChI Identifier

InChI=1S/C20H28N10O21P4/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(47-17)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(32)12(34)18(48-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1

InChI Key

OLGWXCQXRSSQPO-MHARETSRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

(5'->5')-dinucleotides

Sub Class

Not Available

Direct Parent

(5'->5')-dinucleotides

Alternative Parents

Substituents

(5'->5')-dinucleotide
Purine ribonucleoside polyphosphate
Purine nucleotide sugar
Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-oxopurine
Hypoxanthine
Monosaccharide phosphate
Imidazopyrimidine
Purine
Pyrimidone
Monoalkyl phosphate
Aminopyrimidine
Pyrimidine
Alkyl phosphate
Phosphoric acid ester
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Tetrahydrofuran
Vinylogous amide
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Organic nitrogen compound
Amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary amine
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

guanosine 5'-phosphate (CHEBI:15883 )
purine ribonucleoside 5'-tetraphosphate (CHEBI:15883 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0001340)

Source

Endogenous

Endogenous (HMDB: HMDB0001340)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Naturally occurring process

Biological process

Biochemical pathway

Disease pathway

Xanthinuria Type II (PathBank: SMP0120578)
Gout or Kelley-Seegmiller Syndrome (PathBank: SMP0120709)
Xanthine Dehydrogenase Deficiency (Xanthinuria) (PathBank: SMP0120717)
Mitochondrial DNA Depletion Syndrome (PathBank: SMP0120820)
Adenylosuccinate Lyase Deficiency (PathBank: SMP0120670)
AICA-Ribosiduria (PathBank: SMP0120673)
Purine Nucleoside Phosphorylase Deficiency (PathBank: SMP0120756)
Adenine Phosphoribosyltransferase Deficiency (APRT) (PathBank: SMP0120819)
Myoadenylate Deaminase Deficiency (PathBank: SMP0120821)
Adenosine Deaminase Deficiency (PathBank: SMP0120448)
Lesch-Nyhan Syndrome (LNS) (PathBank: SMP0120508)
Molybdenum Cofactor Deficiency (PathBank: SMP0120752)
Xanthinuria Type I (PathBank: SMP0120577)
Mitochondrial DNA Depletion Syndrome (PathBank: SMP0000536)

Metabolic pathway

Purine Metabolism (PathBank: SMP0063668)

Drug action pathway

Azathioprine Action Pathway (PathBank: SMP0000427)
Mercaptopurine Action Pathway (PathBank: SMP0000428)
Thioguanine Action Pathway (PathBank: SMP0000430)

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	11 g/L	ALOGPS
logP	-0.18	ALOGPS
logP	-5.9	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	0.5	ChemAxon
pKa (Strongest Basic)	1.6	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	465.33 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	168.95 m³·mol⁻¹	ChemAxon
Polarizability	68.35 Å³	ChemAxon
Number of Rings	6	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
AllCCS	[M+H]+	245.261	32859911
AllCCS	[M-H]-	246.41	32859911
DeepCCS	[M+H]+	238.639	30932474
DeepCCS	[M-H]-	236.743	30932474
DeepCCS	[M-2H]-	270.347	30932474
DeepCCS	[M+Na]+	244.417	30932474
AllCCS	[M+H]+	245.3	32859911
AllCCS	[M+H-H2O]+	245.5	32859911
AllCCS	[M+NH4]+	245.0	32859911
AllCCS	[M+Na]+	244.9	32859911
AllCCS	[M-H]-	246.4	32859911
AllCCS	[M+Na-2H]-	249.3	32859911
AllCCS	[M+HCOO]-	252.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.13 minutes	32390414
Predicted by Siyang on May 30, 2022	12.8595 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.71 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	643.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	592.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	253.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	30.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	191.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	79.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	397.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	383.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1064.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	681.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	166.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	876.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	242.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	414.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1191.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	511.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	847.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diguanosine tetraphosphate	NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C3N=C(N)NC4=O)[C@@H](O)[C@H]2O)C(=O)N1	6083.6	Standard polar	33892256
Diguanosine tetraphosphate	NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C3N=C(N)NC4=O)[C@@H](O)[C@H]2O)C(=O)N1	3967.1	Standard non polar	33892256
Diguanosine tetraphosphate	NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C3N=C(N)NC4=O)[C@@H](O)[C@H]2O)C(=O)N1	7689.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine tetraphosphate 10V, Positive-QTOF	splash10-0udi-0910110030-a6bd659122b84da65d3f	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine tetraphosphate 20V, Positive-QTOF	splash10-0udi-0900000000-c04b5e08bc949915c2fd	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine tetraphosphate 40V, Positive-QTOF	splash10-0udi-0900000000-de8f07c2ed0e9f17f0ee	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine tetraphosphate 10V, Negative-QTOF	splash10-0gb9-0700011090-f69c78a4b50e25f0eb5c	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine tetraphosphate 20V, Negative-QTOF	splash10-0udi-0900010000-b766f54c386c57ea4bcd	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine tetraphosphate 40V, Negative-QTOF	splash10-0udi-2915010000-506add7a25f1233ab648	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine tetraphosphate 10V, Positive-QTOF	splash10-0udi-0900000020-b1759ae61121c874c253	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine tetraphosphate 20V, Positive-QTOF	splash10-0udi-0900000020-ad098ec0ac59f44f6bc6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine tetraphosphate 40V, Positive-QTOF	splash10-0udr-0900100000-91fc747e55e03728ef79	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine tetraphosphate 10V, Negative-QTOF	splash10-014i-0000000090-cb93d23c88ced7dae5b0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine tetraphosphate 20V, Negative-QTOF	splash10-0gb9-0400020390-175e627e05080096994a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine tetraphosphate 40V, Negative-QTOF	splash10-0pbc-0510390050-039fd4c9138a3432cc17	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Purine metabolism	Not Available
Adenosine Deaminase Deficiency		Not Available
Adenylosuccinate Lyase Deficiency		Not Available
Gout or Kelley-Seegmiller Syndrome		Not Available
Lesch-Nyhan Syndrome (LNS)		Not Available

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

FDB031082

KNApSAcK ID

Not Available

Chemspider ID

144813

KEGG Compound ID

C01261

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

4175

PubChem Compound

165186

PDB ID

Not Available

ChEBI ID

15883

Food Biomarker Ontology

Not Available

VMH ID

M02671

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

van der Giet M, Westhoff T, Cinkilic O, Jankowski J, Schluter H, Zidek W, Tepel M: The critical role of adenosine and guanosine in the affinity of dinucleoside polyphosphates to P(2X)-receptors in the isolated perfused rat kidney. Br J Pharmacol. 2001 Jan;132(2):467-74. [PubMed:11159696 ]
Ralevic V, Jankowski J, Schluter H: Structure-activity relationships of diadenosine polyphosphates (Ap(n)As), adenosine polyphospho guanosines (Ap(n)Gs) and guanosine polyphospho guanosines (Gp(n)Gs) at P2 receptors in the rat mesenteric arterial bed. Br J Pharmacol. 2001 Nov;134(5):1073-83. [PubMed:11682456 ]
Jankowski J, Hagemann J, Tepel M, van Der Giet M, Stephan N, Henning L, Gouni-Berthold I, Sachinidis A, Zidek W, Schluter H: Dinucleotides as growth-promoting extracellular mediators. Presence of dinucleoside diphosphates Ap2A, Ap2G, and Gp2G in releasable granules of platelets. J Biol Chem. 2001 Mar 23;276(12):8904-9. Epub 2000 Dec 13. [PubMed:11115507 ]

Enzymes

Enzyme Details

1. Bis(5'-nucleosyl)-tetraphosphatase [asymmetrical]

General function:: Involved in hydrolase activity
Specific function:: Asymmetrically hydrolyzes Ap4A to yield AMP and ATP. Plays a major role in maintaining homeostasis.
Gene Name:: NUDT2
Uniprot ID:: P50583
Molecular weight:: 16829.09

Reactions

Diguanosine tetraphosphate + Water → Guanosine triphosphate + Guanosine monophosphate	details

Showing metabocard for Diguanosine tetraphosphate (HMDB0001340)

MOL for HMDB0001340 (Diguanosine tetraphosphate)

3D MOL for HMDB0001340 (Diguanosine tetraphosphate)

3D SDF for HMDB0001340 (Diguanosine tetraphosphate)

3D-SDF for HMDB0001340 (Diguanosine tetraphosphate)

PDB for HMDB0001340 (Diguanosine tetraphosphate)

3D PDB for HMDB0001340 (Diguanosine tetraphosphate)

SMILES for HMDB0001340 (Diguanosine tetraphosphate)

INCHI for HMDB0001340 (Diguanosine tetraphosphate)

Structure for HMDB0001340 (Diguanosine tetraphosphate)

3D Structure for HMDB0001340 (Diguanosine tetraphosphate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions