MiMeDB: Showing metabocard for P1,P4-Bis(5'-guanosyl) tetraphosphate (MMDBc0030327)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 00:03:40 UTC

Update Date

2024-04-30 19:45:13 UTC

Metabolite ID

MMDBc0030327

Metabolite Identification

Common Name

P1,P4-Bis(5'-guanosyl) tetraphosphate

Description

Diguanosine tetraphosphate is a diguanosine polyphosphate. It consists of two guanosines joined by a chain of 4 phosphates.

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>
MMDBc0030327

> <DATABASE_NAME>
MIME

> <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
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 14 15  2  0
 14 16  1  0
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 17 18  1  0
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 25 26  1  0
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  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
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M  END

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

Molecular Formula

C₂₀H₂₈N₁₀O₂₁P₄

Average Mass

868.3858

Monoisotopic Mass

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 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted 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

Spectra

Not Available

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192263	Bis(5'-nucleosyl)-tetraphosphatase [asymmetrical]	Unknown	P50583	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown
Eukaryota/Fungi	Ascomycota	2	Human feces; Human saliva	Unknown
Bacteria/Eubacteria	Firmicutes	25	Human feces; Human

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0001340

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

References

Synthesis Reference

Not Available

General References

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. doi: 10.1074/jbc.M009527200. Epub 2000 Dec 13. [PubMed:11115507 ]
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. doi: 10.1038/sj.bjp.0703817. [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. doi: 10.1038/sj.bjp.0704341. [PubMed:11682456 ]

Showing metabocard for P1,P4-Bis(5'-guanosyl) tetraphosphate (MMDBc0030327)

MOL for #<Metabolite:0x00007f923401de70>

3D MOL for #<Metabolite:0x00007f923401de70>

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3D-SDF for #<Metabolite:0x00007f923401de70>

PDB for #<Metabolite:0x00007f923401de70>

3D PDB for #<Metabolite:0x00007f923401de70>

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Structure for #<Metabolite:0x00007f923401de70>

3D Structure for #<Metabolite:0x00007f923401de70>