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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 14:58:36 UTC

HMDB ID

HMDB0001380

Secondary Accession Numbers

HMDB01380

Metabolite Identification

Common Name

Diguanosine pentaphosphate

Description

Diguanosine pentaphosphate is a diguanosine polyphosphate. Diguanosine polyphosphates (GpnGs) are found in human platelets, among a number of dinucleoside polyphosphates, which vary with respect to the number of phosphate groups and the nucleoside moieties; not only diguanosine polyphosphates (GpnG) are found, but also mixed dinucleoside polyphosphates containing one adenosine and one guanosine moiety (ApnG). The vasoactive nucleotides that can be detected in human plasma contain short(n=2-3)and long(n=4-6)polyphosphate groups. 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 02231219062D          

 59 64  0  0  1  0            999 V2000
   19.1540   -9.9131    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   17.9559  -15.5019    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   18.8546  -11.3103    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   18.2554  -14.1045    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   18.5551  -12.7074    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   18.4157   -7.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4240  -18.3507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4586   -5.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3595  -19.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5111   -7.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3625  -17.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9004   -9.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2096  -16.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4075  -10.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7024  -14.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9390   -9.6594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7410  -15.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3690  -10.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1710  -15.7554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0120   -4.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1564  -22.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3014  -11.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8086  -13.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2424  -10.7572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6434  -13.5515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4667  -11.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8677  -14.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3400  -12.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7700  -12.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7506   -6.1634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6515  -19.8030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3659   -4.7914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1564  -19.6419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4878   -5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6515  -21.1309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4097   -3.7293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4419  -20.8794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8074   -3.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7275  -19.6419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2022   -6.3959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6928  -18.7653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6861   -7.0641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6942  -17.9403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4172   -6.6495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9078  -19.0190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1999   -7.7307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9101  -17.6841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4536   -8.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6564  -16.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7528   -5.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8708  -20.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9704   -6.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1328  -20.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9682   -5.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8708  -20.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7966   -4.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1564  -21.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1942   -3.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4419  -20.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  1  0  0  0
  1 18  2  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  1  0  0  0
  2 19  2  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  3 24  1  1  0  0  0
  3 26  2  0  0  0  0
  4 15  1  0  0  0  0
  4 23  1  0  0  0  0
  4 25  1  6  0  0  0
  4 27  2  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 28  1  1  0  0  0
  5 29  2  0  0  0  0
  6 44  1  0  0  0  0
  6 46  1  0  0  0  0
  7 45  1  0  0  0  0
  7 47  1  0  0  0  0
 40  8  1  6  0  0  0
 41  9  1  6  0  0  0
 42 10  1  6  0  0  0
 43 11  1  6  0  0  0
 12 48  1  0  0  0  0
 13 49  1  0  0  0  0
 20 56  2  0  0  0  0
 21 57  2  0  0  0  0
 44 30  1  1  0  0  0
 30 50  1  0  0  0  0
 30 52  1  0  0  0  0
 45 31  1  1  0  0  0
 31 51  1  0  0  0  0
 31 53  1  0  0  0  0
 32 50  1  0  0  0  0
 32 58  1  0  0  0  0
 33 51  1  0  0  0  0
 33 59  1  0  0  0  0
 34 52  2  0  0  0  0
 34 54  1  0  0  0  0
 35 53  2  0  0  0  0
 35 55  1  0  0  0  0
 36 56  1  0  0  0  0
 36 58  2  0  0  0  0
 37 57  1  0  0  0  0
 37 59  2  0  0  0  0
 38 58  1  0  0  0  0
 39 59  1  0  0  0  0
 40 42  1  0  0  0  0
 40 44  1  0  0  0  0
 41 43  1  0  0  0  0
 41 45  1  0  0  0  0
 42 46  1  0  0  0  0
 43 47  1  0  0  0  0
 46 48  1  1  0  0  0
 47 49  1  1  0  0  0
 50 54  2  0  0  0  0
 51 55  2  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
M  END

HMDB0001380
     RDKit          3D
Diguanosine pentaphosphate
 88 93  0  0  0  0  0  0  0  0999 V2000
   13.6611    1.8319   -0.3196 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8050    1.0151    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2448    0.3694    1.5512 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4243   -0.4043    2.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8464   -0.9901    3.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1135   -0.5559    1.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0550   -1.2359    2.3782 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9884   -1.0086    1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3283   -0.1931    0.5850 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5377    0.3314   -0.5076 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4229   -0.4737   -0.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966    0.2741   -1.5635 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1357   -0.1033   -1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944    0.1085   -0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867   -0.2710    0.2350 P   0  0  1  0  0  5  0  0  0  0  0  0
    3.1019   -0.7580    1.6679 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2176    1.1328    0.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335   -1.4201   -0.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709   -2.9425   -0.1843 P   0  0  1  0  0  5  0  0  0  0  0  0
    3.7737   -3.7194   -1.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551   -2.8741    1.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052   -3.7547   -0.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856   -3.0156    0.8723 P   0  0  1  0  0  5  0  0  0  0  0  0
   -0.9392   -3.9254    0.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708   -2.8455    2.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574   -1.4747    0.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349   -1.3987    0.1281 P   0  0  2  0  0  5  0  0  0  0  0  0
   -2.5385   -2.0053    1.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2185   -2.3614   -1.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3145    0.1708   -0.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808    0.8617    1.0910 P   0  0  1  0  0  5  0  0  0  0  0  0
   -2.3379    0.6939    2.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897    2.4885    0.7669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6336    0.0447    1.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2345   -0.1412    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5602   -0.8769    0.2275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3907   -0.1374    1.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6051    0.0178    0.3716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3380    1.1779    0.7713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9454    2.3742    1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0244    3.1573    1.4710 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1280    2.4652    1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4709    2.7782    1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8483    3.9072    1.6550 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3505    1.8314    0.8824 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9411    0.6087    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9088   -0.3596    0.0661 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6326    0.3230    0.3870 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7016    1.2304    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2494    0.0357   -1.1171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3407   -0.3514   -1.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1519   -1.0082   -1.1339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7506   -2.2694   -1.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7896    1.7208   -1.2344 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3194    2.4193   -2.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8688    1.6472   -0.1475 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7334    2.7152   -0.2082 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6298    0.0989    0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    0.8574    0.0909 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1693    2.6072    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7773    1.6523   -1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0177   -1.4226    1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1514    0.5140   -1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8974    0.1060   -2.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9285   -1.1254   -1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400    0.6111   -2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751    1.9455    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854   -3.4649    2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506   -2.3615    2.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1524   -2.6357   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0988    2.6696    0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5241   -0.6907   -0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3777    0.8772   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3046   -1.8751    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1807   -0.9193    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9066    2.6509    1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6798   -1.3761    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8804   -0.0968   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3534   -0.6286    0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8104    0.9900   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0857   -0.1861   -2.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4263   -0.8310   -1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0885   -2.9892   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833    2.2192   -0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7932    1.7329   -2.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223    1.5859    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5835    3.2584    0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1954    1.3695   -0.7755 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
  4  6  1  0
  6  7  1  0
  7  8  2  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
 15 14  1  6
 15 16  2  0
 15 17  1  0
 15 18  1  0
 19 18  1  6
 19 20  2  0
 19 21  1  0
 19 22  1  0
 23 22  1  6
 23 24  2  0
 23 25  1  0
 23 26  1  0
 27 26  1  1
 27 28  2  0
 27 29  1  0
 27 30  1  0
 31 30  1  6
 31 32  2  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
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 48 49  1  0
 38 50  1  0
 50 51  1  0
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 12 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
  9 58  1  0
 58 59  1  0
 59  2  1  0
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 56 10  1  0
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 49 39  1  0
 49 42  2  0
  1 60  1  0
  1 61  1  0
  8 62  1  0
 10 63  1  6
 12 64  1  6
 13 65  1  0
 13 66  1  0
 17 67  1  0
 21 68  1  0
 25 69  1  0
 29 70  1  0
 33 71  1  0
 35 72  1  0
 35 73  1  0
 36 74  1  1
 38 75  1  6
 40 76  1  0
 47 77  1  0
 47 78  1  0
 48 79  1  0
 50 80  1  6
 51 81  1  0
 52 82  1  6
 53 83  1  0
 54 84  1  1
 55 85  1  0
 56 86  1  1
 57 87  1  0
 59 88  1  0
M  END


  Mrv0541 02231219062D          

 59 64  0  0  1  0            999 V2000
   19.1540   -9.9131    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   17.9559  -15.5019    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   18.8546  -11.3103    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   18.2554  -14.1045    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   18.5551  -12.7074    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   18.4157   -7.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4240  -18.3507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4586   -5.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3595  -19.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5111   -7.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3625  -17.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9004   -9.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2096  -16.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4075  -10.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7024  -14.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9390   -9.6594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7410  -15.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3690  -10.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1710  -15.7554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0120   -4.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1564  -22.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3014  -11.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8086  -13.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2424  -10.7572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6434  -13.5515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4667  -11.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8677  -14.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3400  -12.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7700  -12.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7506   -6.1634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6515  -19.8030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3659   -4.7914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1564  -19.6419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4878   -5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6515  -21.1309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4097   -3.7293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4419  -20.8794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8074   -3.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7275  -19.6419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2022   -6.3959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6928  -18.7653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6861   -7.0641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6942  -17.9403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4172   -6.6495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9078  -19.0190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1999   -7.7307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9101  -17.6841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4536   -8.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6564  -16.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7528   -5.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8708  -20.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9704   -6.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1328  -20.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9682   -5.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8708  -20.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7966   -4.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1564  -21.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1942   -3.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4419  -20.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  1  0  0  0
  1 18  2  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  1  0  0  0
  2 19  2  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  3 24  1  1  0  0  0
  3 26  2  0  0  0  0
  4 15  1  0  0  0  0
  4 23  1  0  0  0  0
  4 25  1  6  0  0  0
  4 27  2  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 28  1  1  0  0  0
  5 29  2  0  0  0  0
  6 44  1  0  0  0  0
  6 46  1  0  0  0  0
  7 45  1  0  0  0  0
  7 47  1  0  0  0  0
 40  8  1  6  0  0  0
 41  9  1  6  0  0  0
 42 10  1  6  0  0  0
 43 11  1  6  0  0  0
 12 48  1  0  0  0  0
 13 49  1  0  0  0  0
 20 56  2  0  0  0  0
 21 57  2  0  0  0  0
 44 30  1  1  0  0  0
 30 50  1  0  0  0  0
 30 52  1  0  0  0  0
 45 31  1  1  0  0  0
 31 51  1  0  0  0  0
 31 53  1  0  0  0  0
 32 50  1  0  0  0  0
 32 58  1  0  0  0  0
 33 51  1  0  0  0  0
 33 59  1  0  0  0  0
 34 52  2  0  0  0  0
 34 54  1  0  0  0  0
 35 53  2  0  0  0  0
 35 55  1  0  0  0  0
 36 56  1  0  0  0  0
 36 58  2  0  0  0  0
 37 57  1  0  0  0  0
 37 59  2  0  0  0  0
 38 58  1  0  0  0  0
 39 59  1  0  0  0  0
 40 42  1  0  0  0  0
 40 44  1  0  0  0  0
 41 43  1  0  0  0  0
 41 45  1  0  0  0  0
 42 46  1  0  0  0  0
 43 47  1  0  0  0  0
 46 48  1  1  0  0  0
 47 49  1  1  0  0  0
 50 54  2  0  0  0  0
 51 55  2  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001380

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]1O[C@@H](CO[P@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2NC(N)=NC3=O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H29N10O24P5/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(49-17)1-47-55(37,38)51-57(41,42)53-59(45,46)54-58(43,44)52-56(39,40)48-2-6-10(32)12(34)18(50-6)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)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6+,9-,10+,11-,12+,17-,18+

> <INCHI_KEY>
RELSGTOCAPVUGP-DTFXMBEISA-N

> <FORMULA>
C20H29N10O24P5

> <MOLECULAR_WEIGHT>
948.3657

> <EXACT_MASS>
948.004424466

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
71.84187967920501

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
-5.291436946666668

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.1936043281215163

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4076319582801431

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6934705615424033

> <JCHEM_POLAR_SURFACE_AREA>
511.8599999999999

> <JCHEM_REFRACTIVITY>
178.96089999999984

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001380
     RDKit          3D
Diguanosine pentaphosphate
 88 93  0  0  0  0  0  0  0  0999 V2000
   13.6611    1.8319   -0.3196 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8050    1.0151    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2448    0.3694    1.5512 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4243   -0.4043    2.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8464   -0.9901    3.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1135   -0.5559    1.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0550   -1.2359    2.3782 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9884   -1.0086    1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3283   -0.1931    0.5850 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5377    0.3314   -0.5076 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4229   -0.4737   -0.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966    0.2741   -1.5635 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1357   -0.1033   -1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944    0.1085   -0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867   -0.2710    0.2350 P   0  0  1  0  0  5  0  0  0  0  0  0
    3.1019   -0.7580    1.6679 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2176    1.1328    0.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335   -1.4201   -0.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709   -2.9425   -0.1843 P   0  0  1  0  0  5  0  0  0  0  0  0
    3.7737   -3.7194   -1.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551   -2.8741    1.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052   -3.7547   -0.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856   -3.0156    0.8723 P   0  0  1  0  0  5  0  0  0  0  0  0
   -0.9392   -3.9254    0.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708   -2.8455    2.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574   -1.4747    0.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349   -1.3987    0.1281 P   0  0  2  0  0  5  0  0  0  0  0  0
   -2.5385   -2.0053    1.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2185   -2.3614   -1.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3145    0.1708   -0.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808    0.8617    1.0910 P   0  0  1  0  0  5  0  0  0  0  0  0
   -2.3379    0.6939    2.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897    2.4885    0.7669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6336    0.0447    1.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2345   -0.1412    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5602   -0.8769    0.2275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3907   -0.1374    1.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6051    0.0178    0.3716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3380    1.1779    0.7713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9454    2.3742    1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0244    3.1573    1.4710 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1280    2.4652    1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4709    2.7782    1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8483    3.9072    1.6550 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3505    1.8314    0.8824 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9411    0.6087    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9088   -0.3596    0.0661 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6326    0.3230    0.3870 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7016    1.2304    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2494    0.0357   -1.1171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3407   -0.3514   -1.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1519   -1.0082   -1.1339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7506   -2.2694   -1.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7896    1.7208   -1.2344 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3194    2.4193   -2.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8688    1.6472   -0.1475 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7334    2.7152   -0.2082 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6298    0.0989    0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    0.8574    0.0909 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1693    2.6072    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7773    1.6523   -1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0177   -1.4226    1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1514    0.5140   -1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8974    0.1060   -2.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9285   -1.1254   -1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400    0.6111   -2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751    1.9455    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854   -3.4649    2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506   -2.3615    2.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1524   -2.6357   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0988    2.6696    0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5241   -0.6907   -0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3777    0.8772   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3046   -1.8751    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1807   -0.9193    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9066    2.6509    1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6798   -1.3761    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8804   -0.0968   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3534   -0.6286    0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8104    0.9900   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0857   -0.1861   -2.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4263   -0.8310   -1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0885   -2.9892   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833    2.2192   -0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7932    1.7329   -2.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223    1.5859    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5835    3.2584    0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1954    1.3695   -0.7755 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
  4  6  1  0
  6  7  1  0
  7  8  2  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
 15 14  1  6
 15 16  2  0
 15 17  1  0
 15 18  1  0
 19 18  1  6
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 19 21  1  0
 19 22  1  0
 23 22  1  6
 23 24  2  0
 23 25  1  0
 23 26  1  0
 27 26  1  1
 27 28  2  0
 27 29  1  0
 27 30  1  0
 31 30  1  6
 31 32  2  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
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 38 50  1  0
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  9 58  1  0
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 52 82  1  6
 53 83  1  0
 54 84  1  1
 55 85  1  0
 56 86  1  1
 57 87  1  0
 59 88  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  P   UNK     0      35.754 -18.504   0.000  0.00  0.00           P+0
HETATM    2  P   UNK     0      33.518 -28.937   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      35.195 -21.113   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      34.077 -26.328   0.000  0.00  0.00           P+0
HETATM    5  P   UNK     0      34.636 -23.720   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0      34.376 -13.952   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      32.525 -34.255   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      36.323 -10.475   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      36.138 -35.936   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      38.287 -13.189   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      36.143 -32.586   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      35.281 -17.039   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      33.991 -30.402   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      36.227 -19.970   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      33.044 -27.471   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      37.219 -18.031   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      34.983 -28.463   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      34.289 -18.978   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      32.053 -29.410   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      29.889  -7.516   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      30.159 -41.285   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      34.163 -22.255   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      35.109 -25.186   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      34.052 -20.080   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      32.934 -25.296   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      36.338 -22.145   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      35.220 -27.361   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      36.101 -23.247   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      33.171 -24.194   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      33.134 -11.505   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      32.949 -36.966   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      34.283  -8.944   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      30.159 -36.665   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      30.777 -10.739   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      32.949 -39.444   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      32.498  -6.961   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      28.825 -38.975   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0      35.107  -6.407   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      27.491 -36.665   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      35.844 -11.939   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      34.893 -35.029   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      36.747 -13.186   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      34.896 -33.489   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      34.379 -12.412   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      33.428 -35.502   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      35.840 -14.431   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      33.432 -33.010   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      36.313 -15.896   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      32.959 -31.545   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      33.138  -9.974   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      31.492 -37.435   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      31.678 -11.977   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      33.848 -38.205   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      31.674  -9.498   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      31.492 -38.975   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      31.354  -7.992   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      30.159 -39.745   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      33.963  -7.437   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      28.825 -37.435   0.000  0.00  0.00           C+0
CONECT    1   12   14   16   18                                             
CONECT    2   13   15   17   19                                             
CONECT    3   14   22   24   26                                             
CONECT    4   15   23   25   27                                             
CONECT    5   22   23   28   29                                             
CONECT    6   44   46                                                       
CONECT    7   45   47                                                       
CONECT    8   40                                                            
CONECT    9   41                                                            
CONECT   10   42                                                            
CONECT   11   43                                                            
CONECT   12    1   48                                                       
CONECT   13    2   49                                                       
CONECT   14    1    3                                                       
CONECT   15    2    4                                                       
CONECT   16    1                                                            
CONECT   17    2                                                            
CONECT   18    1                                                            
CONECT   19    2                                                            
CONECT   20   56                                                            
CONECT   21   57                                                            
CONECT   22    3    5                                                       
CONECT   23    4    5                                                       
CONECT   24    3                                                            
CONECT   25    4                                                            
CONECT   26    3                                                            
CONECT   27    4                                                            
CONECT   28    5                                                            
CONECT   29    5                                                            
CONECT   30   44   50   52                                                  
CONECT   31   45   51   53                                                  
CONECT   32   50   58                                                       
CONECT   33   51   59                                                       
CONECT   34   52   54                                                       
CONECT   35   53   55                                                       
CONECT   36   56   58                                                       
CONECT   37   57   59                                                       
CONECT   38   58                                                            
CONECT   39   59                                                            
CONECT   40    8   42   44                                                  
CONECT   41    9   43   45                                                  
CONECT   42   10   40   46                                                  
CONECT   43   11   41   47                                                  
CONECT   44    6   30   40                                                  
CONECT   45    7   31   41                                                  
CONECT   46    6   42   48                                                  
CONECT   47    7   43   49                                                  
CONECT   48   12   46                                                       
CONECT   49   13   47                                                       
CONECT   50   30   32   54                                                  
CONECT   51   31   33   55                                                  
CONECT   52   30   34                                                       
CONECT   53   31   35                                                       
CONECT   54   34   50   56                                                  
CONECT   55   35   51   57                                                  
CONECT   56   20   36   54                                                  
CONECT   57   21   37   55                                                  
CONECT   58   32   36   38                                                  
CONECT   59   33   37   39                                                  
MASTER        0    0    0    0    0    0    0    0   59    0  128    0
END

COMPND    HMDB0001380
HETATM    1  N1  UNL     1      13.661   1.832  -0.320  1.00  0.00           N  
HETATM    2  C1  UNL     1      12.805   1.015   0.445  1.00  0.00           C  
HETATM    3  N2  UNL     1      13.245   0.369   1.551  1.00  0.00           N  
HETATM    4  C2  UNL     1      12.424  -0.404   2.272  1.00  0.00           C  
HETATM    5  O1  UNL     1      12.846  -0.990   3.285  1.00  0.00           O  
HETATM    6  C3  UNL     1      11.114  -0.556   1.897  1.00  0.00           C  
HETATM    7  N3  UNL     1      10.055  -1.236   2.378  1.00  0.00           N  
HETATM    8  C4  UNL     1       8.988  -1.009   1.580  1.00  0.00           C  
HETATM    9  N4  UNL     1       9.328  -0.193   0.585  1.00  0.00           N  
HETATM   10  C5  UNL     1       8.538   0.331  -0.508  1.00  0.00           C  
HETATM   11  O2  UNL     1       7.423  -0.474  -0.763  1.00  0.00           O  
HETATM   12  C6  UNL     1       6.597   0.274  -1.564  1.00  0.00           C  
HETATM   13  C7  UNL     1       5.136  -0.103  -1.415  1.00  0.00           C  
HETATM   14  O3  UNL     1       4.794   0.108  -0.084  1.00  0.00           O  
HETATM   15  P1  UNL     1       3.187  -0.271   0.235  1.00  0.00           P  
HETATM   16  O4  UNL     1       3.102  -0.758   1.668  1.00  0.00           O  
HETATM   17  O5  UNL     1       2.218   1.133   0.142  1.00  0.00           O  
HETATM   18  O6  UNL     1       2.633  -1.420  -0.857  1.00  0.00           O  
HETATM   19  P2  UNL     1       2.871  -2.943  -0.184  1.00  0.00           P  
HETATM   20  O7  UNL     1       3.774  -3.719  -1.142  1.00  0.00           O  
HETATM   21  O8  UNL     1       3.555  -2.874   1.342  1.00  0.00           O  
HETATM   22  O9  UNL     1       1.405  -3.755  -0.125  1.00  0.00           O  
HETATM   23  P3  UNL     1       0.286  -3.016   0.872  1.00  0.00           P  
HETATM   24  O10 UNL     1      -0.939  -3.925   0.931  1.00  0.00           O  
HETATM   25  O11 UNL     1       0.871  -2.845   2.459  1.00  0.00           O  
HETATM   26  O12 UNL     1      -0.157  -1.475   0.327  1.00  0.00           O  
HETATM   27  P4  UNL     1      -1.835  -1.399   0.128  1.00  0.00           P  
HETATM   28  O13 UNL     1      -2.538  -2.005   1.309  1.00  0.00           O  
HETATM   29  O14 UNL     1      -2.218  -2.361  -1.232  1.00  0.00           O  
HETATM   30  O15 UNL     1      -2.315   0.171  -0.196  1.00  0.00           O  
HETATM   31  P5  UNL     1      -3.181   0.862   1.091  1.00  0.00           P  
HETATM   32  O16 UNL     1      -2.338   0.694   2.329  1.00  0.00           O  
HETATM   33  O17 UNL     1      -3.390   2.488   0.767  1.00  0.00           O  
HETATM   34  O18 UNL     1      -4.634   0.045   1.336  1.00  0.00           O  
HETATM   35  C8  UNL     1      -5.234  -0.141   0.091  1.00  0.00           C  
HETATM   36  C9  UNL     1      -6.560  -0.877   0.227  1.00  0.00           C  
HETATM   37  O19 UNL     1      -7.391  -0.137   1.018  1.00  0.00           O  
HETATM   38  C10 UNL     1      -8.605   0.018   0.372  1.00  0.00           C  
HETATM   39  N5  UNL     1      -9.338   1.178   0.771  1.00  0.00           N  
HETATM   40  C11 UNL     1      -8.945   2.374   1.220  1.00  0.00           C  
HETATM   41  N6  UNL     1     -10.024   3.157   1.471  1.00  0.00           N  
HETATM   42  C12 UNL     1     -11.128   2.465   1.184  1.00  0.00           C  
HETATM   43  C13 UNL     1     -12.471   2.778   1.255  1.00  0.00           C  
HETATM   44  O20 UNL     1     -12.848   3.907   1.655  1.00  0.00           O  
HETATM   45  N7  UNL     1     -13.350   1.831   0.882  1.00  0.00           N  
HETATM   46  C14 UNL     1     -12.941   0.609   0.450  1.00  0.00           C  
HETATM   47  N8  UNL     1     -13.909  -0.360   0.066  1.00  0.00           N  
HETATM   48  N9  UNL     1     -11.633   0.323   0.387  1.00  0.00           N  
HETATM   49  C15 UNL     1     -10.702   1.230   0.747  1.00  0.00           C  
HETATM   50  C16 UNL     1      -8.249   0.036  -1.117  1.00  0.00           C  
HETATM   51  O21 UNL     1      -9.341  -0.351  -1.890  1.00  0.00           O  
HETATM   52  C17 UNL     1      -7.152  -1.008  -1.134  1.00  0.00           C  
HETATM   53  O22 UNL     1      -7.751  -2.269  -1.234  1.00  0.00           O  
HETATM   54  C18 UNL     1       6.790   1.721  -1.234  1.00  0.00           C  
HETATM   55  O23 UNL     1       7.319   2.419  -2.326  1.00  0.00           O  
HETATM   56  C19 UNL     1       7.869   1.647  -0.148  1.00  0.00           C  
HETATM   57  O24 UNL     1       8.733   2.715  -0.208  1.00  0.00           O  
HETATM   58  C20 UNL     1      10.630   0.099   0.758  1.00  0.00           C  
HETATM   59  N10 UNL     1      11.520   0.857   0.091  1.00  0.00           N  
HETATM   60  H1  UNL     1      14.169   2.607   0.129  1.00  0.00           H  
HETATM   61  H2  UNL     1      13.777   1.652  -1.327  1.00  0.00           H  
HETATM   62  H3  UNL     1       8.018  -1.423   1.727  1.00  0.00           H  
HETATM   63  H4  UNL     1       9.151   0.514  -1.399  1.00  0.00           H  
HETATM   64  H5  UNL     1       6.897   0.106  -2.617  1.00  0.00           H  
HETATM   65  H6  UNL     1       4.929  -1.125  -1.748  1.00  0.00           H  
HETATM   66  H7  UNL     1       4.540   0.611  -2.027  1.00  0.00           H  
HETATM   67  H8  UNL     1       2.775   1.945   0.022  1.00  0.00           H  
HETATM   68  H9  UNL     1       3.085  -3.465   2.004  1.00  0.00           H  
HETATM   69  H10 UNL     1       0.151  -2.362   2.963  1.00  0.00           H  
HETATM   70  H11 UNL     1      -3.152  -2.636  -1.119  1.00  0.00           H  
HETATM   71  H12 UNL     1      -4.099   2.670   0.110  1.00  0.00           H  
HETATM   72  H13 UNL     1      -4.524  -0.691  -0.570  1.00  0.00           H  
HETATM   73  H14 UNL     1      -5.378   0.877  -0.336  1.00  0.00           H  
HETATM   74  H15 UNL     1      -6.305  -1.875   0.666  1.00  0.00           H  
HETATM   75  H16 UNL     1      -9.181  -0.919   0.539  1.00  0.00           H  
HETATM   76  H17 UNL     1      -7.907   2.651   1.354  1.00  0.00           H  
HETATM   77  H18 UNL     1     -13.680  -1.376   0.032  1.00  0.00           H  
HETATM   78  H19 UNL     1     -14.880  -0.097  -0.196  1.00  0.00           H  
HETATM   79  H20 UNL     1     -11.353  -0.629   0.049  1.00  0.00           H  
HETATM   80  H21 UNL     1      -7.810   0.990  -1.423  1.00  0.00           H  
HETATM   81  H22 UNL     1      -9.086  -0.186  -2.833  1.00  0.00           H  
HETATM   82  H23 UNL     1      -6.426  -0.831  -1.954  1.00  0.00           H  
HETATM   83  H24 UNL     1      -7.089  -2.989  -1.317  1.00  0.00           H  
HETATM   84  H25 UNL     1       5.883   2.219  -0.869  1.00  0.00           H  
HETATM   85  H26 UNL     1       7.793   1.733  -2.894  1.00  0.00           H  
HETATM   86  H27 UNL     1       7.322   1.586   0.822  1.00  0.00           H  
HETATM   87  H28 UNL     1       8.583   3.258   0.623  1.00  0.00           H  
HETATM   88  H29 UNL     1      11.195   1.370  -0.776  1.00  0.00           H  
CONECT    1    2   60   61
CONECT    2    3    3   59
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   58   58
CONECT    7    8    8
CONECT    8    9   62
CONECT    9   10   58
CONECT   10   11   56   63
CONECT   11   12
CONECT   12   13   54   64
CONECT   13   14   65   66
CONECT   14   15
CONECT   15   16   16   17   18
CONECT   17   67
CONECT   18   19
CONECT   19   20   20   21   22
CONECT   21   68
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   69
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29   70
CONECT   30   31
CONECT   31   32   32   33   34
CONECT   33   71
CONECT   34   35
CONECT   35   36   72   73
CONECT   36   37   52   74
CONECT   37   38
CONECT   38   39   50   75
CONECT   39   40   49
CONECT   40   41   41   76
CONECT   41   42
CONECT   42   43   49   49
CONECT   43   44   44   45
CONECT   45   46   46
CONECT   46   47   48
CONECT   47   77   78
CONECT   48   49   79
CONECT   50   51   52   80
CONECT   51   81
CONECT   52   53   82
CONECT   53   83
CONECT   54   55   56   84
CONECT   55   85
CONECT   56   57   86
CONECT   57   87
CONECT   58   59
CONECT   59   88
END

HMDB0001380
     RDKit          3D
Diguanosine pentaphosphate
 88 93  0  0  0  0  0  0  0  0999 V2000
   13.6611    1.8319   -0.3196 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8050    1.0151    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2448    0.3694    1.5512 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4243   -0.4043    2.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8464   -0.9901    3.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1135   -0.5559    1.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0550   -1.2359    2.3782 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9884   -1.0086    1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3283   -0.1931    0.5850 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5377    0.3314   -0.5076 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4229   -0.4737   -0.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966    0.2741   -1.5635 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1357   -0.1033   -1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944    0.1085   -0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867   -0.2710    0.2350 P   0  0  1  0  0  5  0  0  0  0  0  0
    3.1019   -0.7580    1.6679 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2176    1.1328    0.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335   -1.4201   -0.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709   -2.9425   -0.1843 P   0  0  1  0  0  5  0  0  0  0  0  0
    3.7737   -3.7194   -1.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551   -2.8741    1.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052   -3.7547   -0.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856   -3.0156    0.8723 P   0  0  1  0  0  5  0  0  0  0  0  0
   -0.9392   -3.9254    0.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708   -2.8455    2.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574   -1.4747    0.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349   -1.3987    0.1281 P   0  0  2  0  0  5  0  0  0  0  0  0
   -2.5385   -2.0053    1.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2185   -2.3614   -1.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3145    0.1708   -0.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808    0.8617    1.0910 P   0  0  1  0  0  5  0  0  0  0  0  0
   -2.3379    0.6939    2.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897    2.4885    0.7669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6336    0.0447    1.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2345   -0.1412    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5602   -0.8769    0.2275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3907   -0.1374    1.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6051    0.0178    0.3716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3380    1.1779    0.7713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9454    2.3742    1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0244    3.1573    1.4710 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1280    2.4652    1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4709    2.7782    1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8483    3.9072    1.6550 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3505    1.8314    0.8824 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9411    0.6087    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9088   -0.3596    0.0661 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6326    0.3230    0.3870 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7016    1.2304    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2494    0.0357   -1.1171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3407   -0.3514   -1.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1519   -1.0082   -1.1339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7506   -2.2694   -1.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7896    1.7208   -1.2344 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3194    2.4193   -2.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8688    1.6472   -0.1475 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7334    2.7152   -0.2082 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6298    0.0989    0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    0.8574    0.0909 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1693    2.6072    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7773    1.6523   -1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0177   -1.4226    1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1514    0.5140   -1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8974    0.1060   -2.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9285   -1.1254   -1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400    0.6111   -2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751    1.9455    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854   -3.4649    2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506   -2.3615    2.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1524   -2.6357   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0988    2.6696    0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5241   -0.6907   -0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3777    0.8772   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3046   -1.8751    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1807   -0.9193    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9066    2.6509    1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6798   -1.3761    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8804   -0.0968   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3534   -0.6286    0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8104    0.9900   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0857   -0.1861   -2.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4263   -0.8310   -1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0885   -2.9892   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833    2.2192   -0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7932    1.7329   -2.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223    1.5859    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5835    3.2584    0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1954    1.3695   -0.7755 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
  4  6  1  0
  6  7  1  0
  7  8  2  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
 15 14  1  6
 15 16  2  0
 15 17  1  0
 15 18  1  0
 19 18  1  6
 19 20  2  0
 19 21  1  0
 19 22  1  0
 23 22  1  6
 23 24  2  0
 23 25  1  0
 23 26  1  0
 27 26  1  1
 27 28  2  0
 27 29  1  0
 27 30  1  0
 31 30  1  6
 31 32  2  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 38 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 12 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
  9 58  1  0
 58 59  1  0
 59  2  1  0
 58  6  2  0
 56 10  1  0
 52 36  1  0
 49 39  1  0
 49 42  2  0
  1 60  1  0
  1 61  1  0
  8 62  1  0
 10 63  1  6
 12 64  1  6
 13 65  1  0
 13 66  1  0
 17 67  1  0
 21 68  1  0
 25 69  1  0
 29 70  1  0
 33 71  1  0
 35 72  1  0
 35 73  1  0
 36 74  1  1
 38 75  1  6
 40 76  1  0
 47 77  1  0
 47 78  1  0
 48 79  1  0
 50 80  1  6
 51 81  1  0
 52 82  1  6
 53 83  1  0
 54 84  1  1
 55 85  1  0
 56 86  1  1
 57 87  1  0
 59 88  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Diguanosine pentaphosphoric acid	Generator
Diguanosine-pentaphosphate	HMDB
GPPPPPG	MeSH, HMDB
({[({[(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)({[({[(2S,3R,4S,5S)-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)phosphinate	Generator, HMDB
Diguanosine pentaphosphate	MeSH

Chemical Formula

C₂₀H₂₉N₁₀O₂₄P₅

Average Molecular Weight

948.3657

Monoisotopic Molecular Weight

948.004424466

IUPAC Name

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

Traditional Name

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

CAS Registry Number

78101-73-2

SMILES

NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]1O[C@@H](CO[P@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2NC(N)=NC3=O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C20H29N10O24P5/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(49-17)1-47-55(37,38)51-57(41,42)53-59(45,46)54-58(43,44)52-56(39,40)48-2-6-10(32)12(34)18(50-6)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)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6+,9-,10+,11-,12+,17-,18+

InChI Key

RELSGTOCAPVUGP-DTFXMBEISA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

(5'->5')-dinucleotides

Sub Class

Not Available

Direct Parent

(5'->5')-dinucleotides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0001380)

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Swine

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

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

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	24.2 g/L	ALOGPS
logP	0.54	ALOGPS
logP	-5.3	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	0.41	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	511.86 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	178.96 m³·mol⁻¹	ChemAxon
Polarizability	71.84 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]+	249.606	32859911
AllCCS	[M-H]-	255.802	32859911
DeepCCS	[M+H]+	233.748	30932474
DeepCCS	[M-H]-	232.095	30932474
DeepCCS	[M-2H]-	266.129	30932474
DeepCCS	[M+Na]+	239.905	30932474
AllCCS	[M+H]+	249.6	32859911
AllCCS	[M+H-H2O]+	250.2	32859911
AllCCS	[M+NH4]+	249.0	32859911
AllCCS	[M+Na]+	248.9	32859911
AllCCS	[M-H]-	255.8	32859911
AllCCS	[M+Na-2H]-	259.1	32859911
AllCCS	[M+HCOO]-	262.8	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 pentaphosphate 10V, Positive-QTOF	splash10-0udi-0910010003-66a8053f95fd1b795344	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine pentaphosphate 20V, Positive-QTOF	splash10-0udi-0900000000-8ea0384d6b31c5bfc018	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine pentaphosphate 40V, Positive-QTOF	splash10-0udi-0900000000-b6d72fa43d8ec7d63315	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine pentaphosphate 10V, Negative-QTOF	splash10-0f6t-0600001009-5f91e14641422bce2dbe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine pentaphosphate 20V, Negative-QTOF	splash10-0udi-1900002001-04beef57265abbf71d11	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine pentaphosphate 40V, Negative-QTOF	splash10-0udi-2905010000-0bb0cda07d89b2304132	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine pentaphosphate 10V, Positive-QTOF	splash10-0udi-0900000204-2a706d2085f619f9fe72	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine pentaphosphate 20V, Positive-QTOF	splash10-0ufs-0900000707-fe7bde91387571f46c80	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine pentaphosphate 40V, Positive-QTOF	splash10-0udi-0930003200-aca52a1cc348fe05923e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine pentaphosphate 10V, Negative-QTOF	splash10-0002-0200000009-7da9f63e3dcf2c3e88e8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine pentaphosphate 20V, Negative-QTOF	splash10-002b-0100010149-83066328b1ffc6e5f21a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine pentaphosphate 40V, Negative-QTOF	splash10-001i-0212092012-7b38a314311c99236769	2021-09-22	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

FDB022591

KNApSAcK ID

Not Available

Chemspider ID

4484327

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5327071

PDB ID

GP5

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

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 pentaphosphate (HMDB0001380)

MOL for HMDB0001380 (Diguanosine pentaphosphate)

3D MOL for HMDB0001380 (Diguanosine pentaphosphate)

3D SDF for HMDB0001380 (Diguanosine pentaphosphate)

3D-SDF for HMDB0001380 (Diguanosine pentaphosphate)

PDB for HMDB0001380 (Diguanosine pentaphosphate)

3D PDB for HMDB0001380 (Diguanosine pentaphosphate)

SMILES for HMDB0001380 (Diguanosine pentaphosphate)

INCHI for HMDB0001380 (Diguanosine pentaphosphate)

Structure for HMDB0001380 (Diguanosine pentaphosphate)

3D Structure for HMDB0001380 (Diguanosine pentaphosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra