Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 14:58:17 UTC

HMDB ID

HMDB0001379

Secondary Accession Numbers

HMDB01379

Metabolite Identification

Common Name

Diguanosine triphosphate

Description

Diguanosine triphosphate 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 shorter(n=2-3) and longer(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          

 51 56  0  0  1  0            999 V2000
   18.2594  -12.7029    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.8584   -9.9085    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.5588  -11.3056    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.7273  -15.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1201   -7.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6629  -16.4527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629   -5.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6659  -14.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2155   -7.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5129  -13.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6049   -9.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0057  -11.9179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1120  -10.6935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0445  -12.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6434   -9.6549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4743  -12.9566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0733  -10.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4597  -19.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7163   -4.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9468  -10.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1710  -11.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9548  -17.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4549   -6.1588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4597  -16.8434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0702   -4.7866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9548  -18.3322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1921   -5.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7452  -18.0810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1140   -3.7247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0306  -16.8434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5118   -3.4275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9963  -15.9667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9067   -6.3914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9976  -15.1417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3904   -7.0595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2112  -16.2201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1215   -6.6448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2134  -14.8854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9044   -7.7261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9599  -14.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1579   -8.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1741  -17.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4570   -5.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4363  -17.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6747   -6.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1741  -18.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6724   -5.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4597  -18.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5009   -4.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7452  -17.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8986   -3.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  1 16  2  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  2  0  0  0  0
  4 36  1  0  0  0  0
  4 38  1  0  0  0  0
  5 37  1  0  0  0  0
  5 39  1  0  0  0  0
 32  6  1  1  0  0  0
 33  7  1  6  0  0  0
 34  8  1  1  0  0  0
 35  9  1  6  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 18 48  2  0  0  0  0
 19 49  2  0  0  0  0
 36 22  1  6  0  0  0
 22 42  1  0  0  0  0
 22 44  1  0  0  0  0
 37 23  1  1  0  0  0
 23 43  1  0  0  0  0
 23 45  1  0  0  0  0
 24 42  1  0  0  0  0
 24 50  1  0  0  0  0
 25 43  1  0  0  0  0
 25 51  1  0  0  0  0
 26 44  2  0  0  0  0
 26 46  1  0  0  0  0
 27 45  2  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 50  2  0  0  0  0
 29 49  1  0  0  0  0
 29 51  2  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 32 34  1  0  0  0  0
 32 36  1  0  0  0  0
 33 35  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 38 40  1  6  0  0  0
 39 41  1  1  0  0  0
 42 46  2  0  0  0  0
 43 47  2  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END

HMDB0001379
     RDKit          3D
Diguanosine triphosphate
 78 83  0  0  0  0  0  0  0  0999 V2000
   10.9140    2.2008   -0.7639 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5921    0.8236   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4759   -0.1697   -0.7244 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1215   -1.4702   -0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9678   -2.3877   -0.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7914   -1.7630   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0836   -2.9181   -0.2136 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7860   -2.5957   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6220   -1.2594   -0.0841 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4629   -0.4979    0.1597 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8063    0.1280   -0.8858 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9848    0.9493   -0.1518 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7456    1.5190   -0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841    0.3986   -0.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539    0.2957    0.3039 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.1528    1.2175    1.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123   -1.3487    0.8397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    0.5632   -0.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4540    1.9832    0.5387 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.3705    2.0338    2.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743    3.3500   -0.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921    1.9831    0.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535    0.5008   -0.5361 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2223    0.8563   -1.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959   -0.5206   -0.9139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6937   -0.1985    0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0610   -1.4324    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1753   -2.0218    0.8765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2349   -1.1764    1.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2210   -1.4293    0.0871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3229   -0.2694   -0.7649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4515    0.0769   -1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8501    1.2679   -2.2618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9551    1.6312   -1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7594    2.7407   -1.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4519    3.6019   -2.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8455    2.8205   -1.0269 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1673    1.8884   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3564    2.0342    0.6828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3708    0.8310    0.0519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2701    0.6953   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9366   -2.7354   -0.5333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0217   -3.6037   -0.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7149   -3.2733    0.1908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0052   -4.2474    1.1032 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9771    1.7678    0.6062 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4543    2.5671    1.5859 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7203    0.5631    1.2439 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9951    0.2443    2.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8739   -0.7486   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2785    0.5042   -0.4491 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8541    2.5467   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1957    2.8802   -1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9670   -3.3064    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6811   -1.1842    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6327    0.1905    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541    1.9575   -1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921    2.2767   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884   -1.3705    1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622    3.3039   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430   -1.3024   -0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644   -2.1408    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519   -1.5976   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7701   -2.3134    1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1941   -1.5059    0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5905   -0.4072   -2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9176    1.1613    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7213    2.9196    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6120    0.1200    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7804   -2.6585   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8758   -4.4754   -0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9639   -3.5675   -0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4960   -3.8241    1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5912    2.2995   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738    2.6534    1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7351    0.7357    1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.6459    2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5785    1.2847   -0.4229 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
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 30 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 12 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
  9 50  1  0
 50 51  1  0
 51  2  1  0
 50  6  2  0
 48 10  1  0
 44 28  1  0
 41 31  1  0
 41 34  2  0
  1 52  1  0
  1 53  1  0
  8 54  1  0
 10 55  1  1
 12 56  1  1
 13 57  1  0
 13 58  1  0
 17 59  1  0
 21 60  1  0
 25 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  1
 30 65  1  1
 32 66  1  0
 39 67  1  0
 39 68  1  0
 40 69  1  0
 42 70  1  6
 43 71  1  0
 44 72  1  6
 45 73  1  0
 46 74  1  6
 47 75  1  0
 48 76  1  1
 49 77  1  0
 51 78  1  0
M  END


  Mrv0541 02231219062D          

 51 56  0  0  1  0            999 V2000
   18.2594  -12.7029    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.8584   -9.9085    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.5588  -11.3056    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.7273  -15.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1201   -7.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6629  -16.4527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629   -5.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6659  -14.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2155   -7.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5129  -13.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6049   -9.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0057  -11.9179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1120  -10.6935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0445  -12.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6434   -9.6549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4743  -12.9566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0733  -10.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4597  -19.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7163   -4.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9468  -10.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1710  -11.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9548  -17.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4549   -6.1588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4597  -16.8434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0702   -4.7866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9548  -18.3322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1921   -5.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7452  -18.0810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1140   -3.7247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0306  -16.8434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5118   -3.4275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9963  -15.9667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9067   -6.3914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9976  -15.1417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3904   -7.0595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2112  -16.2201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1215   -6.6448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2134  -14.8854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9044   -7.7261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9599  -14.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1579   -8.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1741  -17.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4570   -5.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4363  -17.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6747   -6.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1741  -18.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6724   -5.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4597  -18.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5009   -4.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7452  -17.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8986   -3.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  1 16  2  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  2  0  0  0  0
  4 36  1  0  0  0  0
  4 38  1  0  0  0  0
  5 37  1  0  0  0  0
  5 39  1  0  0  0  0
 32  6  1  1  0  0  0
 33  7  1  6  0  0  0
 34  8  1  1  0  0  0
 35  9  1  6  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 18 48  2  0  0  0  0
 19 49  2  0  0  0  0
 36 22  1  6  0  0  0
 22 42  1  0  0  0  0
 22 44  1  0  0  0  0
 37 23  1  1  0  0  0
 23 43  1  0  0  0  0
 23 45  1  0  0  0  0
 24 42  1  0  0  0  0
 24 50  1  0  0  0  0
 25 43  1  0  0  0  0
 25 51  1  0  0  0  0
 26 44  2  0  0  0  0
 26 46  1  0  0  0  0
 27 45  2  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 50  2  0  0  0  0
 29 49  1  0  0  0  0
 29 51  2  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 32 34  1  0  0  0  0
 32 36  1  0  0  0  0
 33 35  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 38 40  1  6  0  0  0
 39 41  1  1  0  0  0
 42 46  2  0  0  0  0
 43 47  2  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001379

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(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/C20H27N10O18P3/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(45-17)1-43-49(37,38)47-51(41,42)48-50(39,40)44-2-6-10(32)12(34)18(46-6)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)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1

> <INCHI_KEY>
AAXYAFFKOSNMEB-MHARETSRSA-N

> <FORMULA>
C20H27N10O18P3

> <MOLECULAR_WEIGHT>
788.4059

> <EXACT_MASS>
788.071763646

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
65.04279985184002

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-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)phosphinic acid

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-4.447839988666667

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.5992833926997654

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.900787772710137

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6934705615424033

> <JCHEM_POLAR_SURFACE_AREA>
418.7999999999999

> <JCHEM_REFRACTIVITY>
157.21509999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-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)oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001379
     RDKit          3D
Diguanosine triphosphate
 78 83  0  0  0  0  0  0  0  0999 V2000
   10.9140    2.2008   -0.7639 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5921    0.8236   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4759   -0.1697   -0.7244 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1215   -1.4702   -0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9678   -2.3877   -0.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7914   -1.7630   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0836   -2.9181   -0.2136 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7860   -2.5957   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6220   -1.2594   -0.0841 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4629   -0.4979    0.1597 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8063    0.1280   -0.8858 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9848    0.9493   -0.1518 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7456    1.5190   -0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841    0.3986   -0.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539    0.2957    0.3039 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.1528    1.2175    1.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123   -1.3487    0.8397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    0.5632   -0.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4540    1.9832    0.5387 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.3705    2.0338    2.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743    3.3500   -0.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921    1.9831    0.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535    0.5008   -0.5361 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2223    0.8563   -1.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959   -0.5206   -0.9139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6937   -0.1985    0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0610   -1.4324    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1753   -2.0218    0.8765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2349   -1.1764    1.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2210   -1.4293    0.0871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3229   -0.2694   -0.7649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4515    0.0769   -1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8501    1.2679   -2.2618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9551    1.6312   -1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7594    2.7407   -1.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4519    3.6019   -2.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8455    2.8205   -1.0269 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1673    1.8884   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3564    2.0342    0.6828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3708    0.8310    0.0519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2701    0.6953   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9366   -2.7354   -0.5333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0217   -3.6037   -0.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7149   -3.2733    0.1908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0052   -4.2474    1.1032 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9771    1.7678    0.6062 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4543    2.5671    1.5859 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7203    0.5631    1.2439 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9951    0.2443    2.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8739   -0.7486   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2785    0.5042   -0.4491 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8541    2.5467   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1957    2.8802   -1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9670   -3.3064    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6811   -1.1842    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6327    0.1905    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541    1.9575   -1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921    2.2767   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884   -1.3705    1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622    3.3039   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430   -1.3024   -0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644   -2.1408    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519   -1.5976   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7701   -2.3134    1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1941   -1.5059    0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5905   -0.4072   -2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9176    1.1613    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7213    2.9196    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6120    0.1200    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7804   -2.6585   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8758   -4.4754   -0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9639   -3.5675   -0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4960   -3.8241    1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5912    2.2995   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738    2.6534    1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7351    0.7357    1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.6459    2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5785    1.2847   -0.4229 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
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 30 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 12 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
  9 50  1  0
 50 51  1  0
 51  2  1  0
 50  6  2  0
 48 10  1  0
 44 28  1  0
 41 31  1  0
 41 34  2  0
  1 52  1  0
  1 53  1  0
  8 54  1  0
 10 55  1  1
 12 56  1  1
 13 57  1  0
 13 58  1  0
 17 59  1  0
 21 60  1  0
 25 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  1
 30 65  1  1
 32 66  1  0
 39 67  1  0
 39 68  1  0
 40 69  1  0
 42 70  1  6
 43 71  1  0
 44 72  1  6
 45 73  1  0
 46 74  1  6
 47 75  1  0
 48 76  1  1
 49 77  1  0
 51 78  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      34.084 -23.712   0.000  0.00  0.00           P+0
HETATM    2  P   UNK     0      35.202 -18.496   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      34.643 -21.104   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0      33.091 -29.030   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      33.824 -13.944   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      36.704 -30.712   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      35.771 -10.467   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      36.710 -27.361   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      37.736 -13.180   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      34.557 -25.178   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      34.729 -17.030   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      33.611 -22.247   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      35.676 -19.961   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      35.550 -23.239   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      36.668 -18.022   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      32.619 -24.186   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      33.737 -18.969   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      30.725 -36.061   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      29.337  -7.507   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      33.501 -20.071   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      35.786 -22.137   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      33.516 -31.742   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      32.583 -11.496   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      30.725 -31.441   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      33.731  -8.935   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      33.516 -34.220   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      30.225 -10.730   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      29.391 -33.751   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      31.946  -6.953   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      28.057 -31.441   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      34.555  -6.398   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      35.460 -29.805   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      35.293 -11.931   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      35.462 -28.264   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      36.195 -13.178   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      33.994 -30.278   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      33.827 -12.404   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      33.998 -27.786   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      35.288 -14.422   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      33.525 -26.320   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      35.761 -15.888   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      32.058 -32.211   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      32.586  -9.965   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      34.414 -32.981   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      31.126 -11.968   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      32.058 -33.751   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      31.122  -9.489   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      30.725 -34.521   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      30.802  -7.983   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      29.391 -32.211   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      33.411  -7.429   0.000  0.00  0.00           C+0
CONECT    1   10   12   14   16                                             
CONECT    2   11   13   15   17                                             
CONECT    3   12   13   20   21                                             
CONECT    4   36   38                                                       
CONECT    5   37   39                                                       
CONECT    6   32                                                            
CONECT    7   33                                                            
CONECT    8   34                                                            
CONECT    9   35                                                            
CONECT   10    1   40                                                       
CONECT   11    2   41                                                       
CONECT   12    1    3                                                       
CONECT   13    2    3                                                       
CONECT   14    1                                                            
CONECT   15    2                                                            
CONECT   16    1                                                            
CONECT   17    2                                                            
CONECT   18   48                                                            
CONECT   19   49                                                            
CONECT   20    3                                                            
CONECT   21    3                                                            
CONECT   22   36   42   44                                                  
CONECT   23   37   43   45                                                  
CONECT   24   42   50                                                       
CONECT   25   43   51                                                       
CONECT   26   44   46                                                       
CONECT   27   45   47                                                       
CONECT   28   48   50                                                       
CONECT   29   49   51                                                       
CONECT   30   50                                                            
CONECT   31   51                                                            
CONECT   32    6   34   36                                                  
CONECT   33    7   35   37                                                  
CONECT   34    8   32   38                                                  
CONECT   35    9   33   39                                                  
CONECT   36    4   22   32                                                  
CONECT   37    5   23   33                                                  
CONECT   38    4   34   40                                                  
CONECT   39    5   35   41                                                  
CONECT   40   10   38                                                       
CONECT   41   11   39                                                       
CONECT   42   22   24   46                                                  
CONECT   43   23   25   47                                                  
CONECT   44   22   26                                                       
CONECT   45   23   27                                                       
CONECT   46   26   42   48                                                  
CONECT   47   27   43   49                                                  
CONECT   48   18   28   46                                                  
CONECT   49   19   29   47                                                  
CONECT   50   24   28   30                                                  
CONECT   51   25   29   31                                                  
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

COMPND    HMDB0001379
HETATM    1  N1  UNL     1      10.914   2.201  -0.764  1.00  0.00           N  
HETATM    2  C1  UNL     1      10.592   0.824  -0.652  1.00  0.00           C  
HETATM    3  N2  UNL     1      11.476  -0.170  -0.724  1.00  0.00           N  
HETATM    4  C2  UNL     1      11.122  -1.470  -0.604  1.00  0.00           C  
HETATM    5  O1  UNL     1      11.968  -2.388  -0.679  1.00  0.00           O  
HETATM    6  C3  UNL     1       9.791  -1.763  -0.396  1.00  0.00           C  
HETATM    7  N3  UNL     1       9.084  -2.918  -0.214  1.00  0.00           N  
HETATM    8  C4  UNL     1       7.786  -2.596  -0.029  1.00  0.00           C  
HETATM    9  N4  UNL     1       7.622  -1.259  -0.084  1.00  0.00           N  
HETATM   10  C5  UNL     1       6.463  -0.498   0.160  1.00  0.00           C  
HETATM   11  O2  UNL     1       5.806   0.128  -0.886  1.00  0.00           O  
HETATM   12  C6  UNL     1       4.985   0.949  -0.152  1.00  0.00           C  
HETATM   13  C7  UNL     1       3.746   1.519  -0.650  1.00  0.00           C  
HETATM   14  O3  UNL     1       2.884   0.399  -0.962  1.00  0.00           O  
HETATM   15  P1  UNL     1       1.754   0.296   0.304  1.00  0.00           P  
HETATM   16  O4  UNL     1       2.153   1.218   1.441  1.00  0.00           O  
HETATM   17  O5  UNL     1       1.912  -1.349   0.840  1.00  0.00           O  
HETATM   18  O6  UNL     1       0.200   0.563  -0.098  1.00  0.00           O  
HETATM   19  P2  UNL     1      -0.454   1.983   0.539  1.00  0.00           P  
HETATM   20  O7  UNL     1      -0.370   2.034   2.038  1.00  0.00           O  
HETATM   21  O8  UNL     1       0.274   3.350  -0.150  1.00  0.00           O  
HETATM   22  O9  UNL     1      -2.092   1.983   0.127  1.00  0.00           O  
HETATM   23  P3  UNL     1      -2.554   0.501  -0.536  1.00  0.00           P  
HETATM   24  O10 UNL     1      -3.222   0.856  -1.875  1.00  0.00           O  
HETATM   25  O11 UNL     1      -1.296  -0.521  -0.914  1.00  0.00           O  
HETATM   26  O12 UNL     1      -3.694  -0.198   0.496  1.00  0.00           O  
HETATM   27  C8  UNL     1      -4.061  -1.432   0.035  1.00  0.00           C  
HETATM   28  C9  UNL     1      -5.175  -2.022   0.877  1.00  0.00           C  
HETATM   29  O13 UNL     1      -6.235  -1.176   1.029  1.00  0.00           O  
HETATM   30  C10 UNL     1      -7.221  -1.429   0.087  1.00  0.00           C  
HETATM   31  N5  UNL     1      -7.323  -0.269  -0.765  1.00  0.00           N  
HETATM   32  C11 UNL     1      -6.451   0.077  -1.721  1.00  0.00           C  
HETATM   33  N6  UNL     1      -6.850   1.268  -2.262  1.00  0.00           N  
HETATM   34  C12 UNL     1      -7.955   1.631  -1.632  1.00  0.00           C  
HETATM   35  C13 UNL     1      -8.759   2.741  -1.814  1.00  0.00           C  
HETATM   36  O14 UNL     1      -8.452   3.602  -2.679  1.00  0.00           O  
HETATM   37  N7  UNL     1      -9.845   2.820  -1.027  1.00  0.00           N  
HETATM   38  C14 UNL     1     -10.167   1.888  -0.102  1.00  0.00           C  
HETATM   39  N8  UNL     1     -11.356   2.034   0.683  1.00  0.00           N  
HETATM   40  N9  UNL     1      -9.371   0.831   0.052  1.00  0.00           N  
HETATM   41  C15 UNL     1      -8.270   0.695  -0.702  1.00  0.00           C  
HETATM   42  C16 UNL     1      -6.937  -2.735  -0.533  1.00  0.00           C  
HETATM   43  O15 UNL     1      -8.022  -3.604  -0.326  1.00  0.00           O  
HETATM   44  C17 UNL     1      -5.715  -3.273   0.191  1.00  0.00           C  
HETATM   45  O16 UNL     1      -6.005  -4.247   1.103  1.00  0.00           O  
HETATM   46  C18 UNL     1       5.977   1.768   0.606  1.00  0.00           C  
HETATM   47  O17 UNL     1       5.454   2.567   1.586  1.00  0.00           O  
HETATM   48  C19 UNL     1       6.720   0.563   1.244  1.00  0.00           C  
HETATM   49  O18 UNL     1       5.995   0.244   2.412  1.00  0.00           O  
HETATM   50  C20 UNL     1       8.874  -0.749  -0.321  1.00  0.00           C  
HETATM   51  N10 UNL     1       9.278   0.504  -0.449  1.00  0.00           N  
HETATM   52  H1  UNL     1      11.854   2.547  -0.528  1.00  0.00           H  
HETATM   53  H2  UNL     1      10.196   2.880  -1.092  1.00  0.00           H  
HETATM   54  H3  UNL     1       6.967  -3.306   0.153  1.00  0.00           H  
HETATM   55  H4  UNL     1       5.681  -1.184   0.621  1.00  0.00           H  
HETATM   56  H5  UNL     1       4.633   0.191   0.725  1.00  0.00           H  
HETATM   57  H6  UNL     1       3.954   1.957  -1.690  1.00  0.00           H  
HETATM   58  H7  UNL     1       3.292   2.277  -0.068  1.00  0.00           H  
HETATM   59  H8  UNL     1       1.888  -1.371   1.805  1.00  0.00           H  
HETATM   60  H9  UNL     1       0.062   3.304  -1.123  1.00  0.00           H  
HETATM   61  H10 UNL     1      -1.243  -1.302  -0.320  1.00  0.00           H  
HETATM   62  H11 UNL     1      -3.164  -2.141   0.312  1.00  0.00           H  
HETATM   63  H12 UNL     1      -4.152  -1.598  -1.022  1.00  0.00           H  
HETATM   64  H13 UNL     1      -4.770  -2.313   1.843  1.00  0.00           H  
HETATM   65  H14 UNL     1      -8.194  -1.506   0.667  1.00  0.00           H  
HETATM   66  H15 UNL     1      -5.590  -0.407  -2.103  1.00  0.00           H  
HETATM   67  H16 UNL     1     -11.918   1.161   0.905  1.00  0.00           H  
HETATM   68  H17 UNL     1     -11.721   2.920   1.039  1.00  0.00           H  
HETATM   69  H18 UNL     1      -9.612   0.120   0.752  1.00  0.00           H  
HETATM   70  H19 UNL     1      -6.780  -2.659  -1.612  1.00  0.00           H  
HETATM   71  H20 UNL     1      -7.876  -4.475  -0.742  1.00  0.00           H  
HETATM   72  H21 UNL     1      -4.964  -3.567  -0.572  1.00  0.00           H  
HETATM   73  H22 UNL     1      -6.496  -3.824   1.847  1.00  0.00           H  
HETATM   74  H23 UNL     1       6.591   2.300  -0.121  1.00  0.00           H  
HETATM   75  H24 UNL     1       4.474   2.653   1.526  1.00  0.00           H  
HETATM   76  H25 UNL     1       7.735   0.736   1.501  1.00  0.00           H  
HETATM   77  H26 UNL     1       5.598  -0.646   2.271  1.00  0.00           H  
HETATM   78  H27 UNL     1       8.578   1.285  -0.423  1.00  0.00           H  
CONECT    1    2   52   53
CONECT    2    3    3   51
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   50   50
CONECT    7    8    8
CONECT    8    9   54
CONECT    9   10   50
CONECT   10   11   48   55
CONECT   11   12
CONECT   12   13   46   56
CONECT   13   14   57   58
CONECT   14   15
CONECT   15   16   16   17   18
CONECT   17   59
CONECT   18   19
CONECT   19   20   20   21   22
CONECT   21   60
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   61
CONECT   26   27
CONECT   27   28   62   63
CONECT   28   29   44   64
CONECT   29   30
CONECT   30   31   42   65
CONECT   31   32   41
CONECT   32   33   33   66
CONECT   33   34
CONECT   34   35   41   41
CONECT   35   36   36   37
CONECT   37   38   38
CONECT   38   39   40
CONECT   39   67   68
CONECT   40   41   69
CONECT   42   43   44   70
CONECT   43   71
CONECT   44   45   72
CONECT   45   73
CONECT   46   47   48   74
CONECT   47   75
CONECT   48   49   76
CONECT   49   77
CONECT   50   51
CONECT   51   78
END

HMDB0001379
     RDKit          3D
Diguanosine triphosphate
 78 83  0  0  0  0  0  0  0  0999 V2000
   10.9140    2.2008   -0.7639 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5921    0.8236   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4759   -0.1697   -0.7244 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1215   -1.4702   -0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9678   -2.3877   -0.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7914   -1.7630   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0836   -2.9181   -0.2136 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7860   -2.5957   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6220   -1.2594   -0.0841 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4629   -0.4979    0.1597 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8063    0.1280   -0.8858 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9848    0.9493   -0.1518 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7456    1.5190   -0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841    0.3986   -0.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539    0.2957    0.3039 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.1528    1.2175    1.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123   -1.3487    0.8397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    0.5632   -0.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4540    1.9832    0.5387 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.3705    2.0338    2.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743    3.3500   -0.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921    1.9831    0.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535    0.5008   -0.5361 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2223    0.8563   -1.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959   -0.5206   -0.9139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6937   -0.1985    0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0610   -1.4324    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1753   -2.0218    0.8765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2349   -1.1764    1.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2210   -1.4293    0.0871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3229   -0.2694   -0.7649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4515    0.0769   -1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8501    1.2679   -2.2618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9551    1.6312   -1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7594    2.7407   -1.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4519    3.6019   -2.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8455    2.8205   -1.0269 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1673    1.8884   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3564    2.0342    0.6828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3708    0.8310    0.0519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2701    0.6953   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9366   -2.7354   -0.5333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0217   -3.6037   -0.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7149   -3.2733    0.1908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0052   -4.2474    1.1032 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9771    1.7678    0.6062 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4543    2.5671    1.5859 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7203    0.5631    1.2439 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9951    0.2443    2.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8739   -0.7486   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2785    0.5042   -0.4491 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8541    2.5467   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1957    2.8802   -1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9670   -3.3064    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6811   -1.1842    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6327    0.1905    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541    1.9575   -1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921    2.2767   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884   -1.3705    1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622    3.3039   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430   -1.3024   -0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644   -2.1408    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519   -1.5976   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7701   -2.3134    1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1941   -1.5059    0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5905   -0.4072   -2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9176    1.1613    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7213    2.9196    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6120    0.1200    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7804   -2.6585   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8758   -4.4754   -0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9639   -3.5675   -0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4960   -3.8241    1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5912    2.2995   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738    2.6534    1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7351    0.7357    1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.6459    2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5785    1.2847   -0.4229 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
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 30 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 12 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
  9 50  1  0
 50 51  1  0
 51  2  1  0
 50  6  2  0
 48 10  1  0
 44 28  1  0
 41 31  1  0
 41 34  2  0
  1 52  1  0
  1 53  1  0
  8 54  1  0
 10 55  1  1
 12 56  1  1
 13 57  1  0
 13 58  1  0
 17 59  1  0
 21 60  1  0
 25 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  1
 30 65  1  1
 32 66  1  0
 39 67  1  0
 39 68  1  0
 40 69  1  0
 42 70  1  6
 43 71  1  0
 44 72  1  6
 45 73  1  0
 46 74  1  6
 47 75  1  0
 48 76  1  1
 49 77  1  0
 51 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Diguanosine triphosphoric acid	Generator
Diguanosine-5'-triphosphate	HMDB
GP3g	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]phosphinate	Generator, HMDB
Diguanosine triphosphate	MeSH
Diguanosine-5'-triphosphoric acid	Generator

Chemical Formula

C₂₀H₂₇N₁₀O₁₈P₃

Average Molecular Weight

788.4059

Monoisotopic Molecular Weight

788.071763646

IUPAC Name

{[(2R,3S,4R,5R)-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)phosphinic acid

Traditional Name

[(2R,3S,4R,5R)-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)oxyphosphinic acid

CAS Registry Number

6674-45-9

SMILES

NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(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/C20H27N10O18P3/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(45-17)1-43-49(37,38)47-51(41,42)48-50(39,40)44-2-6-10(32)12(34)18(46-6)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)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1

InChI Key

AAXYAFFKOSNMEB-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 triphosphate
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

Endogenous (HMDB: HMDB0001379)

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0001379)

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	4.77 g/L	ALOGPS
logP	-0.68	ALOGPS
logP	-4.4	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.9	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	418.8 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	157.22 m³·mol⁻¹	ChemAxon
Polarizability	65.04 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]+	240.521	32859911
AllCCS	[M-H]-	236.457	32859911
DeepCCS	[M+H]+	187.889	30932474
DeepCCS	[M-H]-	186.06	30932474
DeepCCS	[M-2H]-	219.818	30932474
DeepCCS	[M+Na]+	193.594	30932474
AllCCS	[M+H]+	240.5	32859911
AllCCS	[M+H-H2O]+	240.4	32859911
AllCCS	[M+NH4]+	240.6	32859911
AllCCS	[M+Na]+	240.6	32859911
AllCCS	[M-H]-	236.5	32859911
AllCCS	[M+Na-2H]-	238.8	32859911
AllCCS	[M+HCOO]-	241.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.11 minutes	32390414
Predicted by Siyang on May 30, 2022	12.1564 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.53 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	558.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	609.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	226.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	38.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	173.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	74.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	366.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	369.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	996.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	652.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	175.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	847.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	228.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	371.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	977.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	418.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	750.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diguanosine triphosphate	NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(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	5616.6	Standard polar	33892256
Diguanosine triphosphate	NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(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	3641.7	Standard non polar	33892256
Diguanosine triphosphate	NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(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	7202.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Diguanosine triphosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-1221190200-1ca276a7df73554f2a2c	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diguanosine triphosphate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diguanosine triphosphate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diguanosine triphosphate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diguanosine triphosphate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diguanosine triphosphate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diguanosine triphosphate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine triphosphate 10V, Positive-QTOF	splash10-0udi-0911010300-d3bc1879d8fba0757b2a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine triphosphate 20V, Positive-QTOF	splash10-0udi-0900000000-4b38d060d8857c6a0721	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine triphosphate 40V, Positive-QTOF	splash10-0udi-0900000000-96902f01a2810e2fea3b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine triphosphate 10V, Negative-QTOF	splash10-0f79-0700020900-37dcb4d10a4202001f79	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine triphosphate 20V, Negative-QTOF	splash10-0udi-0900010000-bff5db00f1a7da298176	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine triphosphate 40V, Negative-QTOF	splash10-0udr-1940000000-5877cd24be96ad1dfba5	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine triphosphate 10V, Negative-QTOF	splash10-000i-0100000900-77331e49094cfd37617a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine triphosphate 20V, Negative-QTOF	splash10-0f79-0201000900-76bd5afe6d2d37bdc8e5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine triphosphate 40V, Negative-QTOF	splash10-05fr-0800900300-c513e60f5a047842037e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine triphosphate 10V, Positive-QTOF	splash10-0udi-0900002400-7dddd4b02cfe774358fa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine triphosphate 20V, Positive-QTOF	splash10-0uki-0900007700-726aae6a9f18014d9ec9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diguanosine triphosphate 40V, Positive-QTOF	splash10-0w29-0933020000-ef31dd8c2043375cb60a	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

DB03931

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022590

KNApSAcK ID

Not Available

Chemspider ID

392652

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

444841

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 triphosphate (HMDB0001379)

MOL for HMDB0001379 (Diguanosine triphosphate)

3D MOL for HMDB0001379 (Diguanosine triphosphate)

3D SDF for HMDB0001379 (Diguanosine triphosphate)

3D-SDF for HMDB0001379 (Diguanosine triphosphate)

PDB for HMDB0001379 (Diguanosine triphosphate)

3D PDB for HMDB0001379 (Diguanosine triphosphate)

SMILES for HMDB0001379 (Diguanosine triphosphate)

INCHI for HMDB0001379 (Diguanosine triphosphate)

Structure for HMDB0001379 (Diguanosine triphosphate)

3D Structure for HMDB0001379 (Diguanosine triphosphate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra