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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:45:33 UTC

Update Date

2021-09-26 22:59:59 UTC

HMDB ID

HMDB0249254

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bis(adenosine)-5'-pentaphosphate

Description

Bis(adenosine)-5'-pentaphosphate 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. Based on a literature review a small amount of articles have been published on Bis(adenosine)-5'-pentaphosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bis(adenosine)-5'-pentaphosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bis(adenosine)-5'-pentaphosphate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112105452D          

 57 62  0  0  0  0            999 V2000
   -9.0262   13.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4131   12.5232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5846   11.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3693   11.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9823   12.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8108   12.8203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7670   11.7584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3693   10.6363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5846   10.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0997   11.0488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2747   11.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7898   11.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0052   11.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0052   10.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7898   10.3814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3377   10.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4240    9.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7565    8.8460    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2414    8.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2716    9.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0891    8.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1753    7.5406    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9958    7.6268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548    7.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2616    6.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941    6.2352    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790    5.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1092    6.9026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267    5.7503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129    4.9298    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334    5.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924    4.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991    4.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317    3.6244    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166    2.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468    4.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    3.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3377   11.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0447   12.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 47 52  1  0  0  0  0
 52 53  1  0  0  0  0
 41 54  1  0  0  0  0
 40 55  1  0  0  0  0
 13 56  1  0  0  0  0
 12 57  1  0  0  0  0
M  END

HMDB0249254
     RDKit          3D
Bis(adenosine)-5'-pentaphosphate
 86 91  0  0  0  0  0  0  0  0999 V2000
  -13.7967    1.8519    1.0295 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7343    1.5962    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7562    2.0547   -1.1468 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7551    1.8361   -2.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6652    1.1249   -1.6662 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5784    0.6313   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6195    0.8757    0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3092    0.2990    1.6405 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0872   -0.2872    1.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6463   -0.0816    0.2449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3671   -0.4367   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3832    0.0477    0.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3552   -0.7792    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3242   -0.6667    1.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8324    0.6865    1.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968    0.3578    0.9802 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.3178    0.1330   -0.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6959   -1.0939    1.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751    1.6165    1.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625    1.3312   -0.1219 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.1302    2.5762   -0.1757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7197    1.1173   -1.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010    0.0109    0.3598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2007   -1.3866   -0.5091 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4753   -2.5753    0.4616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618   -1.3979   -1.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -1.7984   -1.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772   -1.4874    0.3028 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.2406   -2.7590    0.4059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -1.4868    1.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824   -0.1898    0.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976    1.1586    1.0113 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.0301    2.4170    0.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025    1.1795    2.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0464    1.2583    1.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6303    1.0620    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0765    0.8037    0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8664    1.7275    0.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8489    2.1498   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9483    1.2098   -0.1358 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9964    1.2935   -1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8219    0.2646   -0.8067 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3492   -0.5062    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8037   -1.6920    0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0377   -2.2339    0.2580 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0982   -2.2579    1.7352 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9561   -1.6741    2.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5154   -0.5511    1.5855 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1723    0.0981    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1762    1.9801   -1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1429    2.8630   -1.6619 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6146    0.5725   -1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6194    0.2032   -2.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8169   -2.1536    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9043   -2.9932    1.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1472   -1.8860   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1691   -2.6872   -0.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0936    1.1598    1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3023    2.7586    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7916    2.2009   -3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5639   -0.8369    2.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1286    0.1047   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8119   -0.4104   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8600   -0.6414    2.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5398   -1.3523    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926   -1.8667    0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862    1.4119   -2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0438   -2.0003   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367   -1.1762    2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320    1.8836    3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0195    0.2860   -0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    2.0202   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2152   -0.1863    0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1534    3.1759    0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0835    2.1060   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0858   -2.7244   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8919   -2.1315    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3858   -2.1806    2.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9102    1.9766   -2.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4618    3.7598   -1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4154   -0.1658   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    0.8965   -2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0939   -2.6002   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9888   -3.3621    1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9797   -2.1024   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4198   -3.3295   -0.8167 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 39 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 13 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
  7  2  1  0
 56 11  1  0
 10  6  1  0
 52 37  1  0
 49 40  1  0
 49 43  1  0
  1 58  1  0
  1 59  1  0
  4 60  1  0
  9 61  1  0
 11 62  1  0
 13 63  1  0
 14 64  1  0
 14 65  1  0
 18 66  1  0
 22 67  1  0
 26 68  1  0
 30 69  1  0
 34 70  1  0
 36 71  1  0
 36 72  1  0
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 41 75  1  0
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 50 79  1  0
 51 80  1  0
 52 81  1  0
 53 82  1  0
 54 83  1  0
 55 84  1  0
 56 85  1  0
 57 86  1  0
M  END


  Mrv1652309112105452D          

 57 62  0  0  0  0            999 V2000
   -9.0262   13.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4131   12.5232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5846   11.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3693   11.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9823   12.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8108   12.8203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7670   11.7584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3693   10.6363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5846   10.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0997   11.0488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2747   11.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7898   11.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0052   11.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0052   10.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7898   10.3814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3377   10.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4240    9.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7565    8.8460    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2414    8.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2716    9.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0891    8.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1753    7.5406    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9958    7.6268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548    7.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2616    6.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941    6.2352    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790    5.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1092    6.9026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267    5.7503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129    4.9298    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334    5.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924    4.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991    4.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317    3.6244    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166    2.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468    4.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    3.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3377   11.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0447   12.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 47 52  1  0  0  0  0
 52 53  1  0  0  0  0
 41 54  1  0  0  0  0
 40 55  1  0  0  0  0
 13 56  1  0  0  0  0
 12 57  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249254

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C2N=CN=C3N)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)

> <INCHI_KEY>
OIMACDRJUANHTJ-UHFFFAOYSA-N

> <FORMULA>
C20H29N10O22P5

> <MOLECULAR_WEIGHT>
916.369

> <EXACT_MASS>
916.014597604

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
71.8703108200635

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-10.562016684696898

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.2123833964856963

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.40868750836496437

> <JCHEM_PKA_STRONGEST_BASIC>
4.285039598093347

> <JCHEM_POLAR_SURFACE_AREA>
480.50000000000006

> <JCHEM_REFRACTIVITY>
176.97670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis[({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249254
     RDKit          3D
Bis(adenosine)-5'-pentaphosphate
 86 91  0  0  0  0  0  0  0  0999 V2000
  -13.7967    1.8519    1.0295 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7343    1.5962    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7562    2.0547   -1.1468 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7551    1.8361   -2.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6652    1.1249   -1.6662 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5784    0.6313   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6195    0.8757    0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3092    0.2990    1.6405 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0872   -0.2872    1.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6463   -0.0816    0.2449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3671   -0.4367   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3832    0.0477    0.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3552   -0.7792    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3242   -0.6667    1.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8324    0.6865    1.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968    0.3578    0.9802 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.3178    0.1330   -0.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6959   -1.0939    1.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751    1.6165    1.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625    1.3312   -0.1219 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.1302    2.5762   -0.1757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7197    1.1173   -1.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010    0.0109    0.3598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2007   -1.3866   -0.5091 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4753   -2.5753    0.4616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618   -1.3979   -1.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -1.7984   -1.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772   -1.4874    0.3028 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.2406   -2.7590    0.4059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -1.4868    1.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824   -0.1898    0.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976    1.1586    1.0113 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.0301    2.4170    0.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025    1.1795    2.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0464    1.2583    1.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6303    1.0620    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0765    0.8037    0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8664    1.7275    0.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8489    2.1498   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9483    1.2098   -0.1358 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9964    1.2935   -1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8219    0.2646   -0.8067 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3492   -0.5062    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8037   -1.6920    0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0377   -2.2339    0.2580 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0982   -2.2579    1.7352 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9561   -1.6741    2.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5154   -0.5511    1.5855 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1723    0.0981    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1762    1.9801   -1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1429    2.8630   -1.6619 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6146    0.5725   -1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6194    0.2032   -2.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8169   -2.1536    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9043   -2.9932    1.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1472   -1.8860   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1691   -2.6872   -0.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0936    1.1598    1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3023    2.7586    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7916    2.2009   -3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5639   -0.8369    2.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1286    0.1047   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8119   -0.4104   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8600   -0.6414    2.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5398   -1.3523    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926   -1.8667    0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862    1.4119   -2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0438   -2.0003   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367   -1.1762    2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320    1.8836    3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0195    0.2860   -0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    2.0202   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2152   -0.1863    0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1534    3.1759    0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0835    2.1060   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0858   -2.7244   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8919   -2.1315    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3858   -2.1806    2.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9102    1.9766   -2.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4618    3.7598   -1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4154   -0.1658   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    0.8965   -2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0939   -2.6002   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9888   -3.3621    1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9797   -2.1024   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4198   -3.3295   -0.8167 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 39 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 13 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
  7  2  1  0
 56 11  1  0
 10  6  1  0
 52 37  1  0
 49 40  1  0
 49 43  1  0
  1 58  1  0
  1 59  1  0
  4 60  1  0
  9 61  1  0
 11 62  1  0
 13 63  1  0
 14 64  1  0
 14 65  1  0
 18 66  1  0
 22 67  1  0
 26 68  1  0
 30 69  1  0
 34 70  1  0
 36 71  1  0
 36 72  1  0
 37 73  1  0
 39 74  1  0
 41 75  1  0
 45 76  1  0
 45 77  1  0
 47 78  1  0
 50 79  1  0
 51 80  1  0
 52 81  1  0
 53 82  1  0
 54 83  1  0
 55 84  1  0
 56 85  1  0
 57 86  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -16.849  24.407   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0     -15.704  23.377   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0     -16.025  21.870   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -17.489  21.394   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -18.634  22.425   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0     -18.314  23.931   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0     -20.098  21.949   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0     -17.489  19.854   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0     -16.025  19.379   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0     -15.119  20.624   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0     -13.579  20.624   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.674  21.870   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.210  21.394   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.210  19.854   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -12.674  19.379   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -9.964  18.949   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.125  17.418   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      -8.879  16.513   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      -9.784  15.267   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -7.974  17.758   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -7.633  15.607   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0      -7.794  14.076   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0      -9.325  14.237   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.262  13.915   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -7.955  12.544   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0      -6.709  11.639   0.000  0.00  0.00           P+0
HETATM   27  O   UNK     0      -7.614  10.393   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.804  12.885   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.463  10.734   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      -5.624   9.202   0.000  0.00  0.00           P+0
HETATM   31  O   UNK     0      -7.156   9.363   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.093   9.041   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -5.785   7.671   0.000  0.00  0.00           O+0
HETATM   34  P   UNK     0      -4.539   6.766   0.000  0.00  0.00           P+0
HETATM   35  O   UNK     0      -5.444   5.520   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -3.634   8.011   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -3.293   5.860   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.454   4.329   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.208   3.424   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.744   3.899   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.161   2.654   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.208   1.884   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
HETATM   54  O   UNK     0       1.701   2.654   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -0.268   5.364   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -9.964  22.300   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -13.150  23.335   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    3   11                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13   57                                                  
CONECT   13   12   14   56                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   11                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   43                                                  
CONECT   40   39   41   55                                                  
CONECT   41   40   42   54                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42   39                                                       
CONECT   44   42   45   48                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   44   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   47   53                                                  
CONECT   53   52                                                            
CONECT   54   41                                                            
CONECT   55   40                                                            
CONECT   56   13                                                            
CONECT   57   12                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

COMPND    HMDB0249254
HETATM    1  N1  UNL     1     -13.797   1.852   1.030  1.00  0.00           N  
HETATM    2  C1  UNL     1     -12.734   1.596   0.111  1.00  0.00           C  
HETATM    3  N2  UNL     1     -12.756   2.055  -1.147  1.00  0.00           N  
HETATM    4  C2  UNL     1     -11.755   1.836  -2.038  1.00  0.00           C  
HETATM    5  N3  UNL     1     -10.665   1.125  -1.666  1.00  0.00           N  
HETATM    6  C3  UNL     1     -10.578   0.631  -0.397  1.00  0.00           C  
HETATM    7  C4  UNL     1     -11.619   0.876   0.472  1.00  0.00           C  
HETATM    8  N4  UNL     1     -11.309   0.299   1.641  1.00  0.00           N  
HETATM    9  C5  UNL     1     -10.087  -0.287   1.480  1.00  0.00           C  
HETATM   10  N5  UNL     1      -9.646  -0.082   0.245  1.00  0.00           N  
HETATM   11  C6  UNL     1      -8.367  -0.437  -0.306  1.00  0.00           C  
HETATM   12  O1  UNL     1      -7.383   0.048   0.594  1.00  0.00           O  
HETATM   13  C7  UNL     1      -6.355  -0.779   0.467  1.00  0.00           C  
HETATM   14  C8  UNL     1      -5.324  -0.667   1.544  1.00  0.00           C  
HETATM   15  O2  UNL     1      -4.832   0.686   1.359  1.00  0.00           O  
HETATM   16  P1  UNL     1      -3.197   0.358   0.980  1.00  0.00           P  
HETATM   17  O3  UNL     1      -3.318   0.133  -0.621  1.00  0.00           O  
HETATM   18  O4  UNL     1      -2.696  -1.094   1.620  1.00  0.00           O  
HETATM   19  O5  UNL     1      -2.175   1.616   1.091  1.00  0.00           O  
HETATM   20  P2  UNL     1      -0.962   1.331  -0.122  1.00  0.00           P  
HETATM   21  O6  UNL     1      -0.130   2.576  -0.176  1.00  0.00           O  
HETATM   22  O7  UNL     1      -1.720   1.117  -1.629  1.00  0.00           O  
HETATM   23  O8  UNL     1      -0.101   0.011   0.360  1.00  0.00           O  
HETATM   24  P3  UNL     1      -0.201  -1.387  -0.509  1.00  0.00           P  
HETATM   25  O9  UNL     1      -0.475  -2.575   0.462  1.00  0.00           O  
HETATM   26  O10 UNL     1      -1.262  -1.398  -1.798  1.00  0.00           O  
HETATM   27  O11 UNL     1       1.389  -1.798  -1.092  1.00  0.00           O  
HETATM   28  P4  UNL     1       2.377  -1.487   0.303  1.00  0.00           P  
HETATM   29  O12 UNL     1       3.241  -2.759   0.406  1.00  0.00           O  
HETATM   30  O13 UNL     1       1.408  -1.487   1.677  1.00  0.00           O  
HETATM   31  O14 UNL     1       3.282  -0.190   0.054  1.00  0.00           O  
HETATM   32  P5  UNL     1       3.298   1.159   1.011  1.00  0.00           P  
HETATM   33  O15 UNL     1       3.030   2.417   0.180  1.00  0.00           O  
HETATM   34  O16 UNL     1       2.502   1.179   2.431  1.00  0.00           O  
HETATM   35  O17 UNL     1       5.046   1.258   1.422  1.00  0.00           O  
HETATM   36  C9  UNL     1       5.630   1.062   0.157  1.00  0.00           C  
HETATM   37  C10 UNL     1       7.077   0.804   0.226  1.00  0.00           C  
HETATM   38  O18 UNL     1       7.866   1.727   0.760  1.00  0.00           O  
HETATM   39  C11 UNL     1       8.849   2.150  -0.095  1.00  0.00           C  
HETATM   40  N6  UNL     1       9.948   1.210  -0.136  1.00  0.00           N  
HETATM   41  C12 UNL     1      10.996   1.293  -1.001  1.00  0.00           C  
HETATM   42  N7  UNL     1      11.822   0.265  -0.807  1.00  0.00           N  
HETATM   43  C13 UNL     1      11.349  -0.506   0.168  1.00  0.00           C  
HETATM   44  C14 UNL     1      11.804  -1.692   0.760  1.00  0.00           C  
HETATM   45  N8  UNL     1      13.038  -2.234   0.258  1.00  0.00           N  
HETATM   46  N9  UNL     1      11.098  -2.258   1.735  1.00  0.00           N  
HETATM   47  C15 UNL     1       9.956  -1.674   2.138  1.00  0.00           C  
HETATM   48  N10 UNL     1       9.515  -0.551   1.586  1.00  0.00           N  
HETATM   49  C16 UNL     1      10.172   0.098   0.578  1.00  0.00           C  
HETATM   50  C17 UNL     1       8.176   1.980  -1.493  1.00  0.00           C  
HETATM   51  O19 UNL     1       7.143   2.863  -1.662  1.00  0.00           O  
HETATM   52  C18 UNL     1       7.615   0.573  -1.215  1.00  0.00           C  
HETATM   53  O20 UNL     1       6.619   0.203  -2.075  1.00  0.00           O  
HETATM   54  C19 UNL     1      -6.817  -2.154   0.142  1.00  0.00           C  
HETATM   55  O21 UNL     1      -6.904  -2.993   1.229  1.00  0.00           O  
HETATM   56  C20 UNL     1      -8.147  -1.886  -0.523  1.00  0.00           C  
HETATM   57  O22 UNL     1      -9.169  -2.687  -0.085  1.00  0.00           O  
HETATM   58  H1  UNL     1     -14.094   1.160   1.746  1.00  0.00           H  
HETATM   59  H2  UNL     1     -14.302   2.759   0.994  1.00  0.00           H  
HETATM   60  H3  UNL     1     -11.792   2.201  -3.069  1.00  0.00           H  
HETATM   61  H4  UNL     1      -9.564  -0.837   2.261  1.00  0.00           H  
HETATM   62  H5  UNL     1      -8.129   0.105  -1.272  1.00  0.00           H  
HETATM   63  H6  UNL     1      -5.812  -0.410  -0.520  1.00  0.00           H  
HETATM   64  H7  UNL     1      -5.860  -0.641   2.574  1.00  0.00           H  
HETATM   65  H8  UNL     1      -4.540  -1.352   1.570  1.00  0.00           H  
HETATM   66  H9  UNL     1      -2.893  -1.867   0.975  1.00  0.00           H  
HETATM   67  H10 UNL     1      -1.086   1.412  -2.319  1.00  0.00           H  
HETATM   68  H11 UNL     1      -2.044  -2.000  -1.581  1.00  0.00           H  
HETATM   69  H12 UNL     1       1.837  -1.176   2.495  1.00  0.00           H  
HETATM   70  H13 UNL     1       2.832   1.884   3.053  1.00  0.00           H  
HETATM   71  H14 UNL     1       5.020   0.286  -0.368  1.00  0.00           H  
HETATM   72  H15 UNL     1       5.385   2.020  -0.392  1.00  0.00           H  
HETATM   73  H16 UNL     1       7.215  -0.186   0.783  1.00  0.00           H  
HETATM   74  H17 UNL     1       9.153   3.176   0.048  1.00  0.00           H  
HETATM   75  H18 UNL     1      11.084   2.106  -1.710  1.00  0.00           H  
HETATM   76  H19 UNL     1      13.086  -2.724  -0.667  1.00  0.00           H  
HETATM   77  H20 UNL     1      13.892  -2.132   0.811  1.00  0.00           H  
HETATM   78  H21 UNL     1       9.386  -2.181   2.946  1.00  0.00           H  
HETATM   79  H22 UNL     1       8.910   1.977  -2.282  1.00  0.00           H  
HETATM   80  H23 UNL     1       7.462   3.760  -1.438  1.00  0.00           H  
HETATM   81  H24 UNL     1       8.415  -0.166  -1.135  1.00  0.00           H  
HETATM   82  H25 UNL     1       6.157   0.897  -2.564  1.00  0.00           H  
HETATM   83  H26 UNL     1      -6.094  -2.600  -0.618  1.00  0.00           H  
HETATM   84  H27 UNL     1      -5.989  -3.362   1.449  1.00  0.00           H  
HETATM   85  H28 UNL     1      -7.980  -2.102  -1.641  1.00  0.00           H  
HETATM   86  H29 UNL     1      -9.420  -3.329  -0.817  1.00  0.00           H  
CONECT    1    2   58   59
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   60
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   61
CONECT   10   11
CONECT   11   12   56   62
CONECT   12   13
CONECT   13   14   54   63
CONECT   14   15   64   65
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   66
CONECT   19   20
CONECT   20   21   21   22   23
CONECT   22   67
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   26   68
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   30   69
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   70
CONECT   35   36
CONECT   36   37   71   72
CONECT   37   38   52   73
CONECT   38   39
CONECT   39   40   50   74
CONECT   40   41   49
CONECT   41   42   42   75
CONECT   42   43
CONECT   43   44   44   49
CONECT   44   45   46
CONECT   45   76   77
CONECT   46   47   47
CONECT   47   48   78
CONECT   48   49   49
CONECT   50   51   52   79
CONECT   51   80
CONECT   52   53   81
CONECT   53   82
CONECT   54   55   56   83
CONECT   55   84
CONECT   56   57   85
CONECT   57   86
END

HMDB0249254
     RDKit          3D
Bis(adenosine)-5'-pentaphosphate
 86 91  0  0  0  0  0  0  0  0999 V2000
  -13.7967    1.8519    1.0295 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7343    1.5962    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7562    2.0547   -1.1468 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7551    1.8361   -2.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6652    1.1249   -1.6662 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5784    0.6313   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6195    0.8757    0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3092    0.2990    1.6405 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0872   -0.2872    1.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6463   -0.0816    0.2449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3671   -0.4367   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3832    0.0477    0.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3552   -0.7792    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3242   -0.6667    1.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8324    0.6865    1.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968    0.3578    0.9802 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.3178    0.1330   -0.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6959   -1.0939    1.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751    1.6165    1.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625    1.3312   -0.1219 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.1302    2.5762   -0.1757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7197    1.1173   -1.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010    0.0109    0.3598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2007   -1.3866   -0.5091 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4753   -2.5753    0.4616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618   -1.3979   -1.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -1.7984   -1.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772   -1.4874    0.3028 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.2406   -2.7590    0.4059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -1.4868    1.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824   -0.1898    0.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976    1.1586    1.0113 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.0301    2.4170    0.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025    1.1795    2.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0464    1.2583    1.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6303    1.0620    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0765    0.8037    0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8664    1.7275    0.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8489    2.1498   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9483    1.2098   -0.1358 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9964    1.2935   -1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8219    0.2646   -0.8067 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3492   -0.5062    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8037   -1.6920    0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0377   -2.2339    0.2580 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0982   -2.2579    1.7352 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9561   -1.6741    2.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5154   -0.5511    1.5855 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1723    0.0981    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1762    1.9801   -1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1429    2.8630   -1.6619 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6146    0.5725   -1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6194    0.2032   -2.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8169   -2.1536    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9043   -2.9932    1.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1472   -1.8860   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1691   -2.6872   -0.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0936    1.1598    1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3023    2.7586    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7916    2.2009   -3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5639   -0.8369    2.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1286    0.1047   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8119   -0.4104   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8600   -0.6414    2.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5398   -1.3523    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926   -1.8667    0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862    1.4119   -2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0438   -2.0003   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367   -1.1762    2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320    1.8836    3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0195    0.2860   -0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    2.0202   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2152   -0.1863    0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1534    3.1759    0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0835    2.1060   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0858   -2.7244   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8919   -2.1315    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3858   -2.1806    2.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9102    1.9766   -2.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4618    3.7598   -1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4154   -0.1658   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    0.8965   -2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0939   -2.6002   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9888   -3.3621    1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9797   -2.1024   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4198   -3.3295   -0.8167 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
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 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
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 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 39 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 13 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
  7  2  1  0
 56 11  1  0
 10  6  1  0
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 49 40  1  0
 49 43  1  0
  1 58  1  0
  1 59  1  0
  4 60  1  0
  9 61  1  0
 11 62  1  0
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 14 65  1  0
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 22 67  1  0
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 37 73  1  0
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 47 78  1  0
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 53 82  1  0
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 55 84  1  0
 56 85  1  0
 57 86  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Bis(adenosine)-5'-pentaphosphoric acid	Generator

Chemical Formula

C₂₀H₂₉N₁₀O₂₂P₅

Average Molecular Weight

916.369

Monoisotopic Molecular Weight

916.014597604

IUPAC Name

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

Traditional Name

bis[({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]phosphinic acid

CAS Registry Number

Not Available

SMILES

NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C2N=CN=C3N)C(O)C1O

InChI Identifier

InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)

InChI Key

OIMACDRJUANHTJ-UHFFFAOYSA-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-aminopurine
Monosaccharide phosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Imidolactam
Alkyl phosphate
Pyrimidine
Heteroaromatic compound
Azole
Imidazole
Tetrahydrofuran
Secondary alcohol
Azacycle
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic nitrogen compound
Primary amine
Organonitrogen compound
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
logP	-0.2	ALOGPS
logP	-11	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	0.41	ChemAxon
pKa (Strongest Basic)	4.29	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	480.5 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	176.98 m³·mol⁻¹	ChemAxon
Polarizability	71.87 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
DeepCCS	[M+H]+	195.464	30932474
DeepCCS	[M-H]-	193.639	30932474
DeepCCS	[M-2H]-	226.878	30932474
DeepCCS	[M+Na]+	201.07	30932474
AllCCS	[M+H]+	249.1	32859911
AllCCS	[M+H-H2O]+	249.6	32859911
AllCCS	[M+NH4]+	248.6	32859911
AllCCS	[M+Na]+	248.5	32859911
AllCCS	[M-H]-	252.2	32859911
AllCCS	[M+Na-2H]-	255.5	32859911
AllCCS	[M+HCOO]-	259.1	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(adenosine)-5'-pentaphosphate 10V, Positive-QTOF	splash10-014i-0100000009-041c29f654178a41fd1d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(adenosine)-5'-pentaphosphate 20V, Positive-QTOF	splash10-014i-0200000419-ed17272bcc8c1e4ead42	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(adenosine)-5'-pentaphosphate 40V, Positive-QTOF	splash10-000i-0900001000-95e803383cef4262c943	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(adenosine)-5'-pentaphosphate 10V, Negative-QTOF	splash10-014i-0000000009-2d77865fa0070b64b97a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(adenosine)-5'-pentaphosphate 20V, Negative-QTOF	splash10-014j-0400021269-e7cf20819d48afbb6365	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(adenosine)-5'-pentaphosphate 40V, Negative-QTOF	splash10-014i-0113091030-f2039ceddbfddf355382	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2296

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2388

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Bis(adenosine)-5'-pentaphosphate (HMDB0249254)

MOL for HMDB0249254 (Bis(adenosine)-5'-pentaphosphate)

3D MOL for HMDB0249254 (Bis(adenosine)-5'-pentaphosphate)

3D SDF for HMDB0249254 (Bis(adenosine)-5'-pentaphosphate)

3D-SDF for HMDB0249254 (Bis(adenosine)-5'-pentaphosphate)

PDB for HMDB0249254 (Bis(adenosine)-5'-pentaphosphate)

3D PDB for HMDB0249254 (Bis(adenosine)-5'-pentaphosphate)

SMILES for HMDB0249254 (Bis(adenosine)-5'-pentaphosphate)

INCHI for HMDB0249254 (Bis(adenosine)-5'-pentaphosphate)

Structure for HMDB0249254 (Bis(adenosine)-5'-pentaphosphate)

3D Structure for HMDB0249254 (Bis(adenosine)-5'-pentaphosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra