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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:47:20 UTC

HMDB ID

HMDB0001282

Secondary Accession Numbers

HMDB01282

Metabolite Identification

Common Name

Diadenosine hexaphosphate

Description

Diadenosine hexaphosphate (AP6A) is a diadenosine polyphosphate. Diadenosine polyphosphates (APnAs, n = 3-6) are a family of endogenous vasoactive purine dinucleotides which have been isolated from thrombocytes. APnAs have been demonstrated to be involved in the control of vascular tone as well as the growth of vascular smooth muscle cells and hence, possibly, in atherogenesis. APnAs isolated substances are AP3A, AP4A, AP5A, and AP6A. APnAs are naturally occurring substances that facilitate tear secretion; they are released from the corneal epithelium, they stimulate tear production and therefore they may be considered as physiological modulators of tear secretion. The APnAs were discovered in the mid-sixties in the course of studies on aminoacyl-tRNA synthetases (aaRS). APnAs have emerged as intracellular and extracellular signalling molecules implicated in the maintenance and regulation of vital cellular functions and become considered as second messengers. Great variety of physiological and pathological effects in mammalian cells was found to be associated with alterations of APnAs. APnAs are polyphosphated nucleotidic substances which are found in the CNS and are known to be released in a calcium-dependent manner from storage vesicles in brain synaptosomes. AP6A is an avid inhibitor of eosinophil-derived neurotoxin (EDN). EDN is a catalytically proficient member of the pancreatic ribonuclease superfamily secreted along with other eosinophil granule proteins during innate host defense responses and various eosinophil-related inflammatory and allergic diseases. The ribonucleolytic activity of EDN is central to its antiviral and neurotoxic activities and possibly to other facets of its biological activity. AP6A have been demonstrated to be involved in the control of vascular tone as well as the growth of vascular smooth muscle cells and hence, possibly, in atherogenesis. AP6A have been identified in human platelets and shown to be an important modulator of cardiovascular function. (PMID: 11212966 , 12738682 , 11810214 , 9607303 , 8922753 , 16401072 , 12738682 , 10094777 ).

Structure

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


  Mrv0541 02231219022D          

 61 66  0  0  1  0            999 V2000
   13.1237   -4.8261    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.2305   -4.0915    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450   -4.6791    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.8092   -4.2385    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.9664   -4.5322    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.3878   -4.3854    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.0325   -6.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1202   -3.8702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9388   -5.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8068   -5.8916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9963   -4.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0220   -5.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4553   -5.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9836   -4.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6682   -4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4774   -3.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0987   -5.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5673   -3.3384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6399   -4.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8937   -4.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2981   -5.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1408   -4.7222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4144   -3.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9079   -4.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2081   -5.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3254   -3.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6346   -4.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2439   -5.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3397   -3.6323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4826   -3.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0509   -5.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9912   -7.3194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5396   -4.2532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9912   -8.6473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6896   -3.5892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -7.1584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1475   -5.6285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7817   -8.3959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5765   -5.6285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -9.6334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2910   -4.3909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7637   -5.8669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.3954   -5.1763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2497   -5.2004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.5752   -5.0887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2474   -6.5353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.7323   -4.4233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0340   -5.4567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4050   -4.2814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7023   -4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6519   -3.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2106   -7.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1475   -4.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4727   -7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8737   -3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2106   -8.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8621   -4.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -8.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5765   -4.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7817   -7.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8621   -6.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  1 19  2  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  2  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  0  0  0  0
  3 25  2  0  0  0  0
  4 16  1  0  0  0  0
  4 22  1  0  0  0  0
  4 24  1  0  0  0  0
  4 26  2  0  0  0  0
  5 21  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 30  2  0  0  0  0
  6 22  1  0  0  0  0
  6 27  1  0  0  0  0
  6 29  1  0  0  0  0
  6 31  2  0  0  0  0
  7 46  1  0  0  0  0
  7 48  1  0  0  0  0
  8 47  1  0  0  0  0
  8 49  1  0  0  0  0
 42  9  1  6  0  0  0
 43 10  1  6  0  0  0
 44 11  1  6  0  0  0
 45 12  1  6  0  0  0
 13 50  1  0  0  0  0
 14 51  1  0  0  0  0
 46 32  1  1  0  0  0
 32 52  1  0  0  0  0
 32 54  1  0  0  0  0
 47 33  1  1  0  0  0
 33 53  1  0  0  0  0
 33 55  1  0  0  0  0
 34 54  2  0  0  0  0
 34 56  1  0  0  0  0
 35 55  2  0  0  0  0
 35 57  1  0  0  0  0
 36 52  2  0  0  0  0
 36 60  1  0  0  0  0
 37 53  2  0  0  0  0
 37 61  1  0  0  0  0
 38 58  1  0  0  0  0
 38 60  2  0  0  0  0
 39 59  1  0  0  0  0
 39 61  2  0  0  0  0
 40 58  1  0  0  0  0
 41 59  1  0  0  0  0
 42 44  1  0  0  0  0
 42 46  1  0  0  0  0
 43 45  1  0  0  0  0
 43 47  1  0  0  0  0
 44 48  1  0  0  0  0
 45 49  1  0  0  0  0
 48 50  1  1  0  0  0
 49 51  1  1  0  0  0
 52 56  1  0  0  0  0
 53 57  1  0  0  0  0
 56 58  2  0  0  0  0
 57 59  2  0  0  0  0
M  END

HMDB0001282
     RDKit          3D
Diadenosine hexaphosphate
 91 96  0  0  0  0  0  0  0  0999 V2000
   12.1585    1.2341    3.8089 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1481    1.2422    2.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9376    1.7967    2.9848 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9854    1.8035    2.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2647    1.2260    0.8600 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4430    0.6451    0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4042    0.6557    1.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4706    0.0298    1.0769 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1904   -0.3592   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9400    0.0132   -0.5138 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2137   -0.1862   -1.7530 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9984    0.4344   -1.7052 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0444   -0.4264   -2.2287 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6475   -0.1158   -1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7889   -1.0239   -2.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929   -0.7239   -1.9271 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.2117   -1.4176   -2.8373 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694    0.9456   -2.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083   -1.2854   -0.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706   -0.6223    0.2617 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.5156   -1.7912    0.4624 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8204    0.1488    1.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657    0.4667   -0.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873    1.9692   -0.1712 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.8435    2.5400    0.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594    1.8352    0.9958 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9986    3.0158   -1.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241    2.6716   -1.6682 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9704    2.7668   -3.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006    3.7217   -0.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404    1.0861   -1.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209    0.4870   -1.9396 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.0446    0.4417   -3.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5906   -1.0822   -1.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6012    1.5274   -1.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2127    1.2395   -0.0283 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.2007    2.5881    0.6996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444    0.2058    0.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8004    0.7203   -0.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8849   -0.6065   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3134   -1.1091   -0.4269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9323   -0.9736    0.8147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2659   -1.2119    0.4878 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1637   -1.0941    1.5907 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3759   -2.0951    2.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2689   -1.6925    3.4037 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6465   -0.4487    3.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5277    0.4236    3.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2333    0.0296    4.9179 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6742    1.6404    3.1986 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9820    1.9852    2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1307    1.1305    1.4918 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9384   -0.0850    1.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5021   -0.2295   -0.6146 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5718   -0.5776   -1.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1756   -0.3139   -1.3784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4408   -1.0179   -2.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5015   -1.7879   -1.7494 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9794   -2.8125   -2.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0005   -1.6576   -1.9243 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3677   -1.9907   -3.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    2.0749    3.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3508    0.3973    4.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0410    2.2648    2.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8474   -0.8907   -0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8106    0.2606   -2.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1532   -0.4177   -3.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3869    0.8856   -2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5897   -0.0919   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6087    1.1663   -2.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -0.2275    2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355    0.9010    1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889    3.4288    0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -1.5038   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185   -0.7420    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3627   -1.2174    0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4150   -0.7835   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3503   -2.1882   -0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2829   -2.2330    0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9117   -3.0743    2.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8523    0.1249    5.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1826   -0.3754    4.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1561    2.9920    1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6050    0.8092   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3437    0.0082   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7451    0.6778   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1576   -0.5394   -3.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3102   -1.9383   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4019   -3.3537   -1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5589   -2.2758   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5552   -2.3351   -3.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 43 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 13 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
  7  2  1  0
 60 11  1  0
 10  6  1  0
 56 41  1  0
 53 44  1  0
 53 47  1  0
  1 62  1  0
  1 63  1  0
  4 64  1  0
  9 65  1  0
 11 66  1  6
 13 67  1  6
 14 68  1  0
 14 69  1  0
 18 70  1  0
 22 71  1  0
 26 72  1  0
 30 73  1  0
 34 74  1  0
 38 75  1  0
 40 76  1  0
 40 77  1  0
 41 78  1  6
 43 79  1  6
 45 80  1  0
 49 81  1  0
 49 82  1  0
 51 83  1  0
 54 84  1  1
 55 85  1  0
 56 86  1  6
 57 87  1  0
 58 88  1  1
 59 89  1  0
 60 90  1  1
 61 91  1  0
M  END


  Mrv0541 02231219022D          

 61 66  0  0  1  0            999 V2000
   13.1237   -4.8261    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.2305   -4.0915    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450   -4.6791    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.8092   -4.2385    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.9664   -4.5322    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.3878   -4.3854    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.0325   -6.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1202   -3.8702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9388   -5.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8068   -5.8916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9963   -4.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0220   -5.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4553   -5.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9836   -4.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6682   -4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4774   -3.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0987   -5.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5673   -3.3384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6399   -4.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8937   -4.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2981   -5.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1408   -4.7222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4144   -3.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9079   -4.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2081   -5.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3254   -3.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6346   -4.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2439   -5.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3397   -3.6323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4826   -3.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0509   -5.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9912   -7.3194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5396   -4.2532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9912   -8.6473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6896   -3.5892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -7.1584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1475   -5.6285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7817   -8.3959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5765   -5.6285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -9.6334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2910   -4.3909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7637   -5.8669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.3954   -5.1763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2497   -5.2004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.5752   -5.0887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2474   -6.5353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.7323   -4.4233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0340   -5.4567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4050   -4.2814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7023   -4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6519   -3.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2106   -7.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1475   -4.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4727   -7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8737   -3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2106   -8.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8621   -4.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960   -8.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5765   -4.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7817   -7.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8621   -6.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  1 19  2  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  2  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  0  0  0  0
  3 25  2  0  0  0  0
  4 16  1  0  0  0  0
  4 22  1  0  0  0  0
  4 24  1  0  0  0  0
  4 26  2  0  0  0  0
  5 21  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 30  2  0  0  0  0
  6 22  1  0  0  0  0
  6 27  1  0  0  0  0
  6 29  1  0  0  0  0
  6 31  2  0  0  0  0
  7 46  1  0  0  0  0
  7 48  1  0  0  0  0
  8 47  1  0  0  0  0
  8 49  1  0  0  0  0
 42  9  1  6  0  0  0
 43 10  1  6  0  0  0
 44 11  1  6  0  0  0
 45 12  1  6  0  0  0
 13 50  1  0  0  0  0
 14 51  1  0  0  0  0
 46 32  1  1  0  0  0
 32 52  1  0  0  0  0
 32 54  1  0  0  0  0
 47 33  1  1  0  0  0
 33 53  1  0  0  0  0
 33 55  1  0  0  0  0
 34 54  2  0  0  0  0
 34 56  1  0  0  0  0
 35 55  2  0  0  0  0
 35 57  1  0  0  0  0
 36 52  2  0  0  0  0
 36 60  1  0  0  0  0
 37 53  2  0  0  0  0
 37 61  1  0  0  0  0
 38 58  1  0  0  0  0
 38 60  2  0  0  0  0
 39 59  1  0  0  0  0
 39 61  2  0  0  0  0
 40 58  1  0  0  0  0
 41 59  1  0  0  0  0
 42 44  1  0  0  0  0
 42 46  1  0  0  0  0
 43 45  1  0  0  0  0
 43 47  1  0  0  0  0
 44 48  1  0  0  0  0
 45 49  1  0  0  0  0
 48 50  1  1  0  0  0
 49 51  1  1  0  0  0
 52 56  1  0  0  0  0
 53 57  1  0  0  0  0
 56 58  2  0  0  0  0
 57 59  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001282

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30N10O25P6/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(49-19)1-47-56(35,36)51-58(39,40)53-60(43,44)55-61(45,46)54-59(41,42)52-57(37,38)48-2-8-12(32)14(34)20(50-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1

> <INCHI_KEY>
PZCFFCOJNXGTIM-XPWFQUROSA-N

> <FORMULA>
C20H30N10O25P6

> <MOLECULAR_WEIGHT>
996.3468

> <EXACT_MASS>
995.980925632

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
76.38087353331849

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

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

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
-10.495347506528075

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
0.9178248176900676

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.28020487415280737

> <JCHEM_PKA_STRONGEST_BASIC>
5.295693699833936

> <JCHEM_POLAR_SURFACE_AREA>
527.0299999999999

> <JCHEM_REFRACTIVITY>
187.84959999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
AppppppA

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001282
     RDKit          3D
Diadenosine hexaphosphate
 91 96  0  0  0  0  0  0  0  0999 V2000
   12.1585    1.2341    3.8089 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1481    1.2422    2.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9376    1.7967    2.9848 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9854    1.8035    2.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2647    1.2260    0.8600 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4430    0.6451    0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4042    0.6557    1.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4706    0.0298    1.0769 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1904   -0.3592   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9400    0.0132   -0.5138 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2137   -0.1862   -1.7530 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9984    0.4344   -1.7052 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0444   -0.4264   -2.2287 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6475   -0.1158   -1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7889   -1.0239   -2.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929   -0.7239   -1.9271 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.2117   -1.4176   -2.8373 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694    0.9456   -2.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083   -1.2854   -0.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706   -0.6223    0.2617 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.5156   -1.7912    0.4624 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8204    0.1488    1.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657    0.4667   -0.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873    1.9692   -0.1712 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.8435    2.5400    0.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594    1.8352    0.9958 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9986    3.0158   -1.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241    2.6716   -1.6682 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9704    2.7668   -3.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006    3.7217   -0.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404    1.0861   -1.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209    0.4870   -1.9396 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.0446    0.4417   -3.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5906   -1.0822   -1.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6012    1.5274   -1.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2127    1.2395   -0.0283 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.2007    2.5881    0.6996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444    0.2058    0.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8004    0.7203   -0.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8849   -0.6065   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3134   -1.1091   -0.4269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9323   -0.9736    0.8147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2659   -1.2119    0.4878 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1637   -1.0941    1.5907 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3759   -2.0951    2.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2689   -1.6925    3.4037 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6465   -0.4487    3.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5277    0.4236    3.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2333    0.0296    4.9179 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6742    1.6404    3.1986 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9820    1.9852    2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1307    1.1305    1.4918 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9384   -0.0850    1.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5021   -0.2295   -0.6146 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5718   -0.5776   -1.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1756   -0.3139   -1.3784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4408   -1.0179   -2.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5015   -1.7879   -1.7494 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9794   -2.8125   -2.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0005   -1.6576   -1.9243 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3677   -1.9907   -3.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    2.0749    3.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3508    0.3973    4.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0410    2.2648    2.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8474   -0.8907   -0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8106    0.2606   -2.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1532   -0.4177   -3.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3869    0.8856   -2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3627   -1.2174    0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4150   -0.7835   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2829   -2.2330    0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9117   -3.0743    2.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.1561    2.9920    1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7451    0.6778   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1576   -0.5394   -3.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5589   -2.2758   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5552   -2.3351   -3.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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 61 91  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      24.498  -9.009   0.000  0.00  0.00           P+0
HETATM    2  P   UNK     0      37.764  -7.638   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      27.151  -8.734   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      35.110  -7.912   0.000  0.00  0.00           P+0
HETATM    5  P   UNK     0      29.804  -8.460   0.000  0.00  0.00           P+0
HETATM    6  P   UNK     0      32.457  -8.186   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      20.594 -11.726   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      43.158  -7.224   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      16.686 -10.949   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      44.439 -10.998   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      18.660  -8.242   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      41.108 -10.642   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      23.250  -9.912   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      39.169  -8.266   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      25.514  -7.849   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      36.358  -7.009   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      24.451 -10.256   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      38.392  -6.232   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      23.594  -7.761   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      37.135  -9.043   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      28.557  -9.363   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      33.863  -8.815   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      26.907  -7.252   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      35.295  -9.236   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      26.522 -10.140   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      34.207  -6.664   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      31.051  -7.557   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      30.322  -9.708   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      32.367  -6.780   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      28.901  -7.212   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      31.828  -9.592   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      18.650 -13.663   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      45.807  -7.939   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      18.650 -16.142   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      47.954  -6.700   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      15.859 -13.362   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      46.942 -10.507   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0      14.526 -15.672   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      49.609 -10.507   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      15.859 -17.982   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      50.943  -8.196   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      18.226 -10.952   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      43.671  -9.662   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.133  -9.707   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      42.140  -9.499   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      19.129 -12.199   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      44.300  -8.257   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      20.597 -10.186   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      41.823  -7.992   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      21.844  -9.283   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      40.417  -7.363   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      17.193 -14.132   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      46.942  -8.967   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      19.549 -14.902   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      46.431  -6.541   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      17.193 -15.672   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      48.276  -8.196   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      15.859 -16.442   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      49.609  -8.967   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      14.526 -14.132   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      48.276 -11.277   0.000  0.00  0.00           C+0
CONECT    1   13   15   17   19                                             
CONECT    2   14   16   18   20                                             
CONECT    3   15   21   23   25                                             
CONECT    4   16   22   24   26                                             
CONECT    5   21   27   28   30                                             
CONECT    6   22   27   29   31                                             
CONECT    7   46   48                                                       
CONECT    8   47   49                                                       
CONECT    9   42                                                            
CONECT   10   43                                                            
CONECT   11   44                                                            
CONECT   12   45                                                            
CONECT   13    1   50                                                       
CONECT   14    2   51                                                       
CONECT   15    1    3                                                       
CONECT   16    2    4                                                       
CONECT   17    1                                                            
CONECT   18    2                                                            
CONECT   19    1                                                            
CONECT   20    2                                                            
CONECT   21    3    5                                                       
CONECT   22    4    6                                                       
CONECT   23    3                                                            
CONECT   24    4                                                            
CONECT   25    3                                                            
CONECT   26    4                                                            
CONECT   27    5    6                                                       
CONECT   28    5                                                            
CONECT   29    6                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32   46   52   54                                                  
CONECT   33   47   53   55                                                  
CONECT   34   54   56                                                       
CONECT   35   55   57                                                       
CONECT   36   52   60                                                       
CONECT   37   53   61                                                       
CONECT   38   58   60                                                       
CONECT   39   59   61                                                       
CONECT   40   58                                                            
CONECT   41   59                                                            
CONECT   42    9   44   46                                                  
CONECT   43   10   45   47                                                  
CONECT   44   11   42   48                                                  
CONECT   45   12   43   49                                                  
CONECT   46    7   32   42                                                  
CONECT   47    8   33   43                                                  
CONECT   48    7   44   50                                                  
CONECT   49    8   45   51                                                  
CONECT   50   13   48                                                       
CONECT   51   14   49                                                       
CONECT   52   32   36   56                                                  
CONECT   53   33   37   57                                                  
CONECT   54   32   34                                                       
CONECT   55   33   35                                                       
CONECT   56   34   52   58                                                  
CONECT   57   35   53   59                                                  
CONECT   58   38   40   56                                                  
CONECT   59   39   41   57                                                  
CONECT   60   36   38                                                       
CONECT   61   37   39                                                       
MASTER        0    0    0    0    0    0    0    0   61    0  132    0
END

COMPND    HMDB0001282
HETATM    1  N1  UNL     1      12.159   1.234   3.809  1.00  0.00           N  
HETATM    2  C1  UNL     1      11.148   1.242   2.807  1.00  0.00           C  
HETATM    3  N2  UNL     1       9.938   1.797   2.985  1.00  0.00           N  
HETATM    4  C2  UNL     1       8.985   1.804   2.039  1.00  0.00           C  
HETATM    5  N3  UNL     1       9.265   1.226   0.860  1.00  0.00           N  
HETATM    6  C3  UNL     1      10.443   0.645   0.582  1.00  0.00           C  
HETATM    7  C4  UNL     1      11.404   0.656   1.582  1.00  0.00           C  
HETATM    8  N4  UNL     1      12.471   0.030   1.077  1.00  0.00           N  
HETATM    9  C5  UNL     1      12.190  -0.359  -0.191  1.00  0.00           C  
HETATM   10  N5  UNL     1      10.940   0.013  -0.514  1.00  0.00           N  
HETATM   11  C6  UNL     1      10.214  -0.186  -1.753  1.00  0.00           C  
HETATM   12  O1  UNL     1       8.998   0.434  -1.705  1.00  0.00           O  
HETATM   13  C7  UNL     1       8.044  -0.426  -2.229  1.00  0.00           C  
HETATM   14  C8  UNL     1       6.648  -0.116  -1.801  1.00  0.00           C  
HETATM   15  O2  UNL     1       5.789  -1.024  -2.374  1.00  0.00           O  
HETATM   16  P1  UNL     1       4.193  -0.724  -1.927  1.00  0.00           P  
HETATM   17  O3  UNL     1       3.212  -1.418  -2.837  1.00  0.00           O  
HETATM   18  O4  UNL     1       3.869   0.946  -2.038  1.00  0.00           O  
HETATM   19  O5  UNL     1       3.908  -1.285  -0.352  1.00  0.00           O  
HETATM   20  P2  UNL     1       2.471  -0.622   0.262  1.00  0.00           P  
HETATM   21  O6  UNL     1       1.516  -1.791   0.462  1.00  0.00           O  
HETATM   22  O7  UNL     1       2.820   0.149   1.705  1.00  0.00           O  
HETATM   23  O8  UNL     1       1.866   0.467  -0.869  1.00  0.00           O  
HETATM   24  P3  UNL     1       1.587   1.969  -0.171  1.00  0.00           P  
HETATM   25  O9  UNL     1       2.844   2.540   0.415  1.00  0.00           O  
HETATM   26  O10 UNL     1       0.359   1.835   0.996  1.00  0.00           O  
HETATM   27  O11 UNL     1       0.999   3.016  -1.375  1.00  0.00           O  
HETATM   28  P4  UNL     1      -0.624   2.672  -1.668  1.00  0.00           P  
HETATM   29  O12 UNL     1      -0.970   2.767  -3.136  1.00  0.00           O  
HETATM   30  O13 UNL     1      -1.601   3.722  -0.746  1.00  0.00           O  
HETATM   31  O14 UNL     1      -0.940   1.086  -1.173  1.00  0.00           O  
HETATM   32  P5  UNL     1      -2.321   0.487  -1.940  1.00  0.00           P  
HETATM   33  O15 UNL     1      -2.045   0.442  -3.415  1.00  0.00           O  
HETATM   34  O16 UNL     1      -2.591  -1.082  -1.409  1.00  0.00           O  
HETATM   35  O17 UNL     1      -3.601   1.527  -1.570  1.00  0.00           O  
HETATM   36  P6  UNL     1      -4.213   1.239  -0.028  1.00  0.00           P  
HETATM   37  O18 UNL     1      -4.201   2.588   0.700  1.00  0.00           O  
HETATM   38  O19 UNL     1      -3.244   0.206   0.858  1.00  0.00           O  
HETATM   39  O20 UNL     1      -5.800   0.720  -0.052  1.00  0.00           O  
HETATM   40  C9  UNL     1      -5.885  -0.607  -0.394  1.00  0.00           C  
HETATM   41  C10 UNL     1      -7.313  -1.109  -0.427  1.00  0.00           C  
HETATM   42  O21 UNL     1      -7.932  -0.974   0.815  1.00  0.00           O  
HETATM   43  C11 UNL     1      -9.266  -1.212   0.488  1.00  0.00           C  
HETATM   44  N6  UNL     1     -10.164  -1.094   1.591  1.00  0.00           N  
HETATM   45  C12 UNL     1     -10.376  -2.095   2.482  1.00  0.00           C  
HETATM   46  N7  UNL     1     -11.269  -1.693   3.404  1.00  0.00           N  
HETATM   47  C13 UNL     1     -11.646  -0.449   3.135  1.00  0.00           C  
HETATM   48  C14 UNL     1     -12.528   0.424   3.753  1.00  0.00           C  
HETATM   49  N8  UNL     1     -13.233   0.030   4.918  1.00  0.00           N  
HETATM   50  N9  UNL     1     -12.674   1.640   3.199  1.00  0.00           N  
HETATM   51  C15 UNL     1     -11.982   1.985   2.081  1.00  0.00           C  
HETATM   52  N10 UNL     1     -11.131   1.131   1.492  1.00  0.00           N  
HETATM   53  C16 UNL     1     -10.938  -0.085   1.986  1.00  0.00           C  
HETATM   54  C17 UNL     1      -9.502  -0.229  -0.615  1.00  0.00           C  
HETATM   55  O22 UNL     1     -10.572  -0.578  -1.425  1.00  0.00           O  
HETATM   56  C18 UNL     1      -8.176  -0.314  -1.378  1.00  0.00           C  
HETATM   57  O23 UNL     1      -8.441  -1.018  -2.543  1.00  0.00           O  
HETATM   58  C19 UNL     1       8.501  -1.788  -1.749  1.00  0.00           C  
HETATM   59  O24 UNL     1       7.979  -2.813  -2.535  1.00  0.00           O  
HETATM   60  C20 UNL     1      10.000  -1.658  -1.924  1.00  0.00           C  
HETATM   61  O25 UNL     1      10.368  -1.991  -3.237  1.00  0.00           O  
HETATM   62  H1  UNL     1      12.758   2.075   3.991  1.00  0.00           H  
HETATM   63  H2  UNL     1      12.351   0.397   4.406  1.00  0.00           H  
HETATM   64  H3  UNL     1       8.041   2.265   2.250  1.00  0.00           H  
HETATM   65  H4  UNL     1      12.847  -0.891  -0.871  1.00  0.00           H  
HETATM   66  H5  UNL     1      10.811   0.261  -2.587  1.00  0.00           H  
HETATM   67  H6  UNL     1       8.153  -0.418  -3.323  1.00  0.00           H  
HETATM   68  H7  UNL     1       6.387   0.886  -2.161  1.00  0.00           H  
HETATM   69  H8  UNL     1       6.590  -0.092  -0.694  1.00  0.00           H  
HETATM   70  H9  UNL     1       3.609   1.166  -2.983  1.00  0.00           H  
HETATM   71  H10 UNL     1       3.601  -0.228   2.159  1.00  0.00           H  
HETATM   72  H11 UNL     1       0.235   0.901   1.289  1.00  0.00           H  
HETATM   73  H12 UNL     1      -1.589   3.429   0.195  1.00  0.00           H  
HETATM   74  H13 UNL     1      -1.785  -1.504  -1.016  1.00  0.00           H  
HETATM   75  H14 UNL     1      -3.418  -0.742   0.748  1.00  0.00           H  
HETATM   76  H15 UNL     1      -5.363  -1.217   0.371  1.00  0.00           H  
HETATM   77  H16 UNL     1      -5.415  -0.784  -1.364  1.00  0.00           H  
HETATM   78  H17 UNL     1      -7.350  -2.188  -0.677  1.00  0.00           H  
HETATM   79  H18 UNL     1      -9.283  -2.233   0.021  1.00  0.00           H  
HETATM   80  H19 UNL     1      -9.912  -3.074   2.475  1.00  0.00           H  
HETATM   81  H20 UNL     1     -12.852   0.125   5.871  1.00  0.00           H  
HETATM   82  H21 UNL     1     -14.183  -0.375   4.800  1.00  0.00           H  
HETATM   83  H22 UNL     1     -12.156   2.992   1.692  1.00  0.00           H  
HETATM   84  H23 UNL     1      -9.605   0.809  -0.302  1.00  0.00           H  
HETATM   85  H24 UNL     1     -11.344   0.008  -1.159  1.00  0.00           H  
HETATM   86  H25 UNL     1      -7.745   0.678  -1.569  1.00  0.00           H  
HETATM   87  H26 UNL     1      -9.158  -0.539  -3.034  1.00  0.00           H  
HETATM   88  H27 UNL     1       8.310  -1.938  -0.676  1.00  0.00           H  
HETATM   89  H28 UNL     1       7.402  -3.354  -1.941  1.00  0.00           H  
HETATM   90  H29 UNL     1      10.559  -2.276  -1.191  1.00  0.00           H  
HETATM   91  H30 UNL     1       9.555  -2.335  -3.701  1.00  0.00           H  
CONECT    1    2   62   63
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   64
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   65
CONECT   10   11
CONECT   11   12   60   66
CONECT   12   13
CONECT   13   14   58   67
CONECT   14   15   68   69
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   70
CONECT   19   20
CONECT   20   21   21   22   23
CONECT   22   71
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   26   72
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   30   73
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   74
CONECT   35   36
CONECT   36   37   37   38   39
CONECT   38   75
CONECT   39   40
CONECT   40   41   76   77
CONECT   41   42   56   78
CONECT   42   43
CONECT   43   44   54   79
CONECT   44   45   53
CONECT   45   46   46   80
CONECT   46   47
CONECT   47   48   48   53
CONECT   48   49   50
CONECT   49   81   82
CONECT   50   51   51
CONECT   51   52   83
CONECT   52   53   53
CONECT   54   55   56   84
CONECT   55   85
CONECT   56   57   86
CONECT   57   87
CONECT   58   59   60   88
CONECT   59   89
CONECT   60   61   90
CONECT   61   91
END

HMDB0001282
     RDKit          3D
Diadenosine hexaphosphate
 91 96  0  0  0  0  0  0  0  0999 V2000
   12.1585    1.2341    3.8089 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1481    1.2422    2.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9376    1.7967    2.9848 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9854    1.8035    2.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2647    1.2260    0.8600 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4430    0.6451    0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4042    0.6557    1.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4706    0.0298    1.0769 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1904   -0.3592   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9400    0.0132   -0.5138 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2137   -0.1862   -1.7530 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9984    0.4344   -1.7052 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0444   -0.4264   -2.2287 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6475   -0.1158   -1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7889   -1.0239   -2.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929   -0.7239   -1.9271 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.2117   -1.4176   -2.8373 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694    0.9456   -2.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083   -1.2854   -0.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706   -0.6223    0.2617 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.5156   -1.7912    0.4624 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8204    0.1488    1.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657    0.4667   -0.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873    1.9692   -0.1712 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.8435    2.5400    0.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594    1.8352    0.9958 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9986    3.0158   -1.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241    2.6716   -1.6682 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9704    2.7668   -3.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006    3.7217   -0.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404    1.0861   -1.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209    0.4870   -1.9396 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.0446    0.4417   -3.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5906   -1.0822   -1.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6012    1.5274   -1.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2127    1.2395   -0.0283 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.2007    2.5881    0.6996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444    0.2058    0.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8004    0.7203   -0.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8849   -0.6065   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3134   -1.1091   -0.4269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9323   -0.9736    0.8147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2659   -1.2119    0.4878 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1637   -1.0941    1.5907 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3759   -2.0951    2.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2689   -1.6925    3.4037 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6465   -0.4487    3.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5277    0.4236    3.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2333    0.0296    4.9179 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6742    1.6404    3.1986 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9820    1.9852    2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1307    1.1305    1.4918 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9384   -0.0850    1.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5021   -0.2295   -0.6146 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5718   -0.5776   -1.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1756   -0.3139   -1.3784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4408   -1.0179   -2.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5015   -1.7879   -1.7494 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9794   -2.8125   -2.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0005   -1.6576   -1.9243 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3677   -1.9907   -3.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    2.0749    3.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3508    0.3973    4.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0410    2.2648    2.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8474   -0.8907   -0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8106    0.2606   -2.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1532   -0.4177   -3.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3869    0.8856   -2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5897   -0.0919   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6087    1.1663   -2.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -0.2275    2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355    0.9010    1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889    3.4288    0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -1.5038   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185   -0.7420    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3627   -1.2174    0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4150   -0.7835   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3503   -2.1882   -0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2829   -2.2330    0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9117   -3.0743    2.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8523    0.1249    5.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1826   -0.3754    4.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1561    2.9920    1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6050    0.8092   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3437    0.0082   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7451    0.6778   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1576   -0.5394   -3.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3102   -1.9383   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4019   -3.3537   -1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5589   -2.2758   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5552   -2.3351   -3.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 43 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 13 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
  7  2  1  0
 60 11  1  0
 10  6  1  0
 56 41  1  0
 53 44  1  0
 53 47  1  0
  1 62  1  0
  1 63  1  0
  4 64  1  0
  9 65  1  0
 11 66  1  6
 13 67  1  6
 14 68  1  0
 14 69  1  0
 18 70  1  0
 22 71  1  0
 26 72  1  0
 30 73  1  0
 34 74  1  0
 38 75  1  0
 40 76  1  0
 40 77  1  0
 41 78  1  6
 43 79  1  6
 45 80  1  0
 49 81  1  0
 49 82  1  0
 51 83  1  0
 54 84  1  1
 55 85  1  0
 56 86  1  6
 57 87  1  0
 58 88  1  1
 59 89  1  0
 60 90  1  1
 61 91  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Adenosine 5'-hexaphosphate 5'-ester with adenosine	ChEBI
Adenosine-(5')-hexaphospho-(5')-adenosine	ChEBI
Ap(6)a	ChEBI
AP6a	ChEBI
AppppppA	ChEBI
Diadenosine 5',5''''-P1,P6-hexaphosphate	ChEBI
P1,P6-Di(adenosine-5')hexaphosphate	ChEBI
Adenosine 5'-hexaphosphoric acid 5'-ester with adenosine	Generator
Diadenosine 5',5''''-P1,P6-hexaphosphoric acid	Generator
P1,P6-Di(adenosine-5')hexaphosphoric acid	Generator
Diadenosine hexaphosphoric acid	Generator
Adenosine 5'-(heptahydrogen hexaphosphate) p->5'-ester with adenosine	HMDB
Adenosine 5'-(heptahydrogen hexaphosphate)5'-5'-ester with adenosine	HMDB
P1,P6-Bis(5'-adenosyl)hexaphosphoric acid	HMDB
p(1),p(6)-Bis(5'-adenosyl)hexaphosphoric acid	HMDB
Diadenosine hexaphosphate	ChEBI

Chemical Formula

C₂₀H₃₀N₁₀O₂₅P₆

Average Molecular Weight

996.3468

Monoisotopic Molecular Weight

995.980925632

IUPAC Name

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

Traditional Name

AppppppA

CAS Registry Number

56983-23-4

SMILES

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

InChI Identifier

InChI=1S/C20H30N10O25P6/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(49-19)1-47-56(35,36)51-58(39,40)53-60(43,44)55-61(45,46)54-59(41,42)52-57(37,38)48-2-8-12(32)14(34)20(50-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1

InChI Key

PZCFFCOJNXGTIM-XPWFQUROSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

(5'->5')-dinucleotides

Sub Class

Not Available

Direct Parent

(5'->5')-dinucleotides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

diadenosyl hexaphosphate (CHEBI:63689 )

Ontology

Physiological effect

Health effect

Hemodialysis (HMDB: HMDB0001282)

Disposition

Biological location

Biofluid or Excreta

Blood (HMDB: HMDB0001282)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 12738682)

Source

Endogenous

Endogenous (HMDB: HMDB0001282)

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	6.99 g/L	ALOGPS
logP	0.26	ALOGPS
logP	-10	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.28	ChemAxon
pKa (Strongest Basic)	5.3	ChemAxon
Physiological Charge	-6	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	527.03 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	187.85 m³·mol⁻¹	ChemAxon
Polarizability	76.38 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]+	252.663	32859911
AllCCS	[M-H]-	262.267	32859911
DeepCCS	[M-2H]-	256.443	30932474
DeepCCS	[M+Na]+	230.465	30932474
AllCCS	[M+H]+	252.7	32859911
AllCCS	[M+H-H2O]+	253.4	32859911
AllCCS	[M+NH4]+	251.9	32859911
AllCCS	[M+Na]+	251.7	32859911
AllCCS	[M-H]-	262.3	32859911
AllCCS	[M+Na-2H]-	265.8	32859911
AllCCS	[M+HCOO]-	269.8	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diadenosine hexaphosphate 10V, Positive-QTOF	splash10-000i-0910110002-59d115c90a4481a6b007	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diadenosine hexaphosphate 20V, Positive-QTOF	splash10-000i-0900000000-d3bcef479d59e691d5b8	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diadenosine hexaphosphate 40V, Positive-QTOF	splash10-000i-0900000000-8dec47b8f02e8a6ac5a7	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diadenosine hexaphosphate 10V, Negative-QTOF	splash10-000x-0700000209-de23da8b809775f36d57	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diadenosine hexaphosphate 20V, Negative-QTOF	splash10-001i-0900000200-eec87d1063e1b19d703a	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diadenosine hexaphosphate 40V, Negative-QTOF	splash10-003r-1902401000-c06f9d4097503496c4b3	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diadenosine hexaphosphate 10V, Negative-QTOF	splash10-0006-0000000009-1da203db6bf6303096a0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diadenosine hexaphosphate 20V, Negative-QTOF	splash10-0006-0100001329-9afe5ff0f93ff13bf2a8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diadenosine hexaphosphate 40V, Negative-QTOF	splash10-000b-0103149204-ccb4974c1451a6de78f3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diadenosine hexaphosphate 10V, Positive-QTOF	splash10-0002-0100000009-e59c713225edd8e0460d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diadenosine hexaphosphate 20V, Positive-QTOF	splash10-0002-0300000039-0a05007bbbf9147ab5f0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diadenosine hexaphosphate 40V, Positive-QTOF	splash10-000i-0900000110-66251e85696bf2211dd4	2021-09-22	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

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.10 +/- 0.10 uM	Adult (>18 years old)	Both	Hemodialysis	12738682	details

Associated Disorders and Diseases

Disease References

Hemodialysis
Jankowski J, Jankowski V, Laufer U, van der Giet M, Henning L, Tepel M, Zidek W, Schluter H: Identification and quantification of diadenosine polyphosphate concentrations in human plasma. Arterioscler Thromb Vasc Biol. 2003 Jul 1;23(7):1231-8. Epub 2003 May 8. [PubMed:12738682 ]

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022533

KNApSAcK ID

Not Available

Chemspider ID

110267

KEGG Compound ID

C20190

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

123694

PDB ID

B6P

ChEBI ID

63689

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Sawai, Hiroaki; Inaba, Toshiko; Hirano, Atsushi; Wakai, Hiromichi; Shimazu, Masamitsu. Magnesium(II) ion-mediated conversion of mono- and oligonucleotides to 5'-polyphosphates in aqueous solution. Tetrahedron Letters (1993), 34(30), 4801-4.

Material Safety Data Sheet (MSDS)

Not Available

General References

Yang X, Safrany ST, Shears SB: Site-directed mutagenesis of diphosphoinositol polyphosphate phosphohydrolase, a dual specificity NUDT enzyme that attacks diadenosine polyphosphates and diphosphoinositol polyphosphates. J Biol Chem. 1999 Dec 10;274(50):35434-40. [PubMed:10585413 ]
Jankowski J, Potthoff W, van der Giet M, Tepel M, Zidek W, Schluter H: High-performance liquid chromatographic assay of the diadenosine polyphosphates in human platelets. Anal Biochem. 1999 Apr 10;269(1):72-8. [PubMed:10094777 ]
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 ]
Jankowski J, Tepel M, van der Giet M, Tente IM, Henning L, Junker R, Zidek W, Schluter H: Identification and characterization of P(1), P(7)-Di(adenosine-5')-heptaphosphate from human platelets. J Biol Chem. 1999 Aug 20;274(34):23926-31. [PubMed:10446159 ]
Luo J, Jankowski J, Tepel M, von Der Giet M, Zidek W, Schluter H: Identification of diadenosine hexaphosphate in human erythrocytes. Hypertension. 1999 Oct;34(4 Pt 2):872-5. [PubMed:10523376 ]
Conant AR, Fisher MJ, McLennan AG, Simpson AW: Diadenosine polyphosphates are largely ineffective as agonists at natively expressed P2Y(1) and P2Y(2) receptors on cultured human saphenous vein endothelial cells. J Vasc Res. 2000 Nov-Dec;37(6):548-55. [PubMed:11146409 ]
Hollah P, Hausberg M, Kosch M, Barenbrock M, Letzel M, Schlatter E, Rahn KH: A novel assay for determination of diadenosine polyphosphates in human platelets: studies in normotensive subjects and in patients with essential hypertension. J Hypertens. 2001 Feb;19(2):237-45. [PubMed:11212966 ]
Patel K, Barnes A, Camacho J, Paterson C, Boughtflower R, Cousens D, Marshall F: Activity of diadenosine polyphosphates at P2Y receptors stably expressed in 1321N1 cells. Eur J Pharmacol. 2001 Nov 2;430(2-3):203-10. [PubMed:11711032 ]
Steinmetz M, Janssen AK, Pelster F, Rahn KH, Schlatter E: Vasoactivity of diadenosine polyphosphates in human small mesenteric resistance arteries. J Pharmacol Exp Ther. 2002 Aug;302(2):787-94. [PubMed:12130745 ]
Miras-Portugal MT, Pintor J, Gualix J: Ca2+ signalling in brain synaptosomes activated by dinucleotides. J Membr Biol. 2003 Jul 1;194(1):1-10. [PubMed:14502438 ]
Luo J, Jankowski V, Gungar N, Neumann J, Schmitz W, Zidek W, Schluter H, Jankowski J: Endogenous diadenosine tetraphosphate, diadenosine pentaphosphate, and diadenosine hexaphosphate in human myocardial tissue. Hypertension. 2004 May;43(5):1055-9. Epub 2004 Apr 5. [PubMed:15066958 ]
Stavrou BM: Diadenosine polyphosphates: postulated mechanisms mediating the cardiac effects. Curr Med Chem Cardiovasc Hematol Agents. 2003 Jun;1(2):151-69. [PubMed:15320695 ]
Davies G, MacAllister RJ, Bogle RG, Vallance P: Effect of diadenosine phosphates on human umbilical vessels: novel platelet-derived vasoconstrictors. Br J Clin Pharmacol. 1995 Aug;40(2):170-2. [PubMed:8562302 ]
Tepel M, Lowe S, Nofer JR, Assmann G, Schluter H, Zidek W: Diadenosine polyphosphates regulate cytosolic calcium in human fibroblast cells by interaction with P2x purinoceptors coupled to phospholipase C. Biochim Biophys Acta. 1996 Jun 13;1312(2):145-50. [PubMed:8672537 ]
Vahlensieck U, Boknik P, Knapp J, Linck B, Muller FU, Neumann J, Herzig S, Schluter H, Zidek W, Deng MC, Scheld HH, Schmitz W: Negative chronotropic and inotropic effects exerted by diadenosine hexaphosphate (AP6A) via A1-adenosine receptors. Br J Pharmacol. 1996 Nov;119(5):835-44. [PubMed:8922729 ]
Gasmi L, McLennan AG, Edwards SW: Neutrophil apoptosis is delayed by the diadenosine polyphosphates, Ap5A and Ap6A: synergism with granulocyte-macrophage colony-stimulating factor. Br J Haematol. 1996 Dec;95(4):637-9. [PubMed:8982038 ]
Ogilvie A, Blasius R, Schulze-Lohoff E, Sterzel RB: Adenine dinucleotides: a novel class of signalling molecules. J Auton Pharmacol. 1996 Dec;16(6):325-8. [PubMed:9131408 ]
Jankowski J, Schluter H, Tepel M, Spieker C, Zidek W: Effect of diadenosine polyphosphates on Ca2+ ATPase activity. J Mol Med (Berl). 1997 Sep;75(9):674-7. [PubMed:9351706 ]
Stachon A, Stegemann H, Hohage H, Rahn KH, Schlatter E: Effects of diadenosine polyphosphates on the intracellular Ca2+ concentration in endothelial cells. Cell Physiol Biochem. 1998;8(4):175-84. [PubMed:9694344 ]
Pintor J, Carracedo G, Alonso MC, Bautista A, Peral A: Presence of diadenosine polyphosphates in human tears. Pflugers Arch. 2002 Jan;443(3):432-6. Epub 2001 Aug 23. [PubMed:11810214 ]
Jankowski J, Jankowski V, Laufer U, van der Giet M, Henning L, Tepel M, Zidek W, Schluter H: Identification and quantification of diadenosine polyphosphate concentrations in human plasma. Arterioscler Thromb Vasc Biol. 2003 Jul 1;23(7):1231-8. Epub 2003 May 8. [PubMed:12738682 ]
Kisselev LL, Justesen J, Wolfson AD, Frolova LY: Diadenosine oligophosphates (Ap(n)A), a novel class of signalling molecules? FEBS Lett. 1998 May 8;427(2):157-63. [PubMed:9607303 ]
Pintor J, King BF, Miras-Portugal MT, Burnstock G: Selectivity and activity of adenine dinucleotides at recombinant P2X2 and P2Y1 purinoceptors. Br J Pharmacol. 1996 Nov;119(5):1006-12. [PubMed:8922753 ]
Baker MD, Holloway DE, Swaminathan GJ, Acharya KR: Crystal structures of eosinophil-derived neurotoxin (EDN) in complex with the inhibitors 5'-ATP, Ap3A, Ap4A, and Ap5A. Biochemistry. 2006 Jan 17;45(2):416-26. [PubMed:16401072 ]

Enzymes

Enzyme Details

1. Diphosphoinositol polyphosphate phosphohydrolase 3-alpha

General function:: Involved in hydrolase activity
Specific function:: Cleaves a beta-phosphate from the diphosphate groups in PP-InsP5 (diphosphoinositol pentakisphosphate), suggesting that it may play a role in signal transduction. Also able to catalyze the hydrolysis of dinucleoside oligophosphates, with Ap6A and Ap5A being the preferred substrates. The major reaction products are ADP and p4a from Ap6A and ADP and ATP from Ap5A. Also able to hydrolyze 5-phosphoribose 1-diphosphate.
Gene Name:: NUDT10
Uniprot ID:: Q8NFP7
Molecular weight:: 18499.765

Reactions

Diadenosine hexaphosphate + Water → Adenosine 5'-pentaphosphate + Adenosine monophosphate	details

Enzyme Details

2. Diphosphoinositol polyphosphate phosphohydrolase 3-beta

General function:: Involved in hydrolase activity
Specific function:: Cleaves a beta-phosphate from the diphosphate groups in PP-InsP5 (diphosphoinositol pentakisphosphate), suggesting that it may play a role in signal transduction. Also able to catalyze the hydrolysis of dinucleoside oligophosphates, with Ap6A and Ap5A being the preferred substrates. The major reaction products are ADP and p4a from Ap6A and ADP and ATP from Ap5A. Also able to hydrolyze 5-phosphoribose 1-diphosphate.
Gene Name:: NUDT11
Uniprot ID:: Q96G61
Molecular weight:: 18558.835

Reactions

Diadenosine hexaphosphate + Water → Adenosine 5'-pentaphosphate + Adenosine monophosphate	details

Enzyme Details

3. Diphosphoinositol polyphosphate phosphohydrolase 1

General function:: Involved in hydrolase activity
Specific function:: Cleaves a beta-phosphate from the diphosphate groups in PP-InsP5 (diphosphoinositol pentakisphosphate) and [PP]2-InsP4 (bisdiphosphoinositol tetrakisphosphate), suggesting that it may play a role in signal transduction. InsP6 (inositol hexakisphophate) is not a substrate. Acts as a negative regulator of the ERK1/2 pathway. Also able to catalyze the hydrolysis of dinucleoside oligophosphates, with Ap6A and Ap5A being the preferred substrates. The major reaction products are ADP and p4a from Ap6A and ADP and ATP from Ap5A. Also able to hydrolyze 5-phosphoribose 1-diphosphate.
Gene Name:: NUDT3
Uniprot ID:: O95989
Molecular weight:: 19470.855

Showing metabocard for Diadenosine hexaphosphate (HMDB0001282)

MOL for HMDB0001282 (Diadenosine hexaphosphate)

3D MOL for HMDB0001282 (Diadenosine hexaphosphate)

3D SDF for HMDB0001282 (Diadenosine hexaphosphate)

3D-SDF for HMDB0001282 (Diadenosine hexaphosphate)

PDB for HMDB0001282 (Diadenosine hexaphosphate)

3D PDB for HMDB0001282 (Diadenosine hexaphosphate)

SMILES for HMDB0001282 (Diadenosine hexaphosphate)

INCHI for HMDB0001282 (Diadenosine hexaphosphate)

Structure for HMDB0001282 (Diadenosine hexaphosphate)

3D Structure for HMDB0001282 (Diadenosine hexaphosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions