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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:48:16 UTC

HMDB ID

HMDB0001543

Secondary Accession Numbers

HMDB01543

Metabolite Identification

Common Name

Diguanosine hexaphosphate

Description

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

Structure

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


  Mrv0541 02231219122D          

 67 72  0  0  1  0            999 V2000
   13.9842   -5.3761    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.9842   -6.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8092   -5.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9842   -4.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1592   -5.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6342   -6.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4593   -5.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6342   -4.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6342   -5.3761    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.2843   -6.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1094   -5.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2843   -4.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2843   -5.3761    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.9344   -5.3761    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.9344   -4.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7594   -5.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9344   -6.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5845   -6.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4095   -5.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5845   -4.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5845   -5.3761    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.2345   -6.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0595   -5.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2345   -4.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2345   -5.3761    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.6385   -5.2235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6385   -6.1914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.2954   -6.8779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.7531   -5.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2107   -6.8779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8744   -6.1914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8680   -5.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2032   -7.7028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4168   -4.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4168   -4.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1255   -3.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1255   -5.3797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8341   -4.1522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8341   -4.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1576   -4.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6385   -3.8995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1255   -2.9248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2878   -7.7028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7466   -6.0906    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.4612   -6.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0321   -5.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3342   -6.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5884   -9.4629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3420   -9.1274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0566   -9.5399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5136   -8.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6697   -8.9878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3342   -8.2342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7466   -7.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4768   -9.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2607   -9.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8739   -9.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761   -9.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7024   -8.2435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3047   -8.5405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9177   -7.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4168  -10.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5964  -10.3562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8630   -9.8996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1428  -10.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7461   -7.1814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5487   -5.3832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  3  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  7 13  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 11 14  1  0  0  0  0
 16 21  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 19 25  1  0  0  0  0
 22 25  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 28  1  0  0  0  0
 29 31  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  1  0  0  0
 23 32  1  0  0  0  0
 30 33  1  6  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 40 26  1  0  0  0  0
 35 26  1  0  0  0  0
 41 40  2  0  0  0  0
 34 35  2  0  0  0  0
 34 41  1  0  0  0  0
 42 36  2  0  0  0  0
 28 43  1  6  0  0  0
 45 44  2  0  0  0  0
  5 44  1  0  0  0  0
 46 44  1  0  0  0  0
 47 44  1  0  0  0  0
 49 48  1  6  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 52 50  1  0  0  0  0
 51 53  1  0  0  0  0
 53 52  1  0  0  0  0
 53 54  1  6  0  0  0
 52 55  1  1  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 60  1  0  0  0  0
 59 61  2  0  0  0  0
 60 61  1  0  0  0  0
 62 48  1  0  0  0  0
 57 48  1  0  0  0  0
 63 62  2  0  0  0  0
 56 57  2  0  0  0  0
 56 63  1  0  0  0  0
 64 58  2  0  0  0  0
 50 65  1  1  0  0  0
 47 54  1  0  0  0  0
 66 61  1  0  0  0  0
 67 39  1  0  0  0  0
M  END

HMDB0001543
     RDKit          3D
Diguanosine hexaphosphate
 98103  0  0  0  0  0  0  0  0999 V2000
  -12.6578    4.1150    1.4295 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9334    3.2773    0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7041    1.9815    0.8283 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1069    1.1861   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7406    1.7093   -1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2285    0.7370   -2.0361 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2544   -0.4134   -1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7782   -0.1273   -0.1214 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8759   -1.0300    1.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7616   -0.6494    1.8858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6865   -1.1024    1.2493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6901   -0.2850    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7470    0.2650    1.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4878    0.9542    0.4572 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.8504    2.0219    1.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0679    1.5833   -0.9688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766   -0.2901    0.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2735   -0.8370   -1.3549 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.5448   -1.5136   -1.8768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801    0.3452   -2.4692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025   -2.0917   -1.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3424   -2.3128    0.0543 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0570   -3.0926   -0.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983   -3.1505    1.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0801   -0.7738    0.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7630    0.0188    0.0439 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9641    0.5937   -1.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628    1.2219    1.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133   -1.1223   -0.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863   -1.2946    1.5477 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.0379   -1.5946    2.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835   -2.5096    1.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550    0.2009    1.9239 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841    0.4973    0.6532 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.7707    1.6788    0.9839 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327    0.8567   -0.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8656   -0.9170    0.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3312   -0.4348   -0.0831 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.3345    0.0253   -1.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7532    1.0686    0.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6587   -1.3459    0.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1820   -1.9047   -1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5885   -1.3653   -1.0685 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2145   -1.5707    0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3031   -0.6409   -0.1532 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9414   -0.2233    1.0101 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9693   -0.7115    2.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6305    0.1074    3.0926 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0688    1.1756    2.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8139    2.2959    2.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2100    2.5137    3.9281 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1017    3.1673    1.8144 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6959    2.9862    0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0569    3.9195   -0.4570 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9678    1.8919    0.1910 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6380    0.9682    1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9127   -1.4043   -1.2590 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6682   -0.5828   -2.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5676   -1.7428   -2.0779 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5405   -0.8464   -3.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0313   -2.3500    0.4465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3376   -3.5039    0.9710 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5080   -2.4281    0.6727 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8041   -3.2856    1.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9555    3.0335   -1.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6250    3.5528   -2.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5515    3.7685   -0.6857 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1976    4.8878    1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6530    3.8742    1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9507   -1.3569   -1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7791   -0.9212    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1051   -1.6303    2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2811    0.7206    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3442   -0.5903   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9412    0.9716   -1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945    1.2058   -2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903   -3.7461    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933    2.0953    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459   -3.2642    1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954    0.5217   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386    0.8039    1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6067   -1.5231   -1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1560   -2.9814   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029   -0.2069   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7479    0.2350   -0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989   -1.6749    2.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6849    4.0500    2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4315    4.8545   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9159    3.6958   -1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3687   -2.3801   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9681   -1.0251   -2.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5855   -2.7884   -2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0961   -0.0015   -2.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6421   -2.2867   -0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2251   -4.1104    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0520   -2.7837   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9325   -3.7062    1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7339    4.7913   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  2  0
 55 56  1  0
 45 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 11 61  1  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
  5 65  1  0
 65 66  2  0
 65 67  1  0
 67  2  1  0
  8  4  1  0
 63  9  1  0
 59 43  1  0
 56 46  1  0
 56 49  2  0
  1 68  1  0
  1 69  1  0
  7 70  1  0
  9 71  1  1
 11 72  1  1
 12 73  1  0
 12 74  1  0
 16 75  1  0
 20 76  1  0
 24 77  1  0
 28 78  1  0
 32 79  1  0
 36 80  1  0
 40 81  1  0
 42 82  1  0
 42 83  1  0
 43 84  1  6
 45 85  1  6
 47 86  1  0
 52 87  1  0
 54 88  1  0
 54 89  1  0
 57 90  1  1
 58 91  1  0
 59 92  1  6
 60 93  1  0
 61 94  1  6
 62 95  1  0
 63 96  1  6
 64 97  1  0
 67 98  1  0
M  END


  Mrv0541 02231219122D          

 67 72  0  0  1  0            999 V2000
   13.9842   -5.3761    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.9842   -6.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8092   -5.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9842   -4.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1592   -5.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6342   -6.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4593   -5.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6342   -4.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6342   -5.3761    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.2843   -6.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1094   -5.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2843   -4.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2843   -5.3761    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.9344   -5.3761    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.9344   -4.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7594   -5.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9344   -6.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5845   -6.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4095   -5.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5845   -4.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5845   -5.3761    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.2345   -6.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0595   -5.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2345   -4.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2345   -5.3761    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.6385   -5.2235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6385   -6.1914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.2954   -6.8779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.7531   -5.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2107   -6.8779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8744   -6.1914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8680   -5.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2032   -7.7028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4168   -4.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4168   -4.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1255   -3.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1255   -5.3797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8341   -4.1522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8341   -4.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1576   -4.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6385   -3.8995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1255   -2.9248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2878   -7.7028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7466   -6.0906    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.4612   -6.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0321   -5.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3342   -6.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5884   -9.4629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3420   -9.1274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0566   -9.5399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5136   -8.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6697   -8.9878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3342   -8.2342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7466   -7.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4768   -9.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2607   -9.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8739   -9.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761   -9.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7024   -8.2435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3047   -8.5405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9177   -7.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4168  -10.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5964  -10.3562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8630   -9.8996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1428  -10.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7461   -7.1814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5487   -5.3832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  3  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  7 13  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 11 14  1  0  0  0  0
 16 21  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 19 25  1  0  0  0  0
 22 25  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 28  1  0  0  0  0
 29 31  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  1  0  0  0
 23 32  1  0  0  0  0
 30 33  1  6  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 40 26  1  0  0  0  0
 35 26  1  0  0  0  0
 41 40  2  0  0  0  0
 34 35  2  0  0  0  0
 34 41  1  0  0  0  0
 42 36  2  0  0  0  0
 28 43  1  6  0  0  0
 45 44  2  0  0  0  0
  5 44  1  0  0  0  0
 46 44  1  0  0  0  0
 47 44  1  0  0  0  0
 49 48  1  6  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 52 50  1  0  0  0  0
 51 53  1  0  0  0  0
 53 52  1  0  0  0  0
 53 54  1  6  0  0  0
 52 55  1  1  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 60  1  0  0  0  0
 59 61  2  0  0  0  0
 60 61  1  0  0  0  0
 62 48  1  0  0  0  0
 57 48  1  0  0  0  0
 63 62  2  0  0  0  0
 56 57  2  0  0  0  0
 56 63  1  0  0  0  0
 64 58  2  0  0  0  0
 50 65  1  1  0  0  0
 47 54  1  0  0  0  0
 66 61  1  0  0  0  0
 67 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001543

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H31N10O30P7/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(53-17)1-51-61(37,38)55-63(41,42)57-65(45,46)59-67(49,50)60-66(47,48)58-64(43,44)56-62(39,40)52-2-6-10(32)12(34)18(54-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1

> <INCHI_KEY>
SUBCCLLJUFUQFC-MHARETSRSA-N

> <FORMULA>
C20H31N10O30P7

> <MOLECULAR_WEIGHT>
1108.3255

> <EXACT_MASS>
1107.937085286

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
82.1503821577732

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
-7.170255506

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7

> <JCHEM_PKA>
0.7378709387143592

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.1818357460599449

> <JCHEM_POLAR_SURFACE_AREA>
604.9200000000001

> <JCHEM_REFRACTIVITY>
201.57350000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001543
     RDKit          3D
Diguanosine hexaphosphate
 98103  0  0  0  0  0  0  0  0999 V2000
  -12.6578    4.1150    1.4295 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9334    3.2773    0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7041    1.9815    0.8283 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1069    1.1861   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7406    1.7093   -1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2285    0.7370   -2.0361 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2544   -0.4134   -1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7782   -0.1273   -0.1214 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8759   -1.0300    1.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7616   -0.6494    1.8858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6865   -1.1024    1.2493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6901   -0.2850    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7470    0.2650    1.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4878    0.9542    0.4572 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.8504    2.0219    1.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0679    1.5833   -0.9688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766   -0.2901    0.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2735   -0.8370   -1.3549 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.5448   -1.5136   -1.8768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801    0.3452   -2.4692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025   -2.0917   -1.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3424   -2.3128    0.0543 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0570   -3.0926   -0.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983   -3.1505    1.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0801   -0.7738    0.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7630    0.0188    0.0439 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9641    0.5937   -1.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628    1.2219    1.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133   -1.1223   -0.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863   -1.2946    1.5477 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.0379   -1.5946    2.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835   -2.5096    1.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550    0.2009    1.9239 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841    0.4973    0.6532 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.7707    1.6788    0.9839 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327    0.8567   -0.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8656   -0.9170    0.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3312   -0.4348   -0.0831 P   0  0  0  0  0  5  0  0  0  0  0  0
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   -8.6421   -2.2867   -0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2251   -4.1104    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0520   -2.7837   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9325   -3.7062    1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  P   UNK     0      26.104 -10.035   0.000  0.00  0.00           P+0
HETATM    2  O   UNK     0      26.104 -11.575   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      27.644 -10.035   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      26.104  -8.495   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      24.564 -10.035   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      29.184 -11.575   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      30.724 -10.035   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      29.184  -8.495   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0      29.184 -10.035   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0      32.264 -11.575   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      33.804 -10.035   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      32.264  -8.495   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0      32.264 -10.035   0.000  0.00  0.00           P+0
HETATM   14  P   UNK     0      35.344 -10.035   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0      35.344  -8.495   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      36.884 -10.035   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      35.344 -11.575   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      38.424 -11.575   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      39.964 -10.035   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      38.424  -8.495   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0      38.424 -10.035   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0      41.504 -11.575   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      43.044 -10.035   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      41.504  -8.495   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      41.504 -10.035   0.000  0.00  0.00           P+0
HETATM   26  N   UNK     0      47.859  -9.751   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      47.859 -11.557   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      47.218 -12.839   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      46.206 -10.622   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      45.193 -12.839   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      44.566 -11.557   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      44.554 -10.035   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      45.179 -14.379   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      49.311  -7.751   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      49.311  -9.278   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      50.634  -6.987   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      50.634 -10.042   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0      51.957  -7.751   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      51.957  -9.278   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      46.961  -8.515   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      47.859  -7.279   0.000  0.00  0.00           N+0
HETATM   42  O   UNK     0      50.634  -5.460   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      47.204 -14.379   0.000  0.00  0.00           O+0
HETATM   44  P   UNK     0      23.794 -11.369   0.000  0.00  0.00           P+0
HETATM   45  O   UNK     0      25.128 -12.139   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      22.460 -10.599   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      23.024 -12.703   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0      19.765 -17.664   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      21.172 -17.038   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      22.506 -17.808   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      21.492 -15.531   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      23.650 -16.777   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      23.024 -15.371   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      23.794 -14.037   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      25.157 -17.098   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      17.287 -17.925   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      18.431 -16.894   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      15.822 -17.449   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0      18.111 -15.388   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      15.502 -15.942   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0      16.646 -14.912   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      19.445 -19.170   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0      17.913 -19.332   0.000  0.00  0.00           N+0
HETATM   64  O   UNK     0      14.678 -18.479   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      22.667 -19.339   0.000  0.00  0.00           O+0
HETATM   66  N   UNK     0      16.326 -13.405   0.000  0.00  0.00           N+0
HETATM   67  N   UNK     0      53.291 -10.049   0.000  0.00  0.00           N+0
CONECT    1    2    3    4    5                                             
CONECT    2    1                                                            
CONECT    3    1    9                                                       
CONECT    4    1                                                            
CONECT    5    1   44                                                       
CONECT    6    9                                                            
CONECT    7    9   13                                                       
CONECT    8    9                                                            
CONECT    9    3    6    7    8                                             
CONECT   10   13                                                            
CONECT   11   13   14                                                       
CONECT   12   13                                                            
CONECT   13    7   10   11   12                                             
CONECT   14   15   16   17   11                                             
CONECT   15   14                                                            
CONECT   16   14   21                                                       
CONECT   17   14                                                            
CONECT   18   21                                                            
CONECT   19   21   25                                                       
CONECT   20   21                                                            
CONECT   21   16   18   19   20                                             
CONECT   22   25                                                            
CONECT   23   25   32                                                       
CONECT   24   25                                                            
CONECT   25   19   22   23   24                                             
CONECT   26   27   40   35                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   30   43                                                  
CONECT   29   27   31                                                       
CONECT   30   28   31   33                                                  
CONECT   31   29   30   32                                                  
CONECT   32   31   23                                                       
CONECT   33   30                                                            
CONECT   34   36   35   41                                                  
CONECT   35   37   26   34                                                  
CONECT   36   34   38   42                                                  
CONECT   37   35   39                                                       
CONECT   38   36   39                                                       
CONECT   39   37   38   67                                                  
CONECT   40   26   41                                                       
CONECT   41   40   34                                                       
CONECT   42   36                                                            
CONECT   43   28                                                            
CONECT   44   45    5   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44   54                                                       
CONECT   48   49   62   57                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49   52   65                                                  
CONECT   51   49   53                                                       
CONECT   52   50   53   55                                                  
CONECT   53   51   52   54                                                  
CONECT   54   53   47                                                       
CONECT   55   52                                                            
CONECT   56   58   57   63                                                  
CONECT   57   59   48   56                                                  
CONECT   58   56   60   64                                                  
CONECT   59   57   61                                                       
CONECT   60   58   61                                                       
CONECT   61   59   60   66                                                  
CONECT   62   48   63                                                       
CONECT   63   62   56                                                       
CONECT   64   58                                                            
CONECT   65   50                                                            
CONECT   66   61                                                            
CONECT   67   39                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  144    0
END

COMPND    HMDB0001543
HETATM    1  N1  UNL     1     -12.658   4.115   1.430  1.00  0.00           N  
HETATM    2  C1  UNL     1     -11.933   3.277   0.526  1.00  0.00           C  
HETATM    3  N2  UNL     1     -11.704   1.981   0.828  1.00  0.00           N  
HETATM    4  C2  UNL     1     -11.107   1.186  -0.088  1.00  0.00           C  
HETATM    5  C3  UNL     1     -10.741   1.709  -1.309  1.00  0.00           C  
HETATM    6  N3  UNL     1     -10.228   0.737  -2.036  1.00  0.00           N  
HETATM    7  C4  UNL     1     -10.254  -0.413  -1.300  1.00  0.00           C  
HETATM    8  N4  UNL     1     -10.778  -0.127  -0.121  1.00  0.00           N  
HETATM    9  C5  UNL     1     -10.876  -1.030   1.021  1.00  0.00           C  
HETATM   10  O1  UNL     1      -9.762  -0.649   1.886  1.00  0.00           O  
HETATM   11  C6  UNL     1      -8.686  -1.102   1.249  1.00  0.00           C  
HETATM   12  C7  UNL     1      -7.690  -0.285   0.555  1.00  0.00           C  
HETATM   13  O2  UNL     1      -6.747   0.265   1.420  1.00  0.00           O  
HETATM   14  P1  UNL     1      -5.488   0.954   0.457  1.00  0.00           P  
HETATM   15  O3  UNL     1      -4.850   2.022   1.289  1.00  0.00           O  
HETATM   16  O4  UNL     1      -6.068   1.583  -0.969  1.00  0.00           O  
HETATM   17  O5  UNL     1      -4.377  -0.290   0.209  1.00  0.00           O  
HETATM   18  P2  UNL     1      -4.273  -0.837  -1.355  1.00  0.00           P  
HETATM   19  O6  UNL     1      -5.545  -1.514  -1.877  1.00  0.00           O  
HETATM   20  O7  UNL     1      -3.780   0.345  -2.469  1.00  0.00           O  
HETATM   21  O8  UNL     1      -3.103  -2.092  -1.421  1.00  0.00           O  
HETATM   22  P3  UNL     1      -2.342  -2.313   0.054  1.00  0.00           P  
HETATM   23  O9  UNL     1      -1.057  -3.093  -0.113  1.00  0.00           O  
HETATM   24  O10 UNL     1      -3.398  -3.150   1.080  1.00  0.00           O  
HETATM   25  O11 UNL     1      -2.080  -0.774   0.696  1.00  0.00           O  
HETATM   26  P4  UNL     1      -0.763   0.019   0.044  1.00  0.00           P  
HETATM   27  O12 UNL     1      -0.964   0.594  -1.311  1.00  0.00           O  
HETATM   28  O13 UNL     1      -0.263   1.222   1.147  1.00  0.00           O  
HETATM   29  O14 UNL     1       0.513  -1.122  -0.031  1.00  0.00           O  
HETATM   30  P5  UNL     1       1.086  -1.295   1.548  1.00  0.00           P  
HETATM   31  O15 UNL     1      -0.038  -1.595   2.457  1.00  0.00           O  
HETATM   32  O16 UNL     1       2.283  -2.510   1.501  1.00  0.00           O  
HETATM   33  O17 UNL     1       1.855   0.201   1.924  1.00  0.00           O  
HETATM   34  P6  UNL     1       2.884   0.497   0.653  1.00  0.00           P  
HETATM   35  O18 UNL     1       3.771   1.679   0.984  1.00  0.00           O  
HETATM   36  O19 UNL     1       2.033   0.857  -0.742  1.00  0.00           O  
HETATM   37  O20 UNL     1       3.866  -0.917   0.446  1.00  0.00           O  
HETATM   38  P7  UNL     1       5.331  -0.435  -0.083  1.00  0.00           P  
HETATM   39  O21 UNL     1       5.335   0.025  -1.552  1.00  0.00           O  
HETATM   40  O22 UNL     1       5.753   1.069   0.806  1.00  0.00           O  
HETATM   41  O23 UNL     1       6.659  -1.346   0.150  1.00  0.00           O  
HETATM   42  C8  UNL     1       7.182  -1.905  -1.082  1.00  0.00           C  
HETATM   43  C9  UNL     1       8.588  -1.365  -1.069  1.00  0.00           C  
HETATM   44  O24 UNL     1       9.214  -1.571   0.162  1.00  0.00           O  
HETATM   45  C10 UNL     1      10.303  -0.641  -0.153  1.00  0.00           C  
HETATM   46  N5  UNL     1      10.941  -0.223   1.010  1.00  0.00           N  
HETATM   47  C11 UNL     1      10.969  -0.712   2.264  1.00  0.00           C  
HETATM   48  N6  UNL     1      11.631   0.107   3.093  1.00  0.00           N  
HETATM   49  C12 UNL     1      12.069   1.176   2.394  1.00  0.00           C  
HETATM   50  C13 UNL     1      12.814   2.296   2.771  1.00  0.00           C  
HETATM   51  O25 UNL     1      13.210   2.514   3.928  1.00  0.00           O  
HETATM   52  N7  UNL     1      13.102   3.167   1.814  1.00  0.00           N  
HETATM   53  C14 UNL     1      12.696   2.986   0.538  1.00  0.00           C  
HETATM   54  N8  UNL     1      13.057   3.919  -0.457  1.00  0.00           N  
HETATM   55  N9  UNL     1      11.968   1.892   0.191  1.00  0.00           N  
HETATM   56  C15 UNL     1      11.638   0.968   1.094  1.00  0.00           C  
HETATM   57  C16 UNL     1      10.913  -1.404  -1.259  1.00  0.00           C  
HETATM   58  O26 UNL     1      11.668  -0.583  -2.062  1.00  0.00           O  
HETATM   59  C17 UNL     1       9.568  -1.743  -2.078  1.00  0.00           C  
HETATM   60  O27 UNL     1       9.540  -0.846  -3.112  1.00  0.00           O  
HETATM   61  C18 UNL     1      -9.031  -2.350   0.447  1.00  0.00           C  
HETATM   62  O28 UNL     1      -8.338  -3.504   0.971  1.00  0.00           O  
HETATM   63  C19 UNL     1     -10.508  -2.428   0.673  1.00  0.00           C  
HETATM   64  O29 UNL     1     -10.804  -3.286   1.744  1.00  0.00           O  
HETATM   65  C20 UNL     1     -10.955   3.034  -1.637  1.00  0.00           C  
HETATM   66  O30 UNL     1     -10.625   3.553  -2.727  1.00  0.00           O  
HETATM   67  N10 UNL     1     -11.551   3.768  -0.686  1.00  0.00           N  
HETATM   68  H1  UNL     1     -12.198   4.888   1.899  1.00  0.00           H  
HETATM   69  H2  UNL     1     -13.653   3.874   1.587  1.00  0.00           H  
HETATM   70  H3  UNL     1      -9.951  -1.357  -1.708  1.00  0.00           H  
HETATM   71  H4  UNL     1     -11.779  -0.921   1.593  1.00  0.00           H  
HETATM   72  H5  UNL     1      -8.105  -1.630   2.168  1.00  0.00           H  
HETATM   73  H6  UNL     1      -8.281   0.721   0.294  1.00  0.00           H  
HETATM   74  H7  UNL     1      -7.344  -0.590  -0.416  1.00  0.00           H  
HETATM   75  H8  UNL     1      -5.941   0.972  -1.741  1.00  0.00           H  
HETATM   76  H9  UNL     1      -3.595   1.206  -2.071  1.00  0.00           H  
HETATM   77  H10 UNL     1      -2.890  -3.746   1.666  1.00  0.00           H  
HETATM   78  H11 UNL     1      -0.193   2.095   0.688  1.00  0.00           H  
HETATM   79  H12 UNL     1       1.846  -3.264   1.051  1.00  0.00           H  
HETATM   80  H13 UNL     1       2.395   0.522  -1.577  1.00  0.00           H  
HETATM   81  H14 UNL     1       5.739   0.804   1.785  1.00  0.00           H  
HETATM   82  H15 UNL     1       6.607  -1.523  -1.907  1.00  0.00           H  
HETATM   83  H16 UNL     1       7.156  -2.981  -1.028  1.00  0.00           H  
HETATM   84  H17 UNL     1       8.403  -0.207  -1.083  1.00  0.00           H  
HETATM   85  H18 UNL     1       9.748   0.235  -0.670  1.00  0.00           H  
HETATM   86  H19 UNL     1      10.499  -1.675   2.548  1.00  0.00           H  
HETATM   87  H20 UNL     1      13.685   4.050   2.035  1.00  0.00           H  
HETATM   88  H21 UNL     1      13.432   4.855  -0.277  1.00  0.00           H  
HETATM   89  H22 UNL     1      12.916   3.696  -1.469  1.00  0.00           H  
HETATM   90  H23 UNL     1      11.369  -2.380  -1.050  1.00  0.00           H  
HETATM   91  H24 UNL     1      11.968  -1.025  -2.884  1.00  0.00           H  
HETATM   92  H25 UNL     1       9.585  -2.788  -2.366  1.00  0.00           H  
HETATM   93  H26 UNL     1       9.096  -0.001  -2.815  1.00  0.00           H  
HETATM   94  H27 UNL     1      -8.642  -2.287  -0.572  1.00  0.00           H  
HETATM   95  H28 UNL     1      -8.225  -4.110   0.202  1.00  0.00           H  
HETATM   96  H29 UNL     1     -11.052  -2.784  -0.239  1.00  0.00           H  
HETATM   97  H30 UNL     1      -9.932  -3.706   1.978  1.00  0.00           H  
HETATM   98  H31 UNL     1     -11.734   4.791  -0.884  1.00  0.00           H  
CONECT    1    2   68   69
CONECT    2    3    3   67
CONECT    3    4
CONECT    4    5    5    8
CONECT    5    6   65
CONECT    6    7    7
CONECT    7    8   70
CONECT    8    9
CONECT    9   10   63   71
CONECT   10   11
CONECT   11   12   61   72
CONECT   12   13   73   74
CONECT   13   14
CONECT   14   15   15   16   17
CONECT   16   75
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   20   76
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   77
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   28   78
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   32   79
CONECT   33   34
CONECT   34   35   35   36   37
CONECT   36   80
CONECT   37   38
CONECT   38   39   39   40   41
CONECT   40   81
CONECT   41   42
CONECT   42   43   82   83
CONECT   43   44   59   84
CONECT   44   45
CONECT   45   46   57   85
CONECT   46   47   56
CONECT   47   48   48   86
CONECT   48   49
CONECT   49   50   56   56
CONECT   50   51   51   52
CONECT   52   53   87
CONECT   53   54   55   55
CONECT   54   88   89
CONECT   55   56
CONECT   57   58   59   90
CONECT   58   91
CONECT   59   60   92
CONECT   60   93
CONECT   61   62   63   94
CONECT   62   95
CONECT   63   64   96
CONECT   64   97
CONECT   65   66   66   67
CONECT   67   98
END

HMDB0001543
     RDKit          3D
Diguanosine hexaphosphate
 98103  0  0  0  0  0  0  0  0999 V2000
  -12.6578    4.1150    1.4295 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9334    3.2773    0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7041    1.9815    0.8283 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1069    1.1861   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7406    1.7093   -1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2285    0.7370   -2.0361 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2544   -0.4134   -1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7782   -0.1273   -0.1214 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8759   -1.0300    1.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7616   -0.6494    1.8858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6865   -1.1024    1.2493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6901   -0.2850    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7470    0.2650    1.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4878    0.9542    0.4572 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.8504    2.0219    1.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0679    1.5833   -0.9688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766   -0.2901    0.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2735   -0.8370   -1.3549 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.5448   -1.5136   -1.8768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801    0.3452   -2.4692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025   -2.0917   -1.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3424   -2.3128    0.0543 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0570   -3.0926   -0.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983   -3.1505    1.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0801   -0.7738    0.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7630    0.0188    0.0439 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9641    0.5937   -1.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628    1.2219    1.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133   -1.1223   -0.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863   -1.2946    1.5477 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.0379   -1.5946    2.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835   -2.5096    1.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550    0.2009    1.9239 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841    0.4973    0.6532 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.7707    1.6788    0.9839 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327    0.8567   -0.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8656   -0.9170    0.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3312   -0.4348   -0.0831 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.3345    0.0253   -1.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7532    1.0686    0.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6587   -1.3459    0.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1820   -1.9047   -1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5885   -1.3653   -1.0685 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2145   -1.5707    0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3031   -0.6409   -0.1532 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9414   -0.2233    1.0101 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9693   -0.7115    2.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6305    0.1074    3.0926 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0688    1.1756    2.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8139    2.2959    2.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2100    2.5137    3.9281 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1017    3.1673    1.8144 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6959    2.9862    0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0569    3.9195   -0.4570 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9678    1.8919    0.1910 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6380    0.9682    1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9127   -1.4043   -1.2590 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6682   -0.5828   -2.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5676   -1.7428   -2.0779 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5405   -0.8464   -3.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0313   -2.3500    0.4465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3376   -3.5039    0.9710 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5080   -2.4281    0.6727 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8041   -3.2856    1.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9555    3.0335   -1.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6250    3.5528   -2.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5515    3.7685   -0.6857 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1976    4.8878    1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6530    3.8742    1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9507   -1.3569   -1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7791   -0.9212    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1051   -1.6303    2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2811    0.7206    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3442   -0.5903   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9412    0.9716   -1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945    1.2058   -2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903   -3.7461    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933    2.0953    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459   -3.2642    1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954    0.5217   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386    0.8039    1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6067   -1.5231   -1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1560   -2.9814   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029   -0.2069   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7479    0.2350   -0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989   -1.6749    2.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6849    4.0500    2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4315    4.8545   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9159    3.6958   -1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3687   -2.3801   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9681   -1.0251   -2.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5855   -2.7884   -2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0961   -0.0015   -2.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6421   -2.2867   -0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2251   -4.1104    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0520   -2.7837   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9325   -3.7062    1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7339    4.7913   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
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 33 34  1  0
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 37 38  1  0
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 38 40  1  0
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  7 70  1  0
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 67 98  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Diguanosine hexaphosphoric acid	Generator
Guanosine 5'-(heptahydrogen hexaphosphate) P->5'-ester with guanosine	HMDB
Bis({[({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy})phosphinate	Generator, HMDB

Chemical Formula

C₂₀H₃₁N₁₀O₃₀P₇

Average Molecular Weight

1108.3255

Monoisotopic Molecular Weight

1107.937085286

IUPAC Name

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

Traditional Name

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

CAS Registry Number

83269-95-8

SMILES

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

InChI Identifier

InChI=1S/C20H31N10O30P7/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(53-17)1-51-61(37,38)55-63(41,42)57-65(45,46)59-67(49,50)60-66(47,48)58-64(43,44)56-62(39,40)52-2-6-10(32)12(34)18(54-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1

InChI Key

SUBCCLLJUFUQFC-MHARETSRSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

(5'->5')-dinucleotides

Sub Class

Not Available

Direct Parent

(5'->5')-dinucleotides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	19.8 g/L	ALOGPS
logP	1.18	ALOGPS
logP	-7.2	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	0.18	ChemAxon
Physiological Charge	-7	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	604.92 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	201.57 m³·mol⁻¹	ChemAxon
Polarizability	82.15 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	255.149	32859911
AllCCS	[M-H]-	274.397	32859911
DeepCCS	[M+H]+	199.836	30932474
DeepCCS	[M-H]-	198.059	30932474
DeepCCS	[M-2H]-	232.093	30932474
DeepCCS	[M+Na]+	205.869	30932474
AllCCS	[M+H]+	255.1	32859911
AllCCS	[M+H-H2O]+	256.2	32859911
AllCCS	[M+NH4]+	254.1	32859911
AllCCS	[M+Na]+	253.8	32859911
AllCCS	[M-H]-	274.4	32859911
AllCCS	[M+Na-2H]-	278.2	32859911
AllCCS	[M+HCOO]-	282.3	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 - Diguanosine hexaphosphate 10V, Positive-QTOF	splash10-0udi-1900011000-ddde680dc594e3f85717	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine hexaphosphate 20V, Positive-QTOF	splash10-0udi-0900000000-3949d629435601c52fcb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine hexaphosphate 40V, Positive-QTOF	splash10-0udi-0900000000-781b4041be06c26bba71	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine hexaphosphate 10V, Negative-QTOF	splash10-0pb9-1900000010-bc9f04dcb0baa4aebd81	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine hexaphosphate 20V, Negative-QTOF	splash10-0udi-3900000010-1f87244732574c1bfc63	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine hexaphosphate 40V, Negative-QTOF	splash10-0udi-2901131110-eae9e61916064e5562b7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine hexaphosphate 10V, Negative-QTOF	splash10-0a4i-0900000000-cfdf887b86e4452c65ff	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine hexaphosphate 20V, Negative-QTOF	splash10-0pb9-7900000122-4fb12ba89d2ed51955ea	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine hexaphosphate 40V, Negative-QTOF	splash10-0007-6100202920-5d22fe1eb3fd4466e240	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine hexaphosphate 10V, Positive-QTOF	splash10-0udi-0900000000-61eae425eff03c268203	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine hexaphosphate 20V, Positive-QTOF	splash10-0udi-0900000000-b70e90167a92a5e623c0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine hexaphosphate 40V, Positive-QTOF	splash10-0udr-0900000020-d6892a3406eb0ebd35a5	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022681

KNApSAcK ID

Not Available

Chemspider ID

35013037

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477734

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

Schluter, Hartmut; Gross, Isolde; Bachmann, Jurgen; Kaufmann, Raimund; Van Der Giet, Marcus; Tepel, Martin; Nofer, Jerzy-Roch; Assmann, Gerd; Karas, Michael; Jankowski, Joachim; Zidek, Walter. Adenosine(5') oligophospho-(5') guanosines and guanosine(5') oligophospho-(5') guanosines in human platelets. Journal of Clinical Investigation (1998), 101(3), 682-688.

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Diguanosine hexaphosphate (HMDB0001543)

MOL for HMDB0001543 (Diguanosine hexaphosphate)

3D MOL for HMDB0001543 (Diguanosine hexaphosphate)

3D SDF for HMDB0001543 (Diguanosine hexaphosphate)

3D-SDF for HMDB0001543 (Diguanosine hexaphosphate)

PDB for HMDB0001543 (Diguanosine hexaphosphate)

3D PDB for HMDB0001543 (Diguanosine hexaphosphate)

SMILES for HMDB0001543 (Diguanosine hexaphosphate)

INCHI for HMDB0001543 (Diguanosine hexaphosphate)

Structure for HMDB0001543 (Diguanosine hexaphosphate)

3D Structure for HMDB0001543 (Diguanosine hexaphosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra