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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 14:57:50 UTC

HMDB ID

HMDB0001433

Secondary Accession Numbers

HMDB01433

Metabolite Identification

Common Name

Diadenosine heptaphosphate

Description

Diadenosine heptaphosphate (AP7A) have been isolated in human platelets and have been postulated to play an important role in the control of vascular tone and hemostasis since it inhibits ADP-induced platelet aggregation. AP7A is a potent vasoconstrictors present in human placenta. 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. (PMID: 11212966 , 12738682 , 11810214 , 9607303 , 8922753 , 11327631 , 10446159 ).

Structure

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


  Mrv0541 02231219082D          

 65 70  0  0  1  0            999 V2000
   13.0212   -5.3897    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.0212   -6.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8462   -5.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0212   -4.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1962   -5.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6712   -6.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4962   -5.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6712   -4.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6712   -5.3897    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.3212   -6.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1462   -5.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3212   -4.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3212   -5.3897    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.9712   -5.3897    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.9712   -4.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7962   -5.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9712   -6.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6212   -6.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4462   -5.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6212   -4.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6212   -5.3897    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.2712   -6.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0962   -5.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2712   -4.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2712   -5.3897    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.6751   -5.2371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6751   -6.2050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3319   -6.8914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.7897   -5.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2473   -6.8914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9110   -6.2050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9046   -5.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2398   -7.7163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4533   -4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4533   -4.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1620   -3.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1620   -5.3933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8707   -4.1659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8707   -4.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1942   -4.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6751   -3.9131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1620   -2.9385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3244   -7.7163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7836   -6.1042    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.4981   -6.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0691   -5.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3712   -6.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6254   -9.4764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3791   -9.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0936   -9.5533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5506   -8.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7067   -9.0013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3712   -8.2476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7836   -7.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5137   -9.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2978   -9.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9110   -9.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5132   -9.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7395   -8.2569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3417   -8.5540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9548   -8.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4539  -10.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334  -10.3696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9001   -9.9130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1798  -10.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  3  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  7 13  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 11 14  1  0  0  0  0
 16 21  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 19 25  1  0  0  0  0
 22 25  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 28  1  0  0  0  0
 29 31  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  1  0  0  0
 23 32  1  0  0  0  0
 30 33  1  6  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 40 26  1  0  0  0  0
 35 26  1  0  0  0  0
 41 40  2  0  0  0  0
 34 35  2  0  0  0  0
 34 41  1  0  0  0  0
 42 36  1  0  0  0  0
 28 43  1  6  0  0  0
 45 44  2  0  0  0  0
  5 44  1  0  0  0  0
 46 44  1  0  0  0  0
 47 44  1  0  0  0  0
 49 48  1  6  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 52 50  1  0  0  0  0
 51 53  1  0  0  0  0
 53 52  1  0  0  0  0
 53 54  1  6  0  0  0
 52 55  1  1  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 60  2  0  0  0  0
 59 61  2  0  0  0  0
 60 61  1  0  0  0  0
 62 48  1  0  0  0  0
 57 48  1  0  0  0  0
 63 62  2  0  0  0  0
 56 57  2  0  0  0  0
 56 63  1  0  0  0  0
 64 58  1  0  0  0  0
 50 65  1  1  0  0  0
 47 54  1  0  0  0  0
M  END

HMDB0001433
     RDKit          3D
Diadenosine heptaphosphate
 96101  0  0  0  0  0  0  0  0999 V2000
   15.8549    1.6619    2.5614 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9135    1.1249    1.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2589    1.0161    0.3522 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3906    0.5090   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1620    0.1015   -0.1894 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7536    0.1805    1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6538    0.7048    2.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0236    0.6794    3.1747 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7855    0.1643    2.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6059   -0.1491    1.6891 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4485   -0.7142    1.0694 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6052    0.2706    0.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5476   -0.5263    0.0683 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3908    0.2887   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012   -0.6137   -0.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0363    0.1398   -1.4472 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.3221    1.5082   -2.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4442   -0.8041   -2.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064    0.2033   -0.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211    1.1350   -0.8660 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.8150    1.5869   -2.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    2.5150    0.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743    0.2840   -0.9071 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -1.0313    0.1265 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.7121   -2.2700   -0.6876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -1.2517    0.7841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207   -0.8488    1.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438    0.4378    0.9602 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4393    0.2368    1.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956    1.8863    1.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056    0.4840   -0.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9180    2.0332   -1.1959 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.7159    2.6677   -0.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548    2.9804   -1.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165    2.0285   -2.5597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9710    0.5129   -3.3004 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.2079   -0.4959   -2.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2719    0.6485   -4.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675    0.0310   -3.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1192   -0.8698   -2.1547 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.4363   -2.2198   -2.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7606    0.0103   -0.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7706   -1.0690   -2.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4719   -0.9007   -1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9386   -1.1117   -1.4690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7654   -0.9782   -0.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0024   -0.6871   -0.9684 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.9284   -0.2667    0.0576 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2412   -0.0187   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8115    0.3535    1.0470 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8369    0.3398    1.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8435    0.6324    3.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0333    1.0310    3.9868 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6747    0.5175    3.9778 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5265    0.1414    3.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5140   -0.1417    2.0740 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6540   -0.0442    1.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6282    0.4673   -1.8790 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.5510    0.6833   -2.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3143   -0.0047   -2.4483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5396   -0.5849   -3.6755 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2066   -1.3942    1.2357 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0012   -2.7098    0.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5112   -1.3781    2.0374 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9519   -2.6429    2.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7864    2.6174    2.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6739    1.0832    2.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6829    0.4280   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0833    0.0434    3.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694   -1.4257    0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9334   -1.1570   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0182    1.0055    0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7312    0.8218   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3445   -1.7255   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522    2.2278    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366   -2.1157    1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459    2.4847    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007    2.5796   -2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148   -0.2034   -5.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0940    0.9427   -0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0920   -1.6797   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2858    0.0731   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0205   -2.1136   -1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3410   -1.5732   -1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7305   -0.1224   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4102    1.9733    3.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5003    0.3381    4.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6079    0.0679    3.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4786    1.3597   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8445    1.6394   -2.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5488    0.7853   -2.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6436   -1.5649   -3.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3745   -1.0417    1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4546   -2.8054   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3424   -0.7440    2.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0760   -2.6737    3.3432 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
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 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  2  0
 40 42  1  0
 40 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 52 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 47 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 13 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
  7  2  1  0
 64 11  1  0
 10  6  1  0
 60 45  1  0
 57 48  1  0
 57 51  1  0
  1 66  1  0
  1 67  1  0
  4 68  1  0
  9 69  1  0
 11 70  1  6
 13 71  1  6
 14 72  1  0
 14 73  1  0
 18 74  1  0
 22 75  1  0
 26 76  1  0
 30 77  1  0
 34 78  1  0
 38 79  1  0
 42 80  1  0
 44 81  1  0
 44 82  1  0
 45 83  1  6
 47 84  1  6
 49 85  1  0
 53 86  1  0
 53 87  1  0
 55 88  1  0
 58 89  1  1
 59 90  1  0
 60 91  1  6
 61 92  1  0
 62 93  1  1
 63 94  1  0
 64 95  1  1
 65 96  1  0
M  END


  Mrv0541 02231219082D          

 65 70  0  0  1  0            999 V2000
   13.0212   -5.3897    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.0212   -6.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8462   -5.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0212   -4.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1962   -5.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6712   -6.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4962   -5.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6712   -4.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6712   -5.3897    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.3212   -6.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1462   -5.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3212   -4.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3212   -5.3897    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.9712   -5.3897    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.9712   -4.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7962   -5.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9712   -6.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6212   -6.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4462   -5.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6212   -4.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6212   -5.3897    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.2712   -6.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0962   -5.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2712   -4.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2712   -5.3897    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.6751   -5.2371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6751   -6.2050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3319   -6.8914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.7897   -5.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2473   -6.8914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9110   -6.2050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9046   -5.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2398   -7.7163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4533   -4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4533   -4.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1620   -3.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1620   -5.3933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8707   -4.1659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8707   -4.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1942   -4.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6751   -3.9131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1620   -2.9385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3244   -7.7163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7836   -6.1042    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.4981   -6.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0691   -5.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3712   -6.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6254   -9.4764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3791   -9.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0936   -9.5533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5506   -8.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7067   -9.0013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3712   -8.2476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7836   -7.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5137   -9.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2978   -9.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9110   -9.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5132   -9.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7395   -8.2569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3417   -8.5540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9548   -8.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4539  -10.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334  -10.3696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9001   -9.9130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1798  -10.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  3  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  7 13  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 11 14  1  0  0  0  0
 16 21  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 19 25  1  0  0  0  0
 22 25  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 28  1  0  0  0  0
 29 31  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  1  0  0  0
 23 32  1  0  0  0  0
 30 33  1  6  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 40 26  1  0  0  0  0
 35 26  1  0  0  0  0
 41 40  2  0  0  0  0
 34 35  2  0  0  0  0
 34 41  1  0  0  0  0
 42 36  1  0  0  0  0
 28 43  1  6  0  0  0
 45 44  2  0  0  0  0
  5 44  1  0  0  0  0
 46 44  1  0  0  0  0
 47 44  1  0  0  0  0
 49 48  1  6  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 52 50  1  0  0  0  0
 51 53  1  0  0  0  0
 53 52  1  0  0  0  0
 53 54  1  6  0  0  0
 52 55  1  1  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 60  2  0  0  0  0
 59 61  2  0  0  0  0
 60 61  1  0  0  0  0
 62 48  1  0  0  0  0
 57 48  1  0  0  0  0
 63 62  2  0  0  0  0
 56 57  2  0  0  0  0
 56 63  1  0  0  0  0
 64 58  1  0  0  0  0
 50 65  1  1  0  0  0
 47 54  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001433

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H31N10O28P7/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(51-19)1-49-59(35,36)53-61(39,40)55-63(43,44)57-65(47,48)58-64(45,46)56-62(41,42)54-60(37,38)50-2-8-12(32)14(34)20(52-8)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)(H,47,48)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1

> <INCHI_KEY>
IBORMIZOWBHWTG-XPWFQUROSA-N

> <FORMULA>
C20H31N10O28P7

> <MOLECULAR_WEIGHT>
1076.3267

> <EXACT_MASS>
1075.947256042

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
80.02669998964495

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <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)(hydroxy)phosphoryl]oxy})phosphinic acid

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
-8.163108177074387

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7

> <JCHEM_PKA>
0.7378530147303186

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.18182896355256517

> <JCHEM_PKA_STRONGEST_BASIC>
5.001937375215546

> <JCHEM_POLAR_SURFACE_AREA>
573.5600000000001

> <JCHEM_REFRACTIVITY>
198.72250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Ap7A

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001433
     RDKit          3D
Diadenosine heptaphosphate
 96101  0  0  0  0  0  0  0  0999 V2000
   15.8549    1.6619    2.5614 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9135    1.1249    1.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2589    1.0161    0.3522 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3906    0.5090   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1620    0.1015   -0.1894 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7536    0.1805    1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6538    0.7048    2.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0236    0.6794    3.1747 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7855    0.1643    2.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6059   -0.1491    1.6891 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4485   -0.7142    1.0694 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6052    0.2706    0.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5476   -0.5263    0.0683 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3908    0.2887   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012   -0.6137   -0.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0363    0.1398   -1.4472 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.3221    1.5082   -2.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4442   -0.8041   -2.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064    0.2033   -0.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211    1.1350   -0.8660 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.8150    1.5869   -2.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    2.5150    0.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743    0.2840   -0.9071 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -1.0313    0.1265 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.7121   -2.2700   -0.6876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -1.2517    0.7841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207   -0.8488    1.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438    0.4378    0.9602 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4393    0.2368    1.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956    1.8863    1.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056    0.4840   -0.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9180    2.0332   -1.1959 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.7159    2.6677   -0.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548    2.9804   -1.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165    2.0285   -2.5597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9710    0.5129   -3.3004 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.2079   -0.4959   -2.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2719    0.6485   -4.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675    0.0310   -3.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1192   -0.8698   -2.1547 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.4363   -2.2198   -2.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7606    0.0103   -0.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7706   -1.0690   -2.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4719   -0.9007   -1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9386   -1.1117   -1.4690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7654   -0.9782   -0.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0024   -0.6871   -0.9684 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.9284   -0.2667    0.0576 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2412   -0.0187   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8115    0.3535    1.0470 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8369    0.3398    1.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8435    0.6324    3.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0333    1.0310    3.9868 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6747    0.5175    3.9778 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5265    0.1414    3.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5140   -0.1417    2.0740 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6540   -0.0442    1.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6282    0.4673   -1.8790 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.5510    0.6833   -2.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3143   -0.0047   -2.4483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5396   -0.5849   -3.6755 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2066   -1.3942    1.2357 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0012   -2.7098    0.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5112   -1.3781    2.0374 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9519   -2.6429    2.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7864    2.6174    2.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6739    1.0832    2.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6829    0.4280   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0833    0.0434    3.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694   -1.4257    0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9334   -1.1570   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0182    1.0055    0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7312    0.8218   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3445   -1.7255   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522    2.2278    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366   -2.1157    1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459    2.4847    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007    2.5796   -2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148   -0.2034   -5.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0940    0.9427   -0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0920   -1.6797   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2858    0.0731   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0205   -2.1136   -1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3410   -1.5732   -1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7305   -0.1224   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4102    1.9733    3.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5003    0.3381    4.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6079    0.0679    3.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4786    1.3597   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8445    1.6394   -2.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5488    0.7853   -2.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6436   -1.5649   -3.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3745   -1.0417    1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4546   -2.8054   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3424   -0.7440    2.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0760   -2.6737    3.3432 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
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 65 96  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      24.306 -10.061   0.000  0.00  0.00           P+0
HETATM    2  O   UNK     0      24.306 -11.601   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      25.846 -10.061   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      24.306  -8.521   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      22.766 -10.061   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      27.386 -11.601   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      28.926 -10.061   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      27.386  -8.521   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0      27.386 -10.061   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0      30.466 -11.601   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      32.006 -10.061   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      30.466  -8.521   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0      30.466 -10.061   0.000  0.00  0.00           P+0
HETATM   14  P   UNK     0      33.546 -10.061   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0      33.546  -8.521   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      35.086 -10.061   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      33.546 -11.601   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      36.626 -11.601   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      38.166 -10.061   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      36.626  -8.521   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0      36.626 -10.061   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0      39.706 -11.601   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      41.246 -10.061   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      39.706  -8.521   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      39.706 -10.061   0.000  0.00  0.00           P+0
HETATM   26  N   UNK     0      46.060  -9.776   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      46.060 -11.583   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      45.420 -12.864   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      44.407 -10.647   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      43.395 -12.864   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      42.767 -11.583   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      42.755 -10.061   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      43.381 -14.404   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      47.513  -7.776   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      47.513  -9.304   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      48.836  -7.013   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      48.836 -10.067   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0      50.159  -7.776   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      50.159  -9.304   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      45.163  -8.540   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      46.060  -7.304   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      48.836  -5.485   0.000  0.00  0.00           N+0
HETATM   43  O   UNK     0      45.406 -14.404   0.000  0.00  0.00           O+0
HETATM   44  P   UNK     0      21.996 -11.395   0.000  0.00  0.00           P+0
HETATM   45  O   UNK     0      23.330 -12.165   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      20.662 -10.624   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      21.226 -12.728   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0      17.967 -17.689   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      19.374 -17.063   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.708 -17.833   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      19.694 -15.556   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      21.853 -16.802   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      21.226 -15.396   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      21.996 -14.062   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      23.359 -17.123   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      15.489 -17.950   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      16.634 -16.919   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      14.025 -17.474   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0      16.314 -15.413   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      13.705 -15.967   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0      14.849 -14.937   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      17.647 -19.196   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0      16.116 -19.357   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0      12.880 -18.504   0.000  0.00  0.00           N+0
HETATM   65  O   UNK     0      20.869 -19.364   0.000  0.00  0.00           O+0
CONECT    1    2    3    4    5                                             
CONECT    2    1                                                            
CONECT    3    1    9                                                       
CONECT    4    1                                                            
CONECT    5    1   44                                                       
CONECT    6    9                                                            
CONECT    7    9   13                                                       
CONECT    8    9                                                            
CONECT    9    3    6    7    8                                             
CONECT   10   13                                                            
CONECT   11   13   14                                                       
CONECT   12   13                                                            
CONECT   13    7   10   11   12                                             
CONECT   14   15   16   17   11                                             
CONECT   15   14                                                            
CONECT   16   14   21                                                       
CONECT   17   14                                                            
CONECT   18   21                                                            
CONECT   19   21   25                                                       
CONECT   20   21                                                            
CONECT   21   16   18   19   20                                             
CONECT   22   25                                                            
CONECT   23   25   32                                                       
CONECT   24   25                                                            
CONECT   25   19   22   23   24                                             
CONECT   26   27   40   35                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   30   43                                                  
CONECT   29   27   31                                                       
CONECT   30   28   31   33                                                  
CONECT   31   29   30   32                                                  
CONECT   32   31   23                                                       
CONECT   33   30                                                            
CONECT   34   36   35   41                                                  
CONECT   35   37   26   34                                                  
CONECT   36   34   38   42                                                  
CONECT   37   35   39                                                       
CONECT   38   36   39                                                       
CONECT   39   37   38                                                       
CONECT   40   26   41                                                       
CONECT   41   40   34                                                       
CONECT   42   36                                                            
CONECT   43   28                                                            
CONECT   44   45    5   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44   54                                                       
CONECT   48   49   62   57                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49   52   65                                                  
CONECT   51   49   53                                                       
CONECT   52   50   53   55                                                  
CONECT   53   51   52   54                                                  
CONECT   54   53   47                                                       
CONECT   55   52                                                            
CONECT   56   58   57   63                                                  
CONECT   57   59   48   56                                                  
CONECT   58   56   60   64                                                  
CONECT   59   57   61                                                       
CONECT   60   58   61                                                       
CONECT   61   59   60                                                       
CONECT   62   48   63                                                       
CONECT   63   62   56                                                       
CONECT   64   58                                                            
CONECT   65   50                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  140    0
END

COMPND    HMDB0001433
HETATM    1  N1  UNL     1      15.855   1.662   2.561  1.00  0.00           N  
HETATM    2  C1  UNL     1      14.914   1.125   1.645  1.00  0.00           C  
HETATM    3  N2  UNL     1      15.259   1.016   0.352  1.00  0.00           N  
HETATM    4  C2  UNL     1      14.391   0.509  -0.556  1.00  0.00           C  
HETATM    5  N3  UNL     1      13.162   0.101  -0.189  1.00  0.00           N  
HETATM    6  C3  UNL     1      12.754   0.180   1.075  1.00  0.00           C  
HETATM    7  C4  UNL     1      13.654   0.705   2.009  1.00  0.00           C  
HETATM    8  N4  UNL     1      13.024   0.679   3.175  1.00  0.00           N  
HETATM    9  C5  UNL     1      11.786   0.164   2.988  1.00  0.00           C  
HETATM   10  N5  UNL     1      11.606  -0.149   1.689  1.00  0.00           N  
HETATM   11  C6  UNL     1      10.449  -0.714   1.069  1.00  0.00           C  
HETATM   12  O1  UNL     1       9.605   0.271   0.505  1.00  0.00           O  
HETATM   13  C7  UNL     1       8.548  -0.526   0.068  1.00  0.00           C  
HETATM   14  C8  UNL     1       7.391   0.289  -0.443  1.00  0.00           C  
HETATM   15  O2  UNL     1       6.401  -0.614  -0.849  1.00  0.00           O  
HETATM   16  P1  UNL     1       5.036   0.140  -1.447  1.00  0.00           P  
HETATM   17  O3  UNL     1       5.322   1.508  -2.011  1.00  0.00           O  
HETATM   18  O4  UNL     1       4.444  -0.804  -2.743  1.00  0.00           O  
HETATM   19  O5  UNL     1       3.806   0.203  -0.292  1.00  0.00           O  
HETATM   20  P2  UNL     1       2.521   1.135  -0.866  1.00  0.00           P  
HETATM   21  O6  UNL     1       2.815   1.587  -2.290  1.00  0.00           O  
HETATM   22  O7  UNL     1       2.426   2.515   0.115  1.00  0.00           O  
HETATM   23  O8  UNL     1       1.074   0.284  -0.907  1.00  0.00           O  
HETATM   24  P3  UNL     1       1.071  -1.031   0.127  1.00  0.00           P  
HETATM   25  O9  UNL     1       0.712  -2.270  -0.688  1.00  0.00           O  
HETATM   26  O10 UNL     1       2.595  -1.252   0.784  1.00  0.00           O  
HETATM   27  O11 UNL     1      -0.121  -0.849   1.305  1.00  0.00           O  
HETATM   28  P4  UNL     1      -1.144   0.438   0.960  1.00  0.00           P  
HETATM   29  O12 UNL     1      -2.439   0.237   1.693  1.00  0.00           O  
HETATM   30  O13 UNL     1      -0.396   1.886   1.434  1.00  0.00           O  
HETATM   31  O14 UNL     1      -1.506   0.484  -0.699  1.00  0.00           O  
HETATM   32  P5  UNL     1      -1.918   2.033  -1.196  1.00  0.00           P  
HETATM   33  O15 UNL     1      -2.716   2.668  -0.056  1.00  0.00           O  
HETATM   34  O16 UNL     1      -0.555   2.980  -1.534  1.00  0.00           O  
HETATM   35  O17 UNL     1      -2.916   2.029  -2.560  1.00  0.00           O  
HETATM   36  P6  UNL     1      -2.971   0.513  -3.300  1.00  0.00           P  
HETATM   37  O18 UNL     1      -2.208  -0.496  -2.503  1.00  0.00           O  
HETATM   38  O19 UNL     1      -2.272   0.648  -4.851  1.00  0.00           O  
HETATM   39  O20 UNL     1      -4.567   0.031  -3.496  1.00  0.00           O  
HETATM   40  P7  UNL     1      -5.119  -0.870  -2.155  1.00  0.00           P  
HETATM   41  O21 UNL     1      -4.436  -2.220  -2.151  1.00  0.00           O  
HETATM   42  O22 UNL     1      -4.761   0.010  -0.770  1.00  0.00           O  
HETATM   43  O23 UNL     1      -6.771  -1.069  -2.337  1.00  0.00           O  
HETATM   44  C9  UNL     1      -7.472  -0.901  -1.134  1.00  0.00           C  
HETATM   45  C10 UNL     1      -8.939  -1.112  -1.469  1.00  0.00           C  
HETATM   46  O24 UNL     1      -9.765  -0.978  -0.380  1.00  0.00           O  
HETATM   47  C11 UNL     1     -11.002  -0.687  -0.968  1.00  0.00           C  
HETATM   48  N6  UNL     1     -11.928  -0.267   0.058  1.00  0.00           N  
HETATM   49  C12 UNL     1     -13.241  -0.019  -0.114  1.00  0.00           C  
HETATM   50  N7  UNL     1     -13.812   0.354   1.047  1.00  0.00           N  
HETATM   51  C13 UNL     1     -12.837   0.340   1.970  1.00  0.00           C  
HETATM   52  C14 UNL     1     -12.844   0.632   3.330  1.00  0.00           C  
HETATM   53  N8  UNL     1     -14.033   1.031   3.987  1.00  0.00           N  
HETATM   54  N9  UNL     1     -11.675   0.518   3.978  1.00  0.00           N  
HETATM   55  C15 UNL     1     -10.527   0.141   3.384  1.00  0.00           C  
HETATM   56  N10 UNL     1     -10.514  -0.142   2.074  1.00  0.00           N  
HETATM   57  C16 UNL     1     -11.654  -0.044   1.375  1.00  0.00           C  
HETATM   58  C17 UNL     1     -10.628   0.467  -1.879  1.00  0.00           C  
HETATM   59  O25 UNL     1     -11.551   0.683  -2.877  1.00  0.00           O  
HETATM   60  C18 UNL     1      -9.314  -0.005  -2.448  1.00  0.00           C  
HETATM   61  O26 UNL     1      -9.540  -0.585  -3.675  1.00  0.00           O  
HETATM   62  C19 UNL     1       8.207  -1.394   1.236  1.00  0.00           C  
HETATM   63  O27 UNL     1       8.001  -2.710   0.785  1.00  0.00           O  
HETATM   64  C20 UNL     1       9.511  -1.378   2.037  1.00  0.00           C  
HETATM   65  O28 UNL     1       9.952  -2.643   2.341  1.00  0.00           O  
HETATM   66  H1  UNL     1      15.786   2.617   2.975  1.00  0.00           H  
HETATM   67  H2  UNL     1      16.674   1.083   2.854  1.00  0.00           H  
HETATM   68  H3  UNL     1      14.683   0.428  -1.591  1.00  0.00           H  
HETATM   69  H4  UNL     1      11.083   0.043   3.794  1.00  0.00           H  
HETATM   70  H5  UNL     1      10.669  -1.426   0.252  1.00  0.00           H  
HETATM   71  H6  UNL     1       8.933  -1.157  -0.750  1.00  0.00           H  
HETATM   72  H7  UNL     1       7.018   1.006   0.305  1.00  0.00           H  
HETATM   73  H8  UNL     1       7.731   0.822  -1.351  1.00  0.00           H  
HETATM   74  H9  UNL     1       4.345  -1.725  -2.372  1.00  0.00           H  
HETATM   75  H10 UNL     1       2.552   2.228   1.069  1.00  0.00           H  
HETATM   76  H11 UNL     1       2.637  -2.116   1.262  1.00  0.00           H  
HETATM   77  H12 UNL     1      -1.046   2.485   1.864  1.00  0.00           H  
HETATM   78  H13 UNL     1      -0.101   2.580  -2.298  1.00  0.00           H  
HETATM   79  H14 UNL     1      -1.815  -0.203  -5.039  1.00  0.00           H  
HETATM   80  H15 UNL     1      -5.094   0.943  -0.928  1.00  0.00           H  
HETATM   81  H16 UNL     1      -7.092  -1.680  -0.441  1.00  0.00           H  
HETATM   82  H17 UNL     1      -7.286   0.073  -0.665  1.00  0.00           H  
HETATM   83  H18 UNL     1      -9.021  -2.114  -1.936  1.00  0.00           H  
HETATM   84  H19 UNL     1     -11.341  -1.573  -1.523  1.00  0.00           H  
HETATM   85  H20 UNL     1     -13.730  -0.122  -1.094  1.00  0.00           H  
HETATM   86  H21 UNL     1     -14.410   1.973   3.844  1.00  0.00           H  
HETATM   87  H22 UNL     1     -14.500   0.338   4.610  1.00  0.00           H  
HETATM   88  H23 UNL     1      -9.608   0.068   3.971  1.00  0.00           H  
HETATM   89  H24 UNL     1     -10.479   1.360  -1.234  1.00  0.00           H  
HETATM   90  H25 UNL     1     -11.844   1.639  -2.833  1.00  0.00           H  
HETATM   91  H26 UNL     1      -8.549   0.785  -2.502  1.00  0.00           H  
HETATM   92  H27 UNL     1      -9.644  -1.565  -3.595  1.00  0.00           H  
HETATM   93  H28 UNL     1       7.374  -1.042   1.850  1.00  0.00           H  
HETATM   94  H29 UNL     1       8.455  -2.805  -0.094  1.00  0.00           H  
HETATM   95  H30 UNL     1       9.342  -0.744   2.929  1.00  0.00           H  
HETATM   96  H31 UNL     1      10.076  -2.674   3.343  1.00  0.00           H  
CONECT    1    2   66   67
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   68
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   69
CONECT   10   11
CONECT   11   12   64   70
CONECT   12   13
CONECT   13   14   62   71
CONECT   14   15   72   73
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   74
CONECT   19   20
CONECT   20   21   21   22   23
CONECT   22   75
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   26   76
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   30   77
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   78
CONECT   35   36
CONECT   36   37   37   38   39
CONECT   38   79
CONECT   39   40
CONECT   40   41   41   42   43
CONECT   42   80
CONECT   43   44
CONECT   44   45   81   82
CONECT   45   46   60   83
CONECT   46   47
CONECT   47   48   58   84
CONECT   48   49   57
CONECT   49   50   50   85
CONECT   50   51
CONECT   51   52   52   57
CONECT   52   53   54
CONECT   53   86   87
CONECT   54   55   55
CONECT   55   56   88
CONECT   56   57   57
CONECT   58   59   60   89
CONECT   59   90
CONECT   60   61   91
CONECT   61   92
CONECT   62   63   64   93
CONECT   63   94
CONECT   64   65   95
CONECT   65   96
END

HMDB0001433
     RDKit          3D
Diadenosine heptaphosphate
 96101  0  0  0  0  0  0  0  0999 V2000
   15.8549    1.6619    2.5614 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9135    1.1249    1.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2589    1.0161    0.3522 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3906    0.5090   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1620    0.1015   -0.1894 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7536    0.1805    1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6538    0.7048    2.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0236    0.6794    3.1747 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7855    0.1643    2.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6059   -0.1491    1.6891 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4485   -0.7142    1.0694 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6052    0.2706    0.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5476   -0.5263    0.0683 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3908    0.2887   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012   -0.6137   -0.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0363    0.1398   -1.4472 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.3221    1.5082   -2.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4442   -0.8041   -2.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064    0.2033   -0.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211    1.1350   -0.8660 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.8150    1.5869   -2.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    2.5150    0.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743    0.2840   -0.9071 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -1.0313    0.1265 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.7121   -2.2700   -0.6876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -1.2517    0.7841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207   -0.8488    1.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438    0.4378    0.9602 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4393    0.2368    1.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956    1.8863    1.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056    0.4840   -0.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9180    2.0332   -1.1959 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.7159    2.6677   -0.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548    2.9804   -1.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165    2.0285   -2.5597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9710    0.5129   -3.3004 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.2079   -0.4959   -2.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2719    0.6485   -4.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675    0.0310   -3.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1192   -0.8698   -2.1547 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.4363   -2.2198   -2.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7606    0.0103   -0.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7706   -1.0690   -2.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4719   -0.9007   -1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9386   -1.1117   -1.4690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7654   -0.9782   -0.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0024   -0.6871   -0.9684 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.9284   -0.2667    0.0576 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2412   -0.0187   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8115    0.3535    1.0470 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8369    0.3398    1.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8435    0.6324    3.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0333    1.0310    3.9868 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6747    0.5175    3.9778 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5265    0.1414    3.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5140   -0.1417    2.0740 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6540   -0.0442    1.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6282    0.4673   -1.8790 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.5510    0.6833   -2.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3143   -0.0047   -2.4483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5396   -0.5849   -3.6755 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2066   -1.3942    1.2357 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0012   -2.7098    0.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5112   -1.3781    2.0374 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9519   -2.6429    2.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7864    2.6174    2.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6739    1.0832    2.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6829    0.4280   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0833    0.0434    3.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694   -1.4257    0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9334   -1.1570   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0182    1.0055    0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7312    0.8218   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3445   -1.7255   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522    2.2278    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366   -2.1157    1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459    2.4847    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007    2.5796   -2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148   -0.2034   -5.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0940    0.9427   -0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0920   -1.6797   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2858    0.0731   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0205   -2.1136   -1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3410   -1.5732   -1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7305   -0.1224   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4102    1.9733    3.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5003    0.3381    4.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6079    0.0679    3.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4786    1.3597   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8445    1.6394   -2.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5488    0.7853   -2.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6436   -1.5649   -3.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3745   -1.0417    1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4546   -2.8054   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3424   -0.7440    2.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0760   -2.6737    3.3432 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  2  0
 40 42  1  0
 40 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 52 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 47 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 13 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
  7  2  1  0
 64 11  1  0
 10  6  1  0
 60 45  1  0
 57 48  1  0
 57 51  1  0
  1 66  1  0
  1 67  1  0
  4 68  1  0
  9 69  1  0
 11 70  1  6
 13 71  1  6
 14 72  1  0
 14 73  1  0
 18 74  1  0
 22 75  1  0
 26 76  1  0
 30 77  1  0
 34 78  1  0
 38 79  1  0
 42 80  1  0
 44 81  1  0
 44 82  1  0
 45 83  1  6
 47 84  1  6
 49 85  1  0
 53 86  1  0
 53 87  1  0
 55 88  1  0
 58 89  1  1
 59 90  1  0
 60 91  1  6
 61 92  1  0
 62 93  1  1
 63 94  1  0
 64 95  1  1
 65 96  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Diadenosine heptaphosphoric acid	Generator
Adenosine 5'-(octahydrogen heptaphosphate)	HMDB
Ap7a	HMDB
Bis({[({[({[(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})phosphinate	Generator, HMDB

Chemical Formula

C₂₀H₃₁N₁₀O₂₈P₇

Average Molecular Weight

1076.3267

Monoisotopic Molecular Weight

1075.947256042

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)(hydroxy)phosphoryl]oxy})phosphinic acid

Traditional Name

Ap7A

CAS Registry Number

106597-55-1

SMILES

NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C20H31N10O28P7/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(51-19)1-49-59(35,36)53-61(39,40)55-63(43,44)57-65(47,48)58-64(45,46)56-62(41,42)54-60(37,38)50-2-8-12(32)14(34)20(52-8)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)(H,47,48)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1

InChI Key

IBORMIZOWBHWTG-XPWFQUROSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbonyl compounds. These are organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Carbonyl compounds

Alternative Parents

Substituents

Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

one-carbon compound (CHEBI:16842 )
aldehyde (CHEBI:16842 )
an <i>n</i>-alkanal (FORMALDEHYDE )

Ontology

Not Available

Endogenous (HMDB: HMDB0001433)

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	7.98 g/L	ALOGPS
logP	0.71	ALOGPS
logP	-8.2	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	0.18	ChemAxon
pKa (Strongest Basic)	5	ChemAxon
Physiological Charge	-7	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	573.56 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	198.72 m³·mol⁻¹	ChemAxon
Polarizability	80.03 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	255.699	32859911
AllCCS	[M-H]-	269.29	32859911
DeepCCS	[M+H]+	195.998	30932474
DeepCCS	[M-H]-	194.096	30932474
DeepCCS	[M-2H]-	227.654	30932474
DeepCCS	[M+Na]+	201.771	30932474
AllCCS	[M+H]+	255.7	32859911
AllCCS	[M+H-H2O]+	256.7	32859911
AllCCS	[M+NH4]+	254.7	32859911
AllCCS	[M+Na]+	254.4	32859911
AllCCS	[M-H]-	269.3	32859911
AllCCS	[M+Na-2H]-	273.0	32859911
AllCCS	[M+HCOO]-	277.1	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 heptaphosphate 10V, Positive-QTOF	splash10-000i-3900111000-490690347e5af9564755	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diadenosine heptaphosphate 20V, Positive-QTOF	splash10-000i-0900000000-e99ab7767695491dc131	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diadenosine heptaphosphate 40V, Positive-QTOF	splash10-000i-0900000000-f21bd5807962adeeb41e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diadenosine heptaphosphate 10V, Negative-QTOF	splash10-00e9-9700000020-16c14c5964b39dea0350	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diadenosine heptaphosphate 20V, Negative-QTOF	splash10-001i-2900000010-b3f1b38c20aefa79e52e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diadenosine heptaphosphate 40V, Negative-QTOF	splash10-001i-1901130010-3ecb318ecae2197cfa41	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diadenosine heptaphosphate 10V, Positive-QTOF	splash10-004i-9100000000-dfeae55bae3d6b46004b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diadenosine heptaphosphate 20V, Positive-QTOF	splash10-004i-9200000004-51880924811213d3389b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diadenosine heptaphosphate 40V, Positive-QTOF	splash10-000i-0900000020-3ed1d5e0a802e5499c52	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diadenosine heptaphosphate 10V, Negative-QTOF	splash10-00di-9000000000-db814b433d768fc99137	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diadenosine heptaphosphate 20V, Negative-QTOF	splash10-05fr-9200001111-c74ae64c35597452892f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diadenosine heptaphosphate 40V, Negative-QTOF	splash10-004i-4100413910-f55caf4e0ae1119f807b	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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
Predicted 1D NMR	¹³C 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

FDB022619

KNApSAcK ID

Not Available

Chemspider ID

35013033

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477728

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]
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 ]
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 ]
Jankowski J, Yoon MS, Stephan N, Zidek W, Schluter H: Vasoactive diadenosine polyphosphates in human placenta: possible candidates in the pathophysiology of pre-eclampsia? J Hypertens. 2001 Mar;19(3 Pt 2):567-73. [PubMed:11327631 ]

Showing metabocard for Diadenosine heptaphosphate (HMDB0001433)

MOL for HMDB0001433 (Diadenosine heptaphosphate)

3D MOL for HMDB0001433 (Diadenosine heptaphosphate)

3D SDF for HMDB0001433 (Diadenosine heptaphosphate)

3D-SDF for HMDB0001433 (Diadenosine heptaphosphate)

PDB for HMDB0001433 (Diadenosine heptaphosphate)

3D PDB for HMDB0001433 (Diadenosine heptaphosphate)

SMILES for HMDB0001433 (Diadenosine heptaphosphate)

INCHI for HMDB0001433 (Diadenosine heptaphosphate)

Structure for HMDB0001433 (Diadenosine heptaphosphate)

3D Structure for HMDB0001433 (Diadenosine heptaphosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra