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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:47:20 UTC

HMDB ID

HMDB0001312

Secondary Accession Numbers

HMDB01312

Metabolite Identification

Common Name

Diadenosine diphosphate

Description

Diadenosine diphosphate is a member of the diadenosine polyphosphates. Diadenosine diphosphate is typically synthesized from ADP-ribosyl cyclases. Diadenosine polyphosphates are members of a group of dinucleoside polyphosphates that are ubiquitous, naturally occurring molecules. They form a recently identified class of compounds derived from ATP and consist of two adenosine molecules bridged by up to six phosphate groups. These compounds are stored in high concentrations in platelet dense granules and are released when platelets become activated. Some of the compounds promote platelet aggregation, while others are inhibitory. Possible roles as neurotransmitters, extracellular signalling molecules or 'alarmones' secreted by cells in response to physiologically stressful stimuli have been postulated. Recent studies suggest a role for these compounds in atrial and synaptic neurotransmission. Studies using isolated mesenteric arteries indicate an important role of phosphate chain length in determining whether diadenosine polyphosphates produce vasodilatation or vasoconstriction, but in the coronary circulation, diadenosine polyphosphates generally produce vasodilatation via mechanisms thought to involve release of NO or prostacyclin (PGI2). They produce cardiac electrophysiological effects by altering ventricular refractoriness at submicromolar concentrations and reduce heart rate. Mechanisms involving KATP channels have been proposed in addition to the involvement of P1- and P2-purinergic receptors and the specific diadenosine polyphosphate receptor identified on isolated cardiac myocytes. Clinical evidence suggests a role for diadenosine polyphosphates in hypertensive patients and those with the Chediak-Higashi syndrome. (PMID: 10434992 ).

Structure

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

188326
  Mrv0541 02231219032D          

 45 50  0  0  1  0            999 V2000
    4.4177   -1.4155    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.7172   -0.0182    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009   -3.8939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2492    2.8307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646   -2.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071   -3.4778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    1.9366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138    3.7314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4637    0.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3237   -2.9220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708   -0.8033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056   -0.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0299   -1.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5023    0.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321   -0.2718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -4.9317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0218    4.2831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -6.2595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060    5.3546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.7706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201    5.0361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -6.0081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744    6.4567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -7.2456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1818    7.0334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182   -2.8126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6321   -3.4792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1159   -4.1475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9024   -3.0689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9790    2.4203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9804    3.2453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7632    2.1641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7655    3.4989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5707   -2.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    1.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -5.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5402    4.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -5.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8024    4.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -6.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275    5.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -6.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6946    6.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -5.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3871    5.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  2  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
 26  5  1  6  0  0  0
 27  6  1  6  0  0  0
 30  7  1  1  0  0  0
 31  8  1  1  0  0  0
  9 35  1  0  0  0  0
 10 34  1  0  0  0  0
 28 16  1  6  0  0  0
 16 36  1  0  0  0  0
 16 38  1  0  0  0  0
 33 17  1  6  0  0  0
 17 37  1  0  0  0  0
 17 39  1  0  0  0  0
 18 38  2  0  0  0  0
 18 40  1  0  0  0  0
 19 39  2  0  0  0  0
 19 41  1  0  0  0  0
 20 36  2  0  0  0  0
 20 44  1  0  0  0  0
 21 37  2  0  0  0  0
 21 45  1  0  0  0  0
 22 42  1  0  0  0  0
 22 44  2  0  0  0  0
 23 43  1  0  0  0  0
 23 45  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 29 34  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 35  1  6  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  2  0  0  0  0
M  END

HMDB0001312
     RDKit          3D
Diadenosine diphosphate
 71 76  0  0  0  0  0  0  0  0999 V2000
   -9.9236    3.3921    1.4705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5261    2.1683    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4198    1.4229    0.1709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9766    0.2860   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7019   -0.1192   -0.3729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7681    0.6234    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2173    1.7798    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1661    2.3322    1.4834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    1.5477    1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4251    0.4705    0.5112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5933   -0.5743   -0.0243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6816   -0.0127   -0.9382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490   -0.7752   -0.9424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7442   -2.0789   -1.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6086   -2.8541   -1.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3825   -1.0845    0.5715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0695    0.1163    1.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163    0.4041    1.2335 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.1417    1.5998    2.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084   -0.8686    1.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811    0.9429   -0.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720    0.1962   -0.8806 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9626    1.2338   -1.9575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026   -1.1704   -1.7686 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581    0.0905    0.2874 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149   -1.2266    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099   -0.9250   -0.0996 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1481    0.0883    0.6500 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1632    0.3611   -0.2306 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3335    0.9779    0.4242 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    0.9873    1.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8509    1.3523    1.9422 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4343    1.5799    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7002    1.9384    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7716    2.0653    1.2371 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9383    2.0619   -0.9564 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9600    1.8366   -1.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7219    1.4778   -1.5197 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4344    1.3364   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7379   -1.1009   -0.4795 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1855   -1.1592   -1.7377 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5537   -1.9588   -0.1030 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4551   -2.9813   -1.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8038   -1.3858    0.9459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1081   -0.9664    2.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6013    3.3740    2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5151    4.2811    1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7400   -0.2824   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1194    1.8226    1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2300   -1.2438   -0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911   -0.2085   -1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6273   -2.6124   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -1.7832   -2.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870   -3.7004   -2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415   -1.8547    0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751   -1.5772    2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508   -2.0083   -1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -1.8963   -0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -1.5738    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254   -0.5462   -1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134    0.8378   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925    0.7358    2.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8759    2.8023    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5588    1.3334    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1884    1.9502   -2.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5393   -1.1924    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8431   -0.4982   -2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757   -2.3373    0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3912   -3.1704   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0306   -2.4824    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455   -1.5970    2.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
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 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 29 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 16 44  1  0
 44 45  1  0
  7  2  1  0
 44 11  1  0
 10  6  1  0
 42 27  1  0
 39 30  1  0
 39 33  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  9 49  1  0
 11 50  1  6
 13 51  1  6
 14 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  6
 20 56  1  0
 24 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  6
 29 61  1  6
 31 62  1  0
 35 63  1  0
 35 64  1  0
 37 65  1  0
 40 66  1  1
 41 67  1  0
 42 68  1  1
 43 69  1  0
 44 70  1  1
 45 71  1  0
M  END

188326
  Mrv0541 02231219032D          

 45 50  0  0  1  0            999 V2000
    4.4177   -1.4155    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.7172   -0.0182    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009   -3.8939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2492    2.8307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646   -2.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071   -3.4778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    1.9366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138    3.7314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4637    0.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3237   -2.9220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708   -0.8033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056   -0.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0299   -1.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5023    0.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321   -0.2718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -4.9317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0218    4.2831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -6.2595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060    5.3546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.7706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201    5.0361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -6.0081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744    6.4567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -7.2456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1818    7.0334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182   -2.8126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6321   -3.4792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1159   -4.1475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9024   -3.0689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9790    2.4203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9804    3.2453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7632    2.1641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7655    3.4989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5707   -2.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    1.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -5.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5402    4.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -5.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8024    4.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -6.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275    5.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -6.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6946    6.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -5.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3871    5.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  2  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
 26  5  1  6  0  0  0
 27  6  1  6  0  0  0
 30  7  1  1  0  0  0
 31  8  1  1  0  0  0
  9 35  1  0  0  0  0
 10 34  1  0  0  0  0
 28 16  1  6  0  0  0
 16 36  1  0  0  0  0
 16 38  1  0  0  0  0
 33 17  1  6  0  0  0
 17 37  1  0  0  0  0
 17 39  1  0  0  0  0
 18 38  2  0  0  0  0
 18 40  1  0  0  0  0
 19 39  2  0  0  0  0
 19 41  1  0  0  0  0
 20 36  2  0  0  0  0
 20 44  1  0  0  0  0
 21 37  2  0  0  0  0
 21 45  1  0  0  0  0
 22 42  1  0  0  0  0
 22 44  2  0  0  0  0
 23 43  1  0  0  0  0
 23 45  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 29 34  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 35  1  6  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001312

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)N4C=NC5=C(N)N=CN=C45)[C@@H](O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N10O13P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(33)11(32)8(41-19)2-39-44(35,36)43-45(37,38)42-14-7(1-31)40-20(13(14)34)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20+/m1/s1

> <INCHI_KEY>
FHISWBUCBBVWGG-SNESVTBZSA-N

> <FORMULA>
C20H26N10O13P2

> <MOLECULAR_WEIGHT>
676.4272

> <EXACT_MASS>
676.115603992

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
58.405333162841444

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.76

> <JCHEM_LOGP>
-7.973658595103026

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.4410304442656177

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8354688086358477

> <JCHEM_PKA_STRONGEST_BASIC>
5.2934279088988125

> <JCHEM_POLAR_SURFACE_AREA>
340.9099999999999

> <JCHEM_REFRACTIVITY>
144.358

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.50e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001312
     RDKit          3D
Diadenosine diphosphate
 71 76  0  0  0  0  0  0  0  0999 V2000
   -9.9236    3.3921    1.4705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5261    2.1683    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4198    1.4229    0.1709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9766    0.2860   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7019   -0.1192   -0.3729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7681    0.6234    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2173    1.7798    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1661    2.3322    1.4834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    1.5477    1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4251    0.4705    0.5112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5933   -0.5743   -0.0243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6816   -0.0127   -0.9382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490   -0.7752   -0.9424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7442   -2.0789   -1.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6086   -2.8541   -1.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3825   -1.0845    0.5715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0695    0.1163    1.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163    0.4041    1.2335 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.1417    1.5998    2.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084   -0.8686    1.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811    0.9429   -0.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720    0.1962   -0.8806 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9626    1.2338   -1.9575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026   -1.1704   -1.7686 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581    0.0905    0.2874 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149   -1.2266    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099   -0.9250   -0.0996 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1481    0.0883    0.6500 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1632    0.3611   -0.2306 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3335    0.9779    0.4242 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    0.9873    1.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8509    1.3523    1.9422 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4343    1.5799    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7002    1.9384    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7716    2.0653    1.2371 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9383    2.0619   -0.9564 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9600    1.8366   -1.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7219    1.4778   -1.5197 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4344    1.3364   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7379   -1.1009   -0.4795 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1855   -1.1592   -1.7377 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5537   -1.9588   -0.1030 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4551   -2.9813   -1.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8038   -1.3858    0.9459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1081   -0.9664    2.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6013    3.3740    2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5151    4.2811    1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7400   -0.2824   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1194    1.8226    1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2300   -1.2438   -0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911   -0.2085   -1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6273   -2.6124   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -1.7832   -2.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870   -3.7004   -2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415   -1.8547    0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751   -1.5772    2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508   -2.0083   -1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -1.8963   -0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -1.5738    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254   -0.5462   -1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134    0.8378   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925    0.7358    2.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8759    2.8023    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5588    1.3334    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1884    1.9502   -2.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5393   -1.1924    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8431   -0.4982   -2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757   -2.3373    0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3912   -3.1704   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0306   -2.4824    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455   -1.5970    2.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 29 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 16 44  1  0
 44 45  1  0
  7  2  1  0
 44 11  1  0
 10  6  1  0
 42 27  1  0
 39 30  1  0
 39 33  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  9 49  1  0
 11 50  1  6
 13 51  1  6
 14 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  6
 20 56  1  0
 24 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  6
 29 61  1  6
 31 62  1  0
 35 63  1  0
 35 64  1  0
 37 65  1  0
 40 66  1  1
 41 67  1  0
 42 68  1  1
 43 69  1  0
 44 70  1  1
 45 71  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 188326                                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  P   UNK     0       8.246  -2.642   0.000  0.00  0.00           P+0
HETATM    2  P   UNK     0       8.805  -0.034   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0       9.148  -7.269   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.799   5.284   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       7.214  -3.785   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       5.240  -6.492   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       6.180   3.615   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       6.186   6.965   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       8.332   1.431   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      11.804  -5.454   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       9.279  -1.499   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       7.104  -1.610   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       9.389  -3.675   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      10.271   0.439   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       7.340  -0.507   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       7.205  -9.206   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       9.374   7.995   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       7.205 -11.684   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      10.838   9.995   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       4.414  -8.905   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       6.944   9.401   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       3.080 -11.215   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       7.232  12.053   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       4.414 -13.525   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       9.673  13.129   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       7.687  -5.250   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.780  -6.495   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.683  -7.742   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.151  -5.729   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.427   4.518   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.430   6.058   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.891   4.040   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.896   6.531   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.399  -4.826   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.365   2.574   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.747  -9.675   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.475   9.234   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.103 -10.445   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.831   8.464   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.747 -11.215   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.385  10.477   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.414 -11.985   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.763  11.886   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.080  -9.675   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.323  10.810   0.000  0.00  0.00           C+0
CONECT    1    5   11   12   13                                             
CONECT    2    9   11   14   15                                             
CONECT    3   28   29                                                       
CONECT    4   32   33                                                       
CONECT    5    1   26                                                       
CONECT    6   27                                                            
CONECT    7   30                                                            
CONECT    8   31                                                            
CONECT    9    2   35                                                       
CONECT   10   34                                                            
CONECT   11    1    2                                                       
CONECT   12    1                                                            
CONECT   13    1                                                            
CONECT   14    2                                                            
CONECT   15    2                                                            
CONECT   16   28   36   38                                                  
CONECT   17   33   37   39                                                  
CONECT   18   38   40                                                       
CONECT   19   39   41                                                       
CONECT   20   36   44                                                       
CONECT   21   37   45                                                       
CONECT   22   42   44                                                       
CONECT   23   43   45                                                       
CONECT   24   42                                                            
CONECT   25   43                                                            
CONECT   26    5   27   29                                                  
CONECT   27    6   26   28                                                  
CONECT   28    3   16   27                                                  
CONECT   29    3   26   34                                                  
CONECT   30    7   31   32                                                  
CONECT   31    8   30   33                                                  
CONECT   32    4   30   35                                                  
CONECT   33    4   17   31                                                  
CONECT   34   10   29                                                       
CONECT   35    9   32                                                       
CONECT   36   16   20   40                                                  
CONECT   37   17   21   41                                                  
CONECT   38   16   18                                                       
CONECT   39   17   19                                                       
CONECT   40   18   36   42                                                  
CONECT   41   19   37   43                                                  
CONECT   42   22   24   40                                                  
CONECT   43   23   25   41                                                  
CONECT   44   20   22                                                       
CONECT   45   21   23                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

COMPND    HMDB0001312
HETATM    1  N1  UNL     1      -9.924   3.392   1.470  1.00  0.00           N  
HETATM    2  C1  UNL     1      -9.526   2.168   0.840  1.00  0.00           C  
HETATM    3  N2  UNL     1     -10.420   1.423   0.171  1.00  0.00           N  
HETATM    4  C2  UNL     1      -9.977   0.286  -0.424  1.00  0.00           C  
HETATM    5  N3  UNL     1      -8.702  -0.119  -0.373  1.00  0.00           N  
HETATM    6  C3  UNL     1      -7.768   0.623   0.304  1.00  0.00           C  
HETATM    7  C4  UNL     1      -8.217   1.780   0.905  1.00  0.00           C  
HETATM    8  N4  UNL     1      -7.166   2.332   1.483  1.00  0.00           N  
HETATM    9  C5  UNL     1      -6.073   1.548   1.249  1.00  0.00           C  
HETATM   10  N5  UNL     1      -6.425   0.471   0.511  1.00  0.00           N  
HETATM   11  C6  UNL     1      -5.593  -0.574  -0.024  1.00  0.00           C  
HETATM   12  O1  UNL     1      -4.682  -0.013  -0.938  1.00  0.00           O  
HETATM   13  C7  UNL     1      -3.549  -0.775  -0.942  1.00  0.00           C  
HETATM   14  C8  UNL     1      -3.744  -2.079  -1.669  1.00  0.00           C  
HETATM   15  O2  UNL     1      -2.609  -2.854  -1.664  1.00  0.00           O  
HETATM   16  C9  UNL     1      -3.383  -1.084   0.572  1.00  0.00           C  
HETATM   17  O3  UNL     1      -3.069   0.116   1.237  1.00  0.00           O  
HETATM   18  P1  UNL     1      -1.416   0.404   1.234  1.00  0.00           P  
HETATM   19  O4  UNL     1      -1.142   1.600   2.131  1.00  0.00           O  
HETATM   20  O5  UNL     1      -0.508  -0.869   1.770  1.00  0.00           O  
HETATM   21  O6  UNL     1      -0.981   0.943  -0.338  1.00  0.00           O  
HETATM   22  P2  UNL     1       0.372   0.196  -0.881  1.00  0.00           P  
HETATM   23  O7  UNL     1       0.963   1.234  -1.958  1.00  0.00           O  
HETATM   24  O8  UNL     1       0.103  -1.170  -1.769  1.00  0.00           O  
HETATM   25  O9  UNL     1       1.558   0.091   0.287  1.00  0.00           O  
HETATM   26  C10 UNL     1       2.115  -1.227   0.325  1.00  0.00           C  
HETATM   27  C11 UNL     1       3.510  -0.925  -0.100  1.00  0.00           C  
HETATM   28  O10 UNL     1       4.148   0.088   0.650  1.00  0.00           O  
HETATM   29  C12 UNL     1       5.163   0.361  -0.231  1.00  0.00           C  
HETATM   30  N6  UNL     1       6.333   0.978   0.424  1.00  0.00           N  
HETATM   31  C13 UNL     1       6.575   0.987   1.746  1.00  0.00           C  
HETATM   32  N7  UNL     1       7.851   1.352   1.942  1.00  0.00           N  
HETATM   33  C14 UNL     1       8.434   1.580   0.718  1.00  0.00           C  
HETATM   34  C15 UNL     1       9.700   1.938   0.346  1.00  0.00           C  
HETATM   35  N8  UNL     1      10.772   2.065   1.237  1.00  0.00           N  
HETATM   36  N9  UNL     1       9.938   2.062  -0.956  1.00  0.00           N  
HETATM   37  C16 UNL     1       8.960   1.837  -1.884  1.00  0.00           C  
HETATM   38  N10 UNL     1       7.722   1.478  -1.520  1.00  0.00           N  
HETATM   39  C17 UNL     1       7.434   1.336  -0.208  1.00  0.00           C  
HETATM   40  C18 UNL     1       5.738  -1.101  -0.480  1.00  0.00           C  
HETATM   41  O11 UNL     1       6.186  -1.159  -1.738  1.00  0.00           O  
HETATM   42  C19 UNL     1       4.554  -1.959  -0.103  1.00  0.00           C  
HETATM   43  O12 UNL     1       4.455  -2.981  -1.019  1.00  0.00           O  
HETATM   44  C20 UNL     1      -4.804  -1.386   0.946  1.00  0.00           C  
HETATM   45  O13 UNL     1      -5.108  -0.966   2.238  1.00  0.00           O  
HETATM   46  H1  UNL     1     -10.601   3.374   2.252  1.00  0.00           H  
HETATM   47  H2  UNL     1      -9.515   4.281   1.109  1.00  0.00           H  
HETATM   48  H3  UNL     1     -10.740  -0.282  -0.977  1.00  0.00           H  
HETATM   49  H4  UNL     1      -5.119   1.823   1.616  1.00  0.00           H  
HETATM   50  H5  UNL     1      -6.230  -1.244  -0.676  1.00  0.00           H  
HETATM   51  H6  UNL     1      -2.691  -0.209  -1.337  1.00  0.00           H  
HETATM   52  H7  UNL     1      -4.627  -2.612  -1.325  1.00  0.00           H  
HETATM   53  H8  UNL     1      -3.893  -1.783  -2.759  1.00  0.00           H  
HETATM   54  H9  UNL     1      -2.787  -3.700  -2.163  1.00  0.00           H  
HETATM   55  H10 UNL     1      -2.642  -1.855   0.686  1.00  0.00           H  
HETATM   56  H11 UNL     1      -0.975  -1.577   2.235  1.00  0.00           H  
HETATM   57  H12 UNL     1      -0.051  -2.008  -1.319  1.00  0.00           H  
HETATM   58  H13 UNL     1       1.600  -1.896  -0.301  1.00  0.00           H  
HETATM   59  H14 UNL     1       2.046  -1.574   1.384  1.00  0.00           H  
HETATM   60  H15 UNL     1       3.425  -0.546  -1.183  1.00  0.00           H  
HETATM   61  H16 UNL     1       4.913   0.838  -1.135  1.00  0.00           H  
HETATM   62  H17 UNL     1       5.793   0.736   2.460  1.00  0.00           H  
HETATM   63  H18 UNL     1      10.876   2.802   1.935  1.00  0.00           H  
HETATM   64  H19 UNL     1      11.559   1.333   1.176  1.00  0.00           H  
HETATM   65  H20 UNL     1       9.188   1.950  -2.925  1.00  0.00           H  
HETATM   66  H21 UNL     1       6.539  -1.192   0.307  1.00  0.00           H  
HETATM   67  H22 UNL     1       5.843  -0.498  -2.381  1.00  0.00           H  
HETATM   68  H23 UNL     1       4.776  -2.337   0.934  1.00  0.00           H  
HETATM   69  H24 UNL     1       5.391  -3.170  -1.377  1.00  0.00           H  
HETATM   70  H25 UNL     1      -5.031  -2.482   0.825  1.00  0.00           H  
HETATM   71  H26 UNL     1      -4.846  -1.597   2.918  1.00  0.00           H  
CONECT    1    2   46   47
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   48
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   49
CONECT   10   11
CONECT   11   12   44   50
CONECT   12   13
CONECT   13   14   16   51
CONECT   14   15   52   53
CONECT   15   54
CONECT   16   17   44   55
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   20   56
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   57
CONECT   25   26
CONECT   26   27   58   59
CONECT   27   28   42   60
CONECT   28   29
CONECT   29   30   40   61
CONECT   30   31   39
CONECT   31   32   32   62
CONECT   32   33
CONECT   33   34   34   39
CONECT   34   35   36
CONECT   35   63   64
CONECT   36   37   37
CONECT   37   38   65
CONECT   38   39   39
CONECT   40   41   42   66
CONECT   41   67
CONECT   42   43   68
CONECT   43   69
CONECT   44   45   70
CONECT   45   71
END

HMDB0001312
     RDKit          3D
Diadenosine diphosphate
 71 76  0  0  0  0  0  0  0  0999 V2000
   -9.9236    3.3921    1.4705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5261    2.1683    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4198    1.4229    0.1709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9766    0.2860   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7019   -0.1192   -0.3729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7681    0.6234    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2173    1.7798    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1661    2.3322    1.4834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    1.5477    1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4251    0.4705    0.5112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5933   -0.5743   -0.0243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6816   -0.0127   -0.9382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490   -0.7752   -0.9424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7442   -2.0789   -1.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6086   -2.8541   -1.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3825   -1.0845    0.5715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0695    0.1163    1.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163    0.4041    1.2335 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.1417    1.5998    2.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084   -0.8686    1.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811    0.9429   -0.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720    0.1962   -0.8806 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9626    1.2338   -1.9575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026   -1.1704   -1.7686 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581    0.0905    0.2874 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149   -1.2266    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099   -0.9250   -0.0996 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1481    0.0883    0.6500 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1632    0.3611   -0.2306 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3335    0.9779    0.4242 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    0.9873    1.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8509    1.3523    1.9422 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4343    1.5799    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7002    1.9384    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7716    2.0653    1.2371 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9383    2.0619   -0.9564 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9600    1.8366   -1.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7219    1.4778   -1.5197 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4344    1.3364   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7379   -1.1009   -0.4795 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1855   -1.1592   -1.7377 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5537   -1.9588   -0.1030 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4551   -2.9813   -1.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8038   -1.3858    0.9459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1081   -0.9664    2.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6013    3.3740    2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5151    4.2811    1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7400   -0.2824   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1194    1.8226    1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2300   -1.2438   -0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911   -0.2085   -1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6273   -2.6124   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -1.7832   -2.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870   -3.7004   -2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415   -1.8547    0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751   -1.5772    2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508   -2.0083   -1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -1.8963   -0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -1.5738    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254   -0.5462   -1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134    0.8378   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925    0.7358    2.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8759    2.8023    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5588    1.3334    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1884    1.9502   -2.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5393   -1.1924    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8431   -0.4982   -2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757   -2.3373    0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3912   -3.1704   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0306   -2.4824    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455   -1.5970    2.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 29 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 16 44  1  0
 44 45  1  0
  7  2  1  0
 44 11  1  0
 10  6  1  0
 42 27  1  0
 39 30  1  0
 39 33  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  9 49  1  0
 11 50  1  6
 13 51  1  6
 14 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  6
 20 56  1  0
 24 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  6
 29 61  1  6
 31 62  1  0
 35 63  1  0
 35 64  1  0
 37 65  1  0
 40 66  1  1
 41 67  1  0
 42 68  1  1
 43 69  1  0
 44 70  1  1
 45 71  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Diadenosine diphosphoric acid	Generator
Diadenosine pyrophosphate	HMDB, MeSH
Diadenosine-5',5'-pyrophosphate	HMDB
P(1),P(2)-Di(adenosine 5'-)diphosphate	HMDB
P(1),P(2)-Diadenosine-5'-pyrophosphate	HMDB, MeSH
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(2R,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy]phosphinate	Generator, HMDB
AppA	MeSH, HMDB
p(1),p(2)- Di(adenosine 5'-)diphosphate	MeSH, HMDB

Chemical Formula

C₂₀H₂₆N₁₀O₁₃P₂

Average Molecular Weight

676.4272

Monoisotopic Molecular Weight

676.115603992

IUPAC Name

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

Traditional Name

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

CAS Registry Number

14938-28-4

SMILES

NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)N4C=NC5=C(N)N=CN=C45)[C@@H](O)[C@H]3O)C2=NC=N1

InChI Identifier

InChI=1S/C20H26N10O13P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(33)11(32)8(41-19)2-39-44(35,36)43-45(37,38)42-14-7(1-31)40-20(13(14)34)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20+/m1/s1

InChI Key

FHISWBUCBBVWGG-SNESVTBZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as (3'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (3'->5')-phosphodiester linkage.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

(3'->5')-dinucleotides and analogues

Sub Class

(3'->5')-dinucleotides

Direct Parent

(3'->5')-dinucleotides

Alternative Parents

Substituents

(3'->5')-dinucleotide
Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Imidolactam
Alkyl phosphate
Pyrimidine
Tetrahydrofuran
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Organic oxygen compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Amine
Organic oxide
Primary alcohol
Primary amine
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0001312)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

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	4.5 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-8	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	1.84	ChemAxon
pKa (Strongest Basic)	5.29	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	340.91 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	144.36 m³·mol⁻¹	ChemAxon
Polarizability	58.41 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]+	233.332	32859911
AllCCS	[M-H]-	222.676	32859911
DeepCCS	[M-2H]-	253.534	30932474
DeepCCS	[M+Na]+	227.498	30932474
AllCCS	[M+H]+	233.3	32859911
AllCCS	[M+H-H2O]+	232.7	32859911
AllCCS	[M+NH4]+	233.9	32859911
AllCCS	[M+Na]+	234.1	32859911
AllCCS	[M-H]-	222.7	32859911
AllCCS	[M+Na-2H]-	224.2	32859911
AllCCS	[M+HCOO]-	226.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diadenosine diphosphate	NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)N4C=NC5=C(N)N=CN=C45)[C@@H](O)[C@H]3O)C2=NC=N1	5187.4	Standard polar	33892256
Diadenosine diphosphate	NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)N4C=NC5=C(N)N=CN=C45)[C@@H](O)[C@H]3O)C2=NC=N1	3521.4	Standard non polar	33892256
Diadenosine diphosphate	NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)N4C=NC5=C(N)N=CN=C45)[C@@H](O)[C@H]3O)C2=NC=N1	5917.2	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 - Diadenosine diphosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-07f1-1042923000-ec59d2653e83b8942605	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diadenosine diphosphate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diadenosine diphosphate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diadenosine diphosphate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diadenosine diphosphate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diadenosine diphosphate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diadenosine diphosphate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diadenosine diphosphate GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diadenosine diphosphate GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diadenosine diphosphate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diadenosine diphosphate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diadenosine diphosphate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diadenosine diphosphate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diadenosine diphosphate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diadenosine diphosphate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diadenosine diphosphate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diadenosine diphosphate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diadenosine diphosphate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diadenosine diphosphate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diadenosine diphosphate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diadenosine diphosphate GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diadenosine diphosphate GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diadenosine diphosphate GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diadenosine diphosphate GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diadenosine diphosphate GC-MS (TMS_2_16) - 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 - Diadenosine diphosphate 10V, Positive-QTOF	splash10-000i-0910103000-b0bc13ccb8c2a4a818cf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diadenosine diphosphate 20V, Positive-QTOF	splash10-000i-0900000000-d1f205ee15aa8ca248d2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diadenosine diphosphate 40V, Positive-QTOF	splash10-000i-1900000000-72c8885d6e7e5fc607e6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diadenosine diphosphate 10V, Negative-QTOF	splash10-0059-0600309000-e059c1055eaa7d83343e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diadenosine diphosphate 20V, Negative-QTOF	splash10-001i-1900100000-c7858f4f8a1ccea864ad	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diadenosine diphosphate 40V, Negative-QTOF	splash10-001i-2900000000-4a568f3d39e9b554ccf3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diadenosine diphosphate 10V, Negative-QTOF	splash10-004i-0000009000-eeee9160ba15aefd3221	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diadenosine diphosphate 20V, Negative-QTOF	splash10-004i-2205119000-c69e1e9810603d4ea4e3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diadenosine diphosphate 40V, Negative-QTOF	splash10-0a59-0512904000-12b36da3f95d7e670e27	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diadenosine diphosphate 10V, Positive-QTOF	splash10-004j-0208009000-6932383f1ddb56748f22	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diadenosine diphosphate 20V, Positive-QTOF	splash10-004s-0816029000-caecf6713f0074c8f459	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diadenosine diphosphate 40V, Positive-QTOF	splash10-000i-0921100000-3fe42a3cbf3d7d91707c	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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

FDB022547

KNApSAcK ID

Not Available

Chemspider ID

163689

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

188326

PDB ID

Not Available

ChEBI ID

168561

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

Flores NA, Stavrou BM, Sheridan DJ: The effects of diadenosine polyphosphates on the cardiovascular system. Cardiovasc Res. 1999 Apr;42(1):15-26. [PubMed:10434992 ]

Showing metabocard for Diadenosine diphosphate (HMDB0001312)

MOL for HMDB0001312 (Diadenosine diphosphate)

3D MOL for HMDB0001312 (Diadenosine diphosphate)

3D SDF for HMDB0001312 (Diadenosine diphosphate)

3D-SDF for HMDB0001312 (Diadenosine diphosphate)

PDB for HMDB0001312 (Diadenosine diphosphate)

3D PDB for HMDB0001312 (Diadenosine diphosphate)

SMILES for HMDB0001312 (Diadenosine diphosphate)

INCHI for HMDB0001312 (Diadenosine diphosphate)

Structure for HMDB0001312 (Diadenosine diphosphate)

3D Structure for HMDB0001312 (Diadenosine diphosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra