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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-05-23 12:28:40 UTC

Update Date

2021-09-14 14:58:03 UTC

HMDB ID

HMDB0006502

Secondary Accession Numbers

HMDB06502

Metabolite Identification

Common Name

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

Description

P1,P4-Bis(5'-adenosyl) tetraphosphate, also known as a(5')P4(5')a or adenosine(5')tetraphospho(5')adenosine, 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 very few articles have been published on P1,P4-Bis(5'-adenosyl) tetraphosphate.

Structure

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


  Mrv1652305171803442D          

 53 58  0  0  0  0            999 V2000
   -2.3833   15.2421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477   14.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272   14.4022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917   13.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766   12.9810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971   13.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327   13.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3531   13.7347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5247   12.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102   12.5152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240   11.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0095   11.2823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810   10.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290    9.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839    9.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319    8.4645    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450    7.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798    7.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0348    7.0668    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194    7.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897    6.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7377    5.6691    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508    5.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    5.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    4.2713    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    4.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955    3.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    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 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    0.5241    0.0000 O   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
   -1.8505    2.3190    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
   -3.0015   10.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140    9.6746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3370   11.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1440   11.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188    9.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502    6.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1246    6.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    4.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 13 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
  7  2  1  0  0  0  0
 48 11  1  0  0  0  0
 10  6  1  0  0  0  0
 34 29  1  0  0  0  0
 40 36  1  0  0  0  0
 44 39  1  0  0  0  0
 50 16  1  0  0  0  0
 51 19  1  0  0  0  0
 52 22  1  0  0  0  0
 53 25  1  0  0  0  0
M  END

HMDB0006502
     RDKit          3D
P1,P4-Bis(5'-adenosyl) tetraphosphate
 81 86  0  0  0  0  0  0  0  0999 V2000
   12.9890    0.9728    0.9858 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0273    1.0273   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3437    1.2948   -1.3242 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3884    1.2619   -2.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1219    0.9558   -1.9950 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7509    0.6747   -0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7216    0.7183    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1619    0.4083    1.4269 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8441    0.1871    1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5839    0.3334   -0.1551 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894   -0.0524   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1930    0.5268   -0.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4459   -0.0071    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9616   -0.3257   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849   -0.8488    1.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450   -1.4290    1.1740 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.0692   -2.8468    1.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625   -1.7966   -0.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595   -0.5811    2.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418    0.8070    1.4417 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.6643    1.5395    2.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4401    1.8835    0.9139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476    0.4587    0.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104    1.3881   -1.2295 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.0350    0.8449   -1.8032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381    3.0156   -0.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4395    1.2604   -2.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133    1.5299   -1.6860 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0258    2.7592   -0.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0107    1.7509   -3.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4983    0.1280   -0.9429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3308    0.5914    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5529   -0.1603   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6876   -0.1519    0.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5268   -1.1014   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8904   -0.7843   -0.2142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8034   -1.3899   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0097   -0.8663   -0.7338 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8891    0.0765    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7846    0.9140    0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1925    0.8944    0.5747 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3267    1.7754    1.7609 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0015    1.8205    2.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1324    0.9896    1.4565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5537    0.1278    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8184   -1.7022   -1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8796   -0.9991   -2.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3516   -1.5249   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0791   -2.5081    0.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762   -1.4431    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799   -1.5816    1.8235 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1621   -1.5473   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2490   -1.8390    0.4221 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4658    0.0284    1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2968    1.6911    1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6582    1.4675   -3.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1638   -0.0686    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6082   -0.1772   -1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640    0.5963    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    0.4984   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056   -1.1756   -0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -2.7782   -0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695    2.6026    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662    3.5204   -1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904    0.8633   -3.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045    0.1774    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4228    1.6511    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8455    0.4747   -1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4663   -1.9489    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6248   -2.1810   -1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6077    1.0593   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8781    0.7362    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6185    2.4904    2.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0141   -2.7925   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3562   -0.1501   -2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6708   -1.4856   -1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191   -3.0267    0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2128   -2.1737    0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2660   -2.5330    2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0639   -2.1729   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7474   -2.6228    0.2109 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  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 35 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 13 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
  7  2  1  0
 52 11  1  0
 10  6  1  0
 48 33  1  0
 45 36  1  0
 45 39  1  0
  1 54  1  0
  1 55  1  0
  4 56  1  0
  9 57  1  0
 11 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 18 62  1  0
 22 63  1  0
 26 64  1  0
 30 65  1  0
 32 66  1  0
 32 67  1  0
 33 68  1  0
 35 69  1  0
 37 70  1  0
 41 71  1  0
 41 72  1  0
 43 73  1  0
 46 74  1  0
 47 75  1  0
 48 76  1  0
 49 77  1  0
 50 78  1  0
 51 79  1  0
 52 80  1  0
 53 81  1  0
M  END


  Mrv1652305171803442D          

 53 58  0  0  0  0            999 V2000
   -2.3833   15.2421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477   14.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272   14.4022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917   13.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766   12.9810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971   13.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327   13.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3531   13.7347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5247   12.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102   12.5152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240   11.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0095   11.2823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810   10.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290    9.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839    9.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319    8.4645    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450    7.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798    7.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0348    7.0668    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194    7.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897    6.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7377    5.6691    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508    5.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    5.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    4.2713    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    4.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955    3.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    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 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    0.5241    0.0000 O   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
   -1.8505    2.3190    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
   -3.0015   10.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140    9.6746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3370   11.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1440   11.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188    9.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502    6.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1246    6.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    4.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 13 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
  7  2  1  0  0  0  0
 48 11  1  0  0  0  0
 10  6  1  0  0  0  0
 34 29  1  0  0  0  0
 40 36  1  0  0  0  0
 44 39  1  0  0  0  0
 50 16  1  0  0  0  0
 51 19  1  0  0  0  0
 52 22  1  0  0  0  0
 53 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006502

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC=NC2=C1N=CN2C1OC(COP(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/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)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)(H2,21,23,25)(H2,22,24,26)

> <INCHI_KEY>
YOAHKNVSNCMZGQ-UHFFFAOYSA-N

> <FORMULA>
C20H28N10O19P4

> <MOLECULAR_WEIGHT>
836.39

> <EXACT_MASS>
836.048266714

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
67.27247027335267

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-9.537069301563317

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.7242334852204264

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5901971354010653

> <JCHEM_PKA_STRONGEST_BASIC>
4.2800790434114795

> <JCHEM_POLAR_SURFACE_AREA>
433.97

> <JCHEM_REFRACTIVITY>
166.1038000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.59e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006502
     RDKit          3D
P1,P4-Bis(5'-adenosyl) tetraphosphate
 81 86  0  0  0  0  0  0  0  0999 V2000
   12.9890    0.9728    0.9858 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0273    1.0273   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3437    1.2948   -1.3242 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3884    1.2619   -2.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1219    0.9558   -1.9950 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7509    0.6747   -0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7216    0.7183    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1619    0.4083    1.4269 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8441    0.1871    1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5839    0.3334   -0.1551 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894   -0.0524   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1930    0.5268   -0.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4459   -0.0071    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9616   -0.3257   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849   -0.8488    1.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450   -1.4290    1.1740 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.0692   -2.8468    1.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625   -1.7966   -0.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595   -0.5811    2.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418    0.8070    1.4417 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.6643    1.5395    2.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4401    1.8835    0.9139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476    0.4587    0.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104    1.3881   -1.2295 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.0350    0.8449   -1.8032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381    3.0156   -0.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4395    1.2604   -2.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133    1.5299   -1.6860 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0258    2.7592   -0.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0107    1.7509   -3.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4983    0.1280   -0.9429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3308    0.5914    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5529   -0.1603   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6876   -0.1519    0.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5268   -1.1014   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8904   -0.7843   -0.2142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8034   -1.3899   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0097   -0.8663   -0.7338 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8891    0.0765    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7846    0.9140    0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1925    0.8944    0.5747 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3267    1.7754    1.7609 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0015    1.8205    2.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1324    0.9896    1.4565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5537    0.1278    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8184   -1.7022   -1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8796   -0.9991   -2.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3516   -1.5249   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0791   -2.5081    0.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762   -1.4431    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799   -1.5816    1.8235 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1621   -1.5473   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2490   -1.8390    0.4221 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4658    0.0284    1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2968    1.6911    1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6582    1.4675   -3.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1638   -0.0686    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6082   -0.1772   -1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640    0.5963    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    0.4984   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056   -1.1756   -0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -2.7782   -0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695    2.6026    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662    3.5204   -1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904    0.8633   -3.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045    0.1774    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4228    1.6511    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8455    0.4747   -1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4663   -1.9489    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6248   -2.1810   -1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6077    1.0593   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8781    0.7362    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6185    2.4904    2.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0141   -2.7925   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3562   -0.1501   -2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6708   -1.4856   -1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191   -3.0267    0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2128   -2.1737    0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2660   -2.5330    2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0639   -2.1729   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7474   -2.6228    0.2109 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  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 35 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 13 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
  7  2  1  0
 52 11  1  0
 10  6  1  0
 48 33  1  0
 45 36  1  0
 45 39  1  0
  1 54  1  0
  1 55  1  0
  4 56  1  0
  9 57  1  0
 11 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 18 62  1  0
 22 63  1  0
 26 64  1  0
 30 65  1  0
 32 66  1  0
 32 67  1  0
 33 68  1  0
 35 69  1  0
 37 70  1  0
 41 71  1  0
 41 72  1  0
 43 73  1  0
 46 74  1  0
 47 75  1  0
 48 76  1  0
 49 77  1  0
 50 78  1  0
 51 79  1  0
 52 80  1  0
 53 81  1  0
M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  N   UNK     0      -4.449  28.452   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -3.822  27.045   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.291  26.884   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.664  25.477   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -2.570  24.231   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -4.101  24.392   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.728  25.799   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -6.259  25.638   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -6.579  24.132   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -5.246  23.362   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -5.085  21.830   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.751  21.060   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.071  19.554   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.041  18.409   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.517  16.945   0.000  0.00  0.00           O+0
HETATM   16  P   UNK     0      -2.486  15.800   0.000  0.00  0.00           P+0
HETATM   17  O   UNK     0      -3.631  14.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.456  14.656   0.000  0.00  0.00           O+0
HETATM   19  P   UNK     0      -1.932  13.191   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0      -3.396  13.667   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.407  11.727   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0      -1.377  10.582   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0      -2.521   9.552   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.347   9.438   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      -0.822   7.973   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      -2.287   8.449   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.298   6.509   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.268   5.364   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.744   3.899   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.161   2.654   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.208   1.884   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.454   0.978   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.208   3.424   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.454   4.329   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      -5.603  19.393   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.373  18.059   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -6.229  20.800   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -7.736  21.120   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -1.342  16.831   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -0.467  12.715   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -0.233  11.613   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.642   7.497   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8    2                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11    6                                                  
CONECT   11   10   12   48                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   46                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   50                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21   51                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24   52                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27   53                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   29                                                  
CONECT   35   34                                                            
CONECT   36   31   37   40                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41   36                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   39                                                  
CONECT   45   44                                                            
CONECT   46   13   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   11                                                  
CONECT   49   48                                                            
CONECT   50   16                                                            
CONECT   51   19                                                            
CONECT   52   22                                                            
CONECT   53   25                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

COMPND    HMDB0006502
HETATM    1  N1  UNL     1      12.989   0.973   0.986  1.00  0.00           N  
HETATM    2  C1  UNL     1      12.027   1.027  -0.045  1.00  0.00           C  
HETATM    3  N2  UNL     1      12.344   1.295  -1.324  1.00  0.00           N  
HETATM    4  C2  UNL     1      11.388   1.262  -2.316  1.00  0.00           C  
HETATM    5  N3  UNL     1      10.122   0.956  -1.995  1.00  0.00           N  
HETATM    6  C3  UNL     1       9.751   0.675  -0.721  1.00  0.00           C  
HETATM    7  C4  UNL     1      10.722   0.718   0.236  1.00  0.00           C  
HETATM    8  N4  UNL     1      10.162   0.408   1.427  1.00  0.00           N  
HETATM    9  C5  UNL     1       8.844   0.187   1.148  1.00  0.00           C  
HETATM   10  N5  UNL     1       8.584   0.333  -0.155  1.00  0.00           N  
HETATM   11  C6  UNL     1       7.389  -0.052  -0.845  1.00  0.00           C  
HETATM   12  O1  UNL     1       6.193   0.527  -0.726  1.00  0.00           O  
HETATM   13  C7  UNL     1       5.446  -0.007   0.234  1.00  0.00           C  
HETATM   14  C8  UNL     1       3.962  -0.326  -0.036  1.00  0.00           C  
HETATM   15  O2  UNL     1       3.485  -0.849   1.198  1.00  0.00           O  
HETATM   16  P1  UNL     1       1.945  -1.429   1.174  1.00  0.00           P  
HETATM   17  O3  UNL     1       2.069  -2.847   1.890  1.00  0.00           O  
HETATM   18  O4  UNL     1       1.362  -1.797  -0.379  1.00  0.00           O  
HETATM   19  O5  UNL     1       0.860  -0.581   2.072  1.00  0.00           O  
HETATM   20  P2  UNL     1       0.242   0.807   1.442  1.00  0.00           P  
HETATM   21  O6  UNL     1      -0.664   1.540   2.433  1.00  0.00           O  
HETATM   22  O7  UNL     1       1.440   1.884   0.914  1.00  0.00           O  
HETATM   23  O8  UNL     1      -0.748   0.459   0.094  1.00  0.00           O  
HETATM   24  P3  UNL     1      -0.210   1.388  -1.229  1.00  0.00           P  
HETATM   25  O9  UNL     1       1.035   0.845  -1.803  1.00  0.00           O  
HETATM   26  O10 UNL     1      -0.138   3.016  -0.770  1.00  0.00           O  
HETATM   27  O11 UNL     1      -1.439   1.260  -2.385  1.00  0.00           O  
HETATM   28  P4  UNL     1      -2.913   1.530  -1.686  1.00  0.00           P  
HETATM   29  O12 UNL     1      -3.026   2.759  -0.889  1.00  0.00           O  
HETATM   30  O13 UNL     1      -4.011   1.751  -3.065  1.00  0.00           O  
HETATM   31  O14 UNL     1      -3.498   0.128  -0.943  1.00  0.00           O  
HETATM   32  C9  UNL     1      -4.331   0.591   0.184  1.00  0.00           C  
HETATM   33  C10 UNL     1      -5.553  -0.160  -0.171  1.00  0.00           C  
HETATM   34  O15 UNL     1      -6.688  -0.152   0.485  1.00  0.00           O  
HETATM   35  C11 UNL     1      -7.527  -1.101  -0.120  1.00  0.00           C  
HETATM   36  N6  UNL     1      -8.890  -0.784  -0.214  1.00  0.00           N  
HETATM   37  C12 UNL     1      -9.803  -1.390  -0.985  1.00  0.00           C  
HETATM   38  N7  UNL     1     -11.010  -0.866  -0.734  1.00  0.00           N  
HETATM   39  C13 UNL     1     -10.889   0.076   0.203  1.00  0.00           C  
HETATM   40  C14 UNL     1     -11.785   0.914   0.828  1.00  0.00           C  
HETATM   41  N8  UNL     1     -13.192   0.894   0.575  1.00  0.00           N  
HETATM   42  N9  UNL     1     -11.327   1.775   1.761  1.00  0.00           N  
HETATM   43  C15 UNL     1     -10.002   1.821   2.083  1.00  0.00           C  
HETATM   44  N10 UNL     1      -9.132   0.990   1.457  1.00  0.00           N  
HETATM   45  C16 UNL     1      -9.554   0.128   0.528  1.00  0.00           C  
HETATM   46  C17 UNL     1      -6.818  -1.702  -1.275  1.00  0.00           C  
HETATM   47  O16 UNL     1      -6.880  -0.999  -2.443  1.00  0.00           O  
HETATM   48  C18 UNL     1      -5.352  -1.525  -0.782  1.00  0.00           C  
HETATM   49  O17 UNL     1      -5.079  -2.508   0.105  1.00  0.00           O  
HETATM   50  C19 UNL     1       5.976  -1.443   0.477  1.00  0.00           C  
HETATM   51  O18 UNL     1       6.080  -1.582   1.823  1.00  0.00           O  
HETATM   52  C20 UNL     1       7.162  -1.547  -0.379  1.00  0.00           C  
HETATM   53  O19 UNL     1       8.249  -1.839   0.422  1.00  0.00           O  
HETATM   54  H1  UNL     1      13.466   0.028   1.112  1.00  0.00           H  
HETATM   55  H2  UNL     1      13.297   1.691   1.637  1.00  0.00           H  
HETATM   56  H3  UNL     1      11.658   1.468  -3.335  1.00  0.00           H  
HETATM   57  H4  UNL     1       8.164  -0.069   1.925  1.00  0.00           H  
HETATM   58  H5  UNL     1       7.608  -0.177  -1.958  1.00  0.00           H  
HETATM   59  H6  UNL     1       5.464   0.596   1.185  1.00  0.00           H  
HETATM   60  H7  UNL     1       3.381   0.498  -0.403  1.00  0.00           H  
HETATM   61  H8  UNL     1       3.906  -1.176  -0.787  1.00  0.00           H  
HETATM   62  H9  UNL     1       1.481  -2.778  -0.572  1.00  0.00           H  
HETATM   63  H10 UNL     1       1.569   2.603   1.577  1.00  0.00           H  
HETATM   64  H11 UNL     1       0.366   3.520  -1.453  1.00  0.00           H  
HETATM   65  H12 UNL     1      -3.890   0.863  -3.584  1.00  0.00           H  
HETATM   66  H13 UNL     1      -3.805   0.177   1.079  1.00  0.00           H  
HETATM   67  H14 UNL     1      -4.423   1.651   0.168  1.00  0.00           H  
HETATM   68  H15 UNL     1      -5.845   0.475  -1.197  1.00  0.00           H  
HETATM   69  H16 UNL     1      -7.466  -1.949   0.690  1.00  0.00           H  
HETATM   70  H17 UNL     1      -9.625  -2.181  -1.714  1.00  0.00           H  
HETATM   71  H18 UNL     1     -13.608   1.059  -0.353  1.00  0.00           H  
HETATM   72  H19 UNL     1     -13.878   0.736   1.393  1.00  0.00           H  
HETATM   73  H20 UNL     1      -9.618   2.490   2.829  1.00  0.00           H  
HETATM   74  H21 UNL     1      -7.014  -2.792  -1.405  1.00  0.00           H  
HETATM   75  H22 UNL     1      -7.356  -0.150  -2.397  1.00  0.00           H  
HETATM   76  H23 UNL     1      -4.671  -1.486  -1.659  1.00  0.00           H  
HETATM   77  H24 UNL     1      -5.819  -3.027   0.467  1.00  0.00           H  
HETATM   78  H25 UNL     1       5.213  -2.174   0.053  1.00  0.00           H  
HETATM   79  H26 UNL     1       6.266  -2.533   2.076  1.00  0.00           H  
HETATM   80  H27 UNL     1       7.064  -2.173  -1.253  1.00  0.00           H  
HETATM   81  H28 UNL     1       8.747  -2.623   0.211  1.00  0.00           H  
CONECT    1    2   54   55
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   56
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   57
CONECT   10   11
CONECT   11   12   52   58
CONECT   12   13
CONECT   13   14   50   59
CONECT   14   15   60   61
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   62
CONECT   19   20
CONECT   20   21   21   22   23
CONECT   22   63
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   26   64
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   30   65
CONECT   31   32
CONECT   32   33   66   67
CONECT   33   34   48   68
CONECT   34   35
CONECT   35   36   46   69
CONECT   36   37   45
CONECT   37   38   38   70
CONECT   38   39
CONECT   39   40   40   45
CONECT   40   41   42
CONECT   41   71   72
CONECT   42   43   43
CONECT   43   44   73
CONECT   44   45   45
CONECT   46   47   48   74
CONECT   47   75
CONECT   48   49   76
CONECT   49   77
CONECT   50   51   52   78
CONECT   51   79
CONECT   52   53   80
CONECT   53   81
END

HMDB0006502
     RDKit          3D
P1,P4-Bis(5'-adenosyl) tetraphosphate
 81 86  0  0  0  0  0  0  0  0999 V2000
   12.9890    0.9728    0.9858 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0273    1.0273   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3437    1.2948   -1.3242 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3884    1.2619   -2.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1219    0.9558   -1.9950 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7509    0.6747   -0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7216    0.7183    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1619    0.4083    1.4269 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8441    0.1871    1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5839    0.3334   -0.1551 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894   -0.0524   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1930    0.5268   -0.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4459   -0.0071    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9616   -0.3257   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849   -0.8488    1.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450   -1.4290    1.1740 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.0692   -2.8468    1.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625   -1.7966   -0.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595   -0.5811    2.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418    0.8070    1.4417 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.6643    1.5395    2.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4401    1.8835    0.9139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476    0.4587    0.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104    1.3881   -1.2295 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.0350    0.8449   -1.8032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381    3.0156   -0.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4395    1.2604   -2.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133    1.5299   -1.6860 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0258    2.7592   -0.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0107    1.7509   -3.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4983    0.1280   -0.9429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3308    0.5914    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5529   -0.1603   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6876   -0.1519    0.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5268   -1.1014   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8904   -0.7843   -0.2142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8034   -1.3899   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0097   -0.8663   -0.7338 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8891    0.0765    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7846    0.9140    0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1925    0.8944    0.5747 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3267    1.7754    1.7609 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0015    1.8205    2.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1324    0.9896    1.4565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5537    0.1278    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8184   -1.7022   -1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8796   -0.9991   -2.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3516   -1.5249   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0791   -2.5081    0.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762   -1.4431    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799   -1.5816    1.8235 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1621   -1.5473   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2490   -1.8390    0.4221 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4658    0.0284    1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2968    1.6911    1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6582    1.4675   -3.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1638   -0.0686    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6082   -0.1772   -1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640    0.5963    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    0.4984   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056   -1.1756   -0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -2.7782   -0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695    2.6026    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662    3.5204   -1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904    0.8633   -3.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045    0.1774    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4228    1.6511    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8455    0.4747   -1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4663   -1.9489    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6248   -2.1810   -1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6077    1.0593   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8781    0.7362    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6185    2.4904    2.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0141   -2.7925   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3562   -0.1501   -2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6708   -1.4856   -1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191   -3.0267    0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2128   -2.1737    0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2660   -2.5330    2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0639   -2.1729   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7474   -2.6228    0.2109 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  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 35 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 13 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
  7  2  1  0
 52 11  1  0
 10  6  1  0
 48 33  1  0
 45 36  1  0
 45 39  1  0
  1 54  1  0
  1 55  1  0
  4 56  1  0
  9 57  1  0
 11 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 18 62  1  0
 22 63  1  0
 26 64  1  0
 30 65  1  0
 32 66  1  0
 32 67  1  0
 33 68  1  0
 35 69  1  0
 37 70  1  0
 41 71  1  0
 41 72  1  0
 43 73  1  0
 46 74  1  0
 47 75  1  0
 48 76  1  0
 49 77  1  0
 50 78  1  0
 51 79  1  0
 52 80  1  0
 53 81  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
P1,P4-Bis(5'-adenosyl) tetraphosphoric acid	Generator
a(5')P4(5')a	HMDB
Adenosine(5')tetraphospho(5')adenosine	HMDB
Bis(5'-adenylyl) diphosphate	HMDB
p(1),p(4)-Bis(5'-adenosyl) tetraphosphate	HMDB
Diadenosine 5',5'''-p(1),p(4)--tetraphosphate	HMDB
Ap4a	HMDB
AppppA	HMDB
p(1), p(4)-Diadenosine-5'tetraphosphate	HMDB
Diadenosine tetraphosphate	HMDB
Bis(5'-adenosyl)tetraphosphate	HMDB
[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphinate	HMDB
p(1),p(4)-Bis(5'-adenosyl) tetraphosphoric acid	HMDB

Chemical Formula

C₂₀H₂₈N₁₀O₁₉P₄

Average Molecular Weight

836.39

Monoisotopic Molecular Weight

836.048266714

IUPAC Name

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

Traditional Name

{[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(({[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)OCC2OC(C(O)C2O)N2C=NC3=C2N=CN=C3N)C(O)C1O

InChI Identifier

InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)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)(H2,21,23,25)(H2,22,24,26)

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0006502)

Source

Endogenous

Endogenous (HMDB: HMDB0006502)

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.72 g/L	ALOGPS
logP	-0.71	ALOGPS
logP	-9.5	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.59	ChemAxon
pKa (Strongest Basic)	4.28	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	433.97 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	166.1 m³·mol⁻¹	ChemAxon
Polarizability	67.27 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
DarkChem	[M+H]+	276.185	31661259
DarkChem	[M-H]-	254.024	31661259
DeepCCS	[M+H]+	201.464	30932474
DeepCCS	[M-H]-	199.639	30932474
DeepCCS	[M-2H]-	232.878	30932474
DeepCCS	[M+Na]+	207.07	30932474
AllCCS	[M+H]+	245.2	32859911
AllCCS	[M+H-H2O]+	245.4	32859911
AllCCS	[M+NH4]+	245.1	32859911
AllCCS	[M+Na]+	245.0	32859911
AllCCS	[M-H]-	241.8	32859911
AllCCS	[M+Na-2H]-	244.6	32859911
AllCCS	[M+HCOO]-	247.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
P1,P4-Bis(5'-adenosyl) tetraphosphate	NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C2N=CN=C3N)C(O)C1O	6159.1	Standard polar	33892256
P1,P4-Bis(5'-adenosyl) tetraphosphate	NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C2N=CN=C3N)C(O)C1O	3953.2	Standard non polar	33892256
P1,P4-Bis(5'-adenosyl) tetraphosphate	NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C2N=CN=C3N)C(O)C1O	7083.2	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-adenosyl) tetraphosphate 10V, Positive-QTOF	splash10-000i-0910100030-a88fd8e21b7c13c9b3a5	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-adenosyl) tetraphosphate 20V, Positive-QTOF	splash10-000i-0900000000-93b2f6afb71ce679c45f	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-adenosyl) tetraphosphate 40V, Positive-QTOF	splash10-000i-0900000000-54315761be8a47ce9170	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-adenosyl) tetraphosphate 10V, Negative-QTOF	splash10-0019-0600010090-f05ca050f93a251045c4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-adenosyl) tetraphosphate 20V, Negative-QTOF	splash10-001i-1900010000-99b136d69b1c8a561f98	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-adenosyl) tetraphosphate 40V, Negative-QTOF	splash10-00lr-1915100000-a19bc221a91b913037ab	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-adenosyl) tetraphosphate 10V, Negative-QTOF	splash10-000i-0000000090-6431f323ac4bbd8e5d6d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-adenosyl) tetraphosphate 20V, Negative-QTOF	splash10-00kr-0300111090-711f66d645287eeee6ff	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-adenosyl) tetraphosphate 40V, Negative-QTOF	splash10-052r-0410930210-7464a97fd6a4d6a9c654	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-adenosyl) tetraphosphate 10V, Positive-QTOF	splash10-000i-0100000090-6ee3ef861ee3c5c248d2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-adenosyl) tetraphosphate 20V, Positive-QTOF	splash10-000i-0200002190-dcf5dd20498ac6671333	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - P1,P4-Bis(5'-adenosyl) tetraphosphate 40V, Positive-QTOF	splash10-000i-0900200000-9763d54469afed6747dc	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023944

KNApSAcK ID

Not Available

Chemspider ID

189

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

1484745

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

194

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for P1,P4-Bis(5'-adenosyl) tetraphosphate (HMDB0006502)

MOL for HMDB0006502 (P1,P4-Bis(5'-adenosyl) tetraphosphate)

3D MOL for HMDB0006502 (P1,P4-Bis(5'-adenosyl) tetraphosphate)

3D SDF for HMDB0006502 (P1,P4-Bis(5'-adenosyl) tetraphosphate)

3D-SDF for HMDB0006502 (P1,P4-Bis(5'-adenosyl) tetraphosphate)

PDB for HMDB0006502 (P1,P4-Bis(5'-adenosyl) tetraphosphate)

3D PDB for HMDB0006502 (P1,P4-Bis(5'-adenosyl) tetraphosphate)

SMILES for HMDB0006502 (P1,P4-Bis(5'-adenosyl) tetraphosphate)

INCHI for HMDB0006502 (P1,P4-Bis(5'-adenosyl) tetraphosphate)

Structure for HMDB0006502 (P1,P4-Bis(5'-adenosyl) tetraphosphate)

3D Structure for HMDB0006502 (P1,P4-Bis(5'-adenosyl) tetraphosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra