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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

HMDB0001444

Secondary Accession Numbers

HMDB01444

Metabolite Identification

Common Name

Adenosine octaphosphate

Description

Diadenosine octaphosphate (AP8A) 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. (PMID: 11212966 , 12738682 , 11810214 , 9607303 , 8922753 ).

Structure

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


  Mrv0541 02231219082D          

 69 74  0  0  1  0            999 V2000
    8.3617   -9.2096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6153   -9.9947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4403   -9.9962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6966   -9.2120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0301   -8.7259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292  -10.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6932  -10.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5776   -8.9532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248   -8.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4998   -8.1680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2428   -8.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9089   -9.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4882   -9.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3997  -10.1070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658  -10.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8204  -10.2602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8221   -8.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7292   -8.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7572   -9.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5843  -10.5124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.1963  -11.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3693  -10.2589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0764  -10.7382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9814  -10.8120    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.1544  -10.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5935  -11.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7664  -10.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3786  -11.1116    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.9906  -11.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7757  -11.4112    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.3878  -11.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1728  -11.7108    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.7850  -12.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5700  -12.0104    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.5515  -10.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1636  -10.8581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9487  -10.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5608  -11.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3459  -10.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7430  -11.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9579  -11.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1821  -12.5636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3551  -11.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9672  -12.3101    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.1402  -11.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5793  -12.8632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3643  -12.6097    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.5373  -11.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9765  -13.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7523  -12.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1494  -12.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7615  -12.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3736  -13.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2859  -14.2827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.0389  -14.6196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.5920  -14.0076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.1808  -13.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5706  -14.6939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2090  -15.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4124  -14.0953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9066  -14.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8769  -14.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9823  -13.7646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0772  -13.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5985  -15.8974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2606  -16.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2309  -16.4311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5391  -15.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5093  -15.2842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  1  0  0  0
  1  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 13 17  1  0  0  0  0
  4 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 35  1  0  0  0  0
 28 36  2  0  0  0  0
 30 37  1  0  0  0  0
 30 38  2  0  0  0  0
 32 39  1  0  0  0  0
 34 40  1  0  0  0  0
 32 41  2  0  0  0  0
 34 42  1  0  0  0  0
 34 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 44 50  2  0  0  0  0
 47 51  2  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  1  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 53  1  0  0  0  0
 54 58  1  6  0  0  0
 55 59  1  6  0  0  0
 56 60  1  1  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 60  1  0  0  0  0
 61 65  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 62  1  0  0  0  0
 68 69  1  0  0  0  0
M  END

HMDB0001444
     RDKit          3D
Adenosine octaphosphate
101106  0  0  0  0  0  0  0  0999 V2000
   15.1047    3.3482    1.3382 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4838    2.3154    0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2149    1.2993    0.0970 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6586    0.2983   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3404    0.3418   -0.8403 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5260    1.3165   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1263    2.3402    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1186    3.1685    0.6734 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9542    2.6819    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2176    1.5533   -0.4883 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2753    0.7179   -1.1775 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9700    1.0611   -0.9628 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2188   -0.0524   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9909   -0.1666    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2158   -1.3291    0.9627 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8827   -1.5844    2.6096 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.7098   -0.6541    3.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2026   -3.2015    2.9959 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2276   -1.3240    2.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212   -2.2591    1.6586 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.1326   -2.2084    0.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426   -3.8604    2.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601   -1.6696    1.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619   -1.3001   -0.0826 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.3631   -0.2265   -0.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985   -2.6749   -1.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480   -0.7945   -0.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174    0.4691   -1.2134 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.8703    1.3030   -1.3690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451   -0.1941   -2.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    1.4007   -0.7377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062    0.8812    0.7564 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8000    2.0469    1.5860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427    0.1496    1.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5396   -0.2639    0.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4707    0.0741   -0.8086 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.6296    0.7870   -1.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590   -1.4138   -1.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8710    0.9244   -0.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9631    2.4051   -1.2352 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.0921    3.4782   -0.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5366    2.7444   -2.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3163    2.5122   -2.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4078    1.2550   -1.9797 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.7997    1.8256   -2.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1668   -0.0197   -3.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4141    0.6858   -0.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7270    0.6505    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6137    0.1293    1.5254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8109    0.0306    2.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4548   -1.1173    1.8015 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5558   -0.7414    0.9178 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2945   -1.6128    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2239   -0.9338   -0.5255 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0975    0.3587   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7917    1.4693   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8638    1.3999   -1.5983 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4061    2.6559   -0.1871 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3864    2.7695    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7236    1.6866    1.1088 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0509    0.4737    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4661   -2.0194    1.1317 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4171   -3.2935    1.6537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1450   -1.3091    1.4553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7135   -1.6893    2.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0512   -1.2607   -1.1007 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9377   -1.4179   -2.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4480   -0.7462   -0.8154 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4019   -1.3663   -1.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4736    3.1764    2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1751    4.2910    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2170   -0.5283   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9718    3.1341    0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4436    0.7633   -2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -0.0587   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350    0.7219    1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9522   -0.2392    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9760   -3.5057    2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -4.3164    2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0734   -3.4039   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -1.1912   -2.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -0.7133    2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2981   -1.9482   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6576    2.7058   -3.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8610   -0.0458   -3.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3428    0.0219   -0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1191    1.6900    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9095    0.7681    2.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8573   -1.6645    2.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1030   -2.6962    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8637    0.6777   -2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6923    2.0389   -1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0780    3.7300    1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6081   -2.0884    0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6434   -3.3948    2.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4007   -1.4799    0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4092   -1.3474    3.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7946   -2.1522   -0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8214   -2.3639   -2.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6710   -0.8253    0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497   -2.0597   -1.0362 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  2  0
 44 46  1  0
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 47 48  1  0
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 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 56 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 51 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 13 66  1  0
 66 67  1  0
 66 68  1  0
 68 69  1  0
  7  2  1  0
 68 11  1  0
 10  6  1  0
 64 49  1  0
 61 52  1  0
 61 55  1  0
  1 70  1  0
  1 71  1  0
  4 72  1  0
  9 73  1  0
 11 74  1  6
 13 75  1  0
 14 76  1  0
 14 77  1  0
 18 78  1  0
 22 79  1  0
 26 80  1  0
 30 81  1  0
 34 82  1  0
 38 83  1  0
 42 84  1  0
 46 85  1  0
 48 86  1  0
 48 87  1  0
 49 88  1  1
 51 89  1  1
 53 90  1  0
 57 91  1  0
 57 92  1  0
 59 93  1  0
 62 94  1  6
 63 95  1  0
 64 96  1  6
 65 97  1  0
 66 98  1  1
 67 99  1  0
 68100  1  1
 69101  1  0
M  END


  Mrv0541 02231219082D          

 69 74  0  0  1  0            999 V2000
    8.3617   -9.2096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6153   -9.9947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4403   -9.9962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6966   -9.2120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0301   -8.7259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292  -10.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6932  -10.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5776   -8.9532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248   -8.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4998   -8.1680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2428   -8.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9089   -9.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4882   -9.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3997  -10.1070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658  -10.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8204  -10.2602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8221   -8.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7292   -8.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7572   -9.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5843  -10.5124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.1963  -11.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3693  -10.2589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0764  -10.7382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9814  -10.8120    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.1544  -10.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5935  -11.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7664  -10.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3786  -11.1116    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.9906  -11.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7757  -11.4112    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.3878  -11.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1728  -11.7108    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.7850  -12.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5700  -12.0104    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.5515  -10.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9487  -10.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5608  -11.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3459  -10.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7430  -11.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9579  -11.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1821  -12.5636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3551  -11.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9672  -12.3101    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.1402  -11.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5793  -12.8632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3643  -12.6097    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.5373  -11.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9765  -13.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7523  -12.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1494  -12.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7615  -12.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3736  -13.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2859  -14.2827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.0389  -14.6196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.5920  -14.0076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.1808  -13.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5706  -14.6939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2090  -15.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4124  -14.0953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9066  -14.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8769  -14.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9823  -13.7646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0772  -13.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5985  -15.8974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2606  -16.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2309  -16.4311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5391  -15.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5093  -15.2842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  1  0  0  0
  1  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 13 17  1  0  0  0  0
  4 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 35  1  0  0  0  0
 28 36  2  0  0  0  0
 30 37  1  0  0  0  0
 30 38  2  0  0  0  0
 32 39  1  0  0  0  0
 34 40  1  0  0  0  0
 32 41  2  0  0  0  0
 34 42  1  0  0  0  0
 34 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 44 50  2  0  0  0  0
 47 51  2  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  1  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 53  1  0  0  0  0
 54 58  1  6  0  0  0
 55 59  1  6  0  0  0
 56 60  1  1  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 60  1  0  0  0  0
 61 65  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 62  1  0  0  0  0
 68 69  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001444

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1OC(COP(O)(=O)OP(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/C20H32N10O31P8/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(53-19)1-51-62(35,36)55-64(39,40)57-66(43,44)59-68(47,48)61-69(49,50)60-67(45,46)58-65(41,42)56-63(37,38)52-2-8-12(32)14(34)20(54-8)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)(H,49,50)(H2,21,23,25)(H2,22,24,26)/t7-,8?,11-,12-,13-,14-,19-,20-/m1/s1

> <INCHI_KEY>
KNWWPGOAVAWQPI-KEQCZIJCSA-N

> <FORMULA>
C20H32N10O31P8

> <MOLECULAR_WEIGHT>
1156.3066

> <EXACT_MASS>
1155.913586452

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
83.853713155346

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(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}(hydroxy)phosphoryl)oxy]phosphinic acid

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
-6.361545336333332

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8

> <JCHEM_PKA>
0.6063622418216519

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.10167319403770847

> <JCHEM_POLAR_SURFACE_AREA>
620.0899999999999

> <JCHEM_REFRACTIVITY>
209.59539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.48e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001444
     RDKit          3D
Adenosine octaphosphate
101106  0  0  0  0  0  0  0  0999 V2000
   15.1047    3.3482    1.3382 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4838    2.3154    0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2149    1.2993    0.0970 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6586    0.2983   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3404    0.3418   -0.8403 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5260    1.3165   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1263    2.3402    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1186    3.1685    0.6734 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9542    2.6819    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2176    1.5533   -0.4883 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2753    0.7179   -1.1775 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9700    1.0611   -0.9628 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2188   -0.0524   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9909   -0.1666    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2158   -1.3291    0.9627 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8827   -1.5844    2.6096 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.7098   -0.6541    3.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2026   -3.2015    2.9959 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2276   -1.3240    2.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212   -2.2591    1.6586 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.1326   -2.2084    0.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426   -3.8604    2.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601   -1.6696    1.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619   -1.3001   -0.0826 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.3631   -0.2265   -0.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985   -2.6749   -1.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480   -0.7945   -0.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174    0.4691   -1.2134 P   0  0  0  0  0  5  0  0  0  0  0  0
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   -0.2910   -0.7133    2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2981   -1.9482   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6576    2.7058   -3.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8610   -0.0458   -3.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6081   -2.0884    0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6434   -3.3948    2.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4007   -1.4799    0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6710   -0.8253    0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497   -2.0597   -1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
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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  C   UNK     0      15.609 -17.191   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.082 -18.657   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.622 -18.660   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.100 -17.196   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      16.856 -16.288   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      15.175 -19.901   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      18.094 -19.984   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      14.145 -16.713   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      13.673 -15.247   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      12.133 -15.247   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      11.653 -16.713   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.897 -17.621   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.245 -17.335   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      10.079 -18.866   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      11.323 -19.775   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      12.731 -19.152   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       9.001 -16.427   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      20.028 -16.671   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      21.947 -18.117   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      21.624 -19.623   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      22.766 -20.656   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      23.089 -19.150   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      20.676 -20.045   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      24.232 -20.182   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      24.555 -18.677   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      25.375 -21.215   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      25.697 -19.709   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      26.840 -20.742   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      27.982 -21.774   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      29.448 -21.301   0.000  0.00  0.00           P+0
HETATM   31  O   UNK     0      30.591 -22.334   0.000  0.00  0.00           O+0
HETATM   32  P   UNK     0      32.056 -21.860   0.000  0.00  0.00           P+0
HETATM   33  O   UNK     0      33.199 -22.893   0.000  0.00  0.00           O+0
HETATM   34  P   UNK     0      34.664 -22.419   0.000  0.00  0.00           P+0
HETATM   35  O   UNK     0      27.163 -19.236   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      28.305 -20.268   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      29.771 -19.795   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      30.913 -20.828   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      32.379 -20.355   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      34.987 -20.914   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      33.521 -21.387   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      35.807 -23.452   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      36.130 -21.946   0.000  0.00  0.00           O+0
HETATM   44  P   UNK     0      37.272 -22.979   0.000  0.00  0.00           P+0
HETATM   45  O   UNK     0      37.595 -21.473   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      38.415 -24.011   0.000  0.00  0.00           O+0
HETATM   47  P   UNK     0      39.880 -23.538   0.000  0.00  0.00           P+0
HETATM   48  O   UNK     0      40.203 -22.032   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      41.023 -24.571   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      38.738 -22.506   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      41.346 -23.065   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      42.488 -24.097   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      43.631 -25.130   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      43.467 -26.661   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      44.873 -27.290   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      45.905 -26.148   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      45.137 -24.812   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      42.132 -27.429   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      45.190 -28.797   0.000  0.00  0.00           O+0
HETATM   60  N   UNK     0      47.436 -26.311   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0      48.359 -27.916   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      50.170 -27.534   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0      50.367 -25.694   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0      48.677 -24.938   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0      47.784 -29.675   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0      49.020 -31.053   0.000  0.00  0.00           C+0
HETATM   67  N   UNK     0      50.831 -30.671   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0      51.406 -28.912   0.000  0.00  0.00           C+0
HETATM   69  N   UNK     0      53.217 -28.531   0.000  0.00  0.00           N+0
CONECT    1    2    5    8                                                  
CONECT    2    1    3    6                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5   18                                                  
CONECT    5    4    1                                                       
CONECT    6    2                                                            
CONECT    7    3                                                            
CONECT    8    1    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    8   16                                                  
CONECT   13   11   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12                                                       
CONECT   17   13                                                            
CONECT   18    4   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20   24                                                       
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   21   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24   28                                                       
CONECT   27   24                                                            
CONECT   28   26   29   35   36                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   37   38                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   39   41                                             
CONECT   33   32   34                                                       
CONECT   34   33   40   42   43                                             
CONECT   35   28                                                            
CONECT   36   28                                                            
CONECT   37   30                                                            
CONECT   38   30                                                            
CONECT   39   32                                                            
CONECT   40   34                                                            
CONECT   41   32                                                            
CONECT   42   34   44                                                       
CONECT   43   34                                                            
CONECT   44   42   45   46   50                                             
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49   51                                             
CONECT   48   47                                                            
CONECT   49   47   52                                                       
CONECT   50   44                                                            
CONECT   51   47                                                            
CONECT   52   49   53                                                       
CONECT   53   52   54   57                                                  
CONECT   54   53   55   58                                                  
CONECT   55   54   56   59                                                  
CONECT   56   55   57   60                                                  
CONECT   57   56   53                                                       
CONECT   58   54                                                            
CONECT   59   55                                                            
CONECT   60   56   61   64                                                  
CONECT   61   60   62   65                                                  
CONECT   62   61   63   68                                                  
CONECT   63   62   64                                                       
CONECT   64   63   60                                                       
CONECT   65   61   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   62   69                                                  
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  148    0
END

COMPND    HMDB0001444
HETATM    1  N1  UNL     1      15.105   3.348   1.338  1.00  0.00           N  
HETATM    2  C1  UNL     1      14.484   2.315   0.587  1.00  0.00           C  
HETATM    3  N2  UNL     1      15.215   1.299   0.097  1.00  0.00           N  
HETATM    4  C2  UNL     1      14.659   0.298  -0.623  1.00  0.00           C  
HETATM    5  N3  UNL     1      13.340   0.342  -0.840  1.00  0.00           N  
HETATM    6  C3  UNL     1      12.526   1.316  -0.391  1.00  0.00           C  
HETATM    7  C4  UNL     1      13.126   2.340   0.350  1.00  0.00           C  
HETATM    8  N4  UNL     1      12.119   3.169   0.673  1.00  0.00           N  
HETATM    9  C5  UNL     1      10.954   2.682   0.158  1.00  0.00           C  
HETATM   10  N5  UNL     1      11.218   1.553  -0.488  1.00  0.00           N  
HETATM   11  C6  UNL     1      10.275   0.718  -1.178  1.00  0.00           C  
HETATM   12  O1  UNL     1       8.970   1.061  -0.963  1.00  0.00           O  
HETATM   13  C7  UNL     1       8.219  -0.052  -0.717  1.00  0.00           C  
HETATM   14  C8  UNL     1       7.991  -0.167   0.796  1.00  0.00           C  
HETATM   15  O2  UNL     1       7.216  -1.329   0.963  1.00  0.00           O  
HETATM   16  P1  UNL     1       6.883  -1.584   2.610  1.00  0.00           P  
HETATM   17  O3  UNL     1       7.710  -0.654   3.474  1.00  0.00           O  
HETATM   18  O4  UNL     1       7.203  -3.202   2.996  1.00  0.00           O  
HETATM   19  O5  UNL     1       5.228  -1.324   2.834  1.00  0.00           O  
HETATM   20  P2  UNL     1       4.421  -2.259   1.659  1.00  0.00           P  
HETATM   21  O6  UNL     1       5.133  -2.208   0.337  1.00  0.00           O  
HETATM   22  O7  UNL     1       4.443  -3.860   2.191  1.00  0.00           O  
HETATM   23  O8  UNL     1       2.860  -1.670   1.508  1.00  0.00           O  
HETATM   24  P3  UNL     1       2.462  -1.300  -0.083  1.00  0.00           P  
HETATM   25  O9  UNL     1       3.363  -0.226  -0.652  1.00  0.00           O  
HETATM   26  O10 UNL     1       2.598  -2.675  -1.054  1.00  0.00           O  
HETATM   27  O11 UNL     1       0.848  -0.794  -0.131  1.00  0.00           O  
HETATM   28  P4  UNL     1       0.617   0.469  -1.213  1.00  0.00           P  
HETATM   29  O12 UNL     1       1.870   1.303  -1.369  1.00  0.00           O  
HETATM   30  O13 UNL     1       0.245  -0.194  -2.746  1.00  0.00           O  
HETATM   31  O14 UNL     1      -0.707   1.401  -0.738  1.00  0.00           O  
HETATM   32  P5  UNL     1      -1.306   0.881   0.756  1.00  0.00           P  
HETATM   33  O15 UNL     1      -1.800   2.047   1.586  1.00  0.00           O  
HETATM   34  O16 UNL     1      -0.043   0.150   1.608  1.00  0.00           O  
HETATM   35  O17 UNL     1      -2.540  -0.264   0.561  1.00  0.00           O  
HETATM   36  P6  UNL     1      -3.471   0.074  -0.809  1.00  0.00           P  
HETATM   37  O18 UNL     1      -2.630   0.787  -1.835  1.00  0.00           O  
HETATM   38  O19 UNL     1      -3.959  -1.414  -1.492  1.00  0.00           O  
HETATM   39  O20 UNL     1      -4.871   0.924  -0.415  1.00  0.00           O  
HETATM   40  P7  UNL     1      -4.963   2.405  -1.235  1.00  0.00           P  
HETATM   41  O21 UNL     1      -5.092   3.478  -0.150  1.00  0.00           O  
HETATM   42  O22 UNL     1      -3.537   2.744  -2.074  1.00  0.00           O  
HETATM   43  O23 UNL     1      -6.316   2.512  -2.209  1.00  0.00           O  
HETATM   44  P8  UNL     1      -7.408   1.255  -1.980  1.00  0.00           P  
HETATM   45  O24 UNL     1      -8.800   1.826  -2.267  1.00  0.00           O  
HETATM   46  O25 UNL     1      -7.167  -0.020  -3.031  1.00  0.00           O  
HETATM   47  O26 UNL     1      -7.414   0.686  -0.404  1.00  0.00           O  
HETATM   48  C9  UNL     1      -8.727   0.650   0.121  1.00  0.00           C  
HETATM   49  C10 UNL     1      -8.614   0.129   1.525  1.00  0.00           C  
HETATM   50  O27 UNL     1      -9.811   0.031   2.187  1.00  0.00           O  
HETATM   51  C11 UNL     1     -10.455  -1.117   1.801  1.00  0.00           C  
HETATM   52  N6  UNL     1     -11.556  -0.741   0.918  1.00  0.00           N  
HETATM   53  C12 UNL     1     -12.294  -1.613   0.171  1.00  0.00           C  
HETATM   54  N7  UNL     1     -13.224  -0.934  -0.526  1.00  0.00           N  
HETATM   55  C13 UNL     1     -13.098   0.359  -0.241  1.00  0.00           C  
HETATM   56  C14 UNL     1     -13.792   1.469  -0.678  1.00  0.00           C  
HETATM   57  N8  UNL     1     -14.864   1.400  -1.598  1.00  0.00           N  
HETATM   58  N9  UNL     1     -13.406   2.656  -0.187  1.00  0.00           N  
HETATM   59  C15 UNL     1     -12.386   2.770   0.695  1.00  0.00           C  
HETATM   60  N10 UNL     1     -11.724   1.687   1.109  1.00  0.00           N  
HETATM   61  C16 UNL     1     -12.051   0.474   0.664  1.00  0.00           C  
HETATM   62  C17 UNL     1      -9.466  -2.019   1.132  1.00  0.00           C  
HETATM   63  O28 UNL     1      -9.417  -3.293   1.654  1.00  0.00           O  
HETATM   64  C18 UNL     1      -8.145  -1.309   1.455  1.00  0.00           C  
HETATM   65  O29 UNL     1      -7.713  -1.689   2.718  1.00  0.00           O  
HETATM   66  C19 UNL     1       9.051  -1.261  -1.101  1.00  0.00           C  
HETATM   67  O30 UNL     1       8.938  -1.418  -2.477  1.00  0.00           O  
HETATM   68  C20 UNL     1      10.448  -0.746  -0.815  1.00  0.00           C  
HETATM   69  O31 UNL     1      11.402  -1.366  -1.617  1.00  0.00           O  
HETATM   70  H1  UNL     1      15.474   3.176   2.307  1.00  0.00           H  
HETATM   71  H2  UNL     1      15.175   4.291   0.874  1.00  0.00           H  
HETATM   72  H3  UNL     1      15.217  -0.528  -1.028  1.00  0.00           H  
HETATM   73  H4  UNL     1       9.972   3.134   0.254  1.00  0.00           H  
HETATM   74  H5  UNL     1      10.444   0.763  -2.294  1.00  0.00           H  
HETATM   75  H6  UNL     1       7.217  -0.059  -1.177  1.00  0.00           H  
HETATM   76  H7  UNL     1       7.435   0.722   1.174  1.00  0.00           H  
HETATM   77  H8  UNL     1       8.952  -0.239   1.343  1.00  0.00           H  
HETATM   78  H9  UNL     1       7.976  -3.506   2.438  1.00  0.00           H  
HETATM   79  H10 UNL     1       3.574  -4.316   2.039  1.00  0.00           H  
HETATM   80  H11 UNL     1       2.073  -3.404  -0.593  1.00  0.00           H  
HETATM   81  H12 UNL     1       0.116  -1.191  -2.671  1.00  0.00           H  
HETATM   82  H13 UNL     1      -0.291  -0.713   2.001  1.00  0.00           H  
HETATM   83  H14 UNL     1      -4.298  -1.948  -0.711  1.00  0.00           H  
HETATM   84  H15 UNL     1      -3.658   2.706  -3.053  1.00  0.00           H  
HETATM   85  H16 UNL     1      -7.861  -0.046  -3.761  1.00  0.00           H  
HETATM   86  H17 UNL     1      -9.343   0.022  -0.522  1.00  0.00           H  
HETATM   87  H18 UNL     1      -9.119   1.690   0.081  1.00  0.00           H  
HETATM   88  H19 UNL     1      -7.909   0.768   2.093  1.00  0.00           H  
HETATM   89  H20 UNL     1     -10.857  -1.664   2.685  1.00  0.00           H  
HETATM   90  H21 UNL     1     -12.103  -2.696   0.185  1.00  0.00           H  
HETATM   91  H22 UNL     1     -14.864   0.678  -2.364  1.00  0.00           H  
HETATM   92  H23 UNL     1     -15.692   2.039  -1.575  1.00  0.00           H  
HETATM   93  H24 UNL     1     -12.078   3.730   1.089  1.00  0.00           H  
HETATM   94  H25 UNL     1      -9.608  -2.088   0.028  1.00  0.00           H  
HETATM   95  H26 UNL     1      -8.643  -3.395   2.273  1.00  0.00           H  
HETATM   96  H27 UNL     1      -7.401  -1.480   0.669  1.00  0.00           H  
HETATM   97  H28 UNL     1      -8.409  -1.347   3.364  1.00  0.00           H  
HETATM   98  H29 UNL     1       8.795  -2.152  -0.530  1.00  0.00           H  
HETATM   99  H30 UNL     1       8.821  -2.364  -2.742  1.00  0.00           H  
HETATM  100  H31 UNL     1      10.671  -0.825   0.266  1.00  0.00           H  
HETATM  101  H32 UNL     1      11.850  -2.060  -1.036  1.00  0.00           H  
CONECT    1    2   70   71
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   72
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   73
CONECT   10   11
CONECT   11   12   68   74
CONECT   12   13
CONECT   13   14   66   75
CONECT   14   15   76   77
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   78
CONECT   19   20
CONECT   20   21   21   22   23
CONECT   22   79
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   26   80
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   30   81
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   82
CONECT   35   36
CONECT   36   37   37   38   39
CONECT   38   83
CONECT   39   40
CONECT   40   41   41   42   43
CONECT   42   84
CONECT   43   44
CONECT   44   45   45   46   47
CONECT   46   85
CONECT   47   48
CONECT   48   49   86   87
CONECT   49   50   64   88
CONECT   50   51
CONECT   51   52   62   89
CONECT   52   53   61
CONECT   53   54   54   90
CONECT   54   55
CONECT   55   56   56   61
CONECT   56   57   58
CONECT   57   91   92
CONECT   58   59   59
CONECT   59   60   93
CONECT   60   61   61
CONECT   62   63   64   94
CONECT   63   95
CONECT   64   65   96
CONECT   65   97
CONECT   66   67   68   98
CONECT   67   99
CONECT   68   69  100
CONECT   69  101
END

HMDB0001444
     RDKit          3D
Adenosine octaphosphate
101106  0  0  0  0  0  0  0  0999 V2000
   15.1047    3.3482    1.3382 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4838    2.3154    0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2149    1.2993    0.0970 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6586    0.2983   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3404    0.3418   -0.8403 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5260    1.3165   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1263    2.3402    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1186    3.1685    0.6734 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9542    2.6819    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2176    1.5533   -0.4883 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2753    0.7179   -1.1775 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9700    1.0611   -0.9628 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2188   -0.0524   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9909   -0.1666    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2158   -1.3291    0.9627 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8827   -1.5844    2.6096 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.7098   -0.6541    3.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2026   -3.2015    2.9959 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2276   -1.3240    2.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212   -2.2591    1.6586 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.1326   -2.2084    0.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426   -3.8604    2.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601   -1.6696    1.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619   -1.3001   -0.0826 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.3631   -0.2265   -0.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985   -2.6749   -1.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480   -0.7945   -0.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174    0.4691   -1.2134 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.8703    1.3030   -1.3690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451   -0.1941   -2.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    1.4007   -0.7377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062    0.8812    0.7564 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8000    2.0469    1.5860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427    0.1496    1.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5396   -0.2639    0.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4707    0.0741   -0.8086 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.6296    0.7870   -1.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590   -1.4138   -1.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8710    0.9244   -0.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9631    2.4051   -1.2352 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.0921    3.4782   -0.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5366    2.7444   -2.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3163    2.5122   -2.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4078    1.2550   -1.9797 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.7997    1.8256   -2.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1668   -0.0197   -3.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4141    0.6858   -0.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7270    0.6505    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6137    0.1293    1.5254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8109    0.0306    2.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4548   -1.1173    1.8015 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5558   -0.7414    0.9178 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2945   -1.6128    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2239   -0.9338   -0.5255 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0975    0.3587   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7917    1.4693   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8638    1.3999   -1.5983 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4061    2.6559   -0.1871 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3864    2.7695    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7236    1.6866    1.1088 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0509    0.4737    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4661   -2.0194    1.1317 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4171   -3.2935    1.6537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1450   -1.3091    1.4553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7135   -1.6893    2.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0512   -1.2607   -1.1007 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9377   -1.4179   -2.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4480   -0.7462   -0.8154 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4019   -1.3663   -1.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4736    3.1764    2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1751    4.2910    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2170   -0.5283   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9718    3.1341    0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4436    0.7633   -2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -0.0587   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350    0.7219    1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9522   -0.2392    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9760   -3.5057    2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -4.3164    2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0734   -3.4039   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -1.1912   -2.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -0.7133    2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2981   -1.9482   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6576    2.7058   -3.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8610   -0.0458   -3.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3428    0.0219   -0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1191    1.6900    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9095    0.7681    2.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8573   -1.6645    2.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1030   -2.6962    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8637    0.6777   -2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6923    2.0389   -1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0780    3.7300    1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6081   -2.0884    0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6434   -3.3948    2.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4007   -1.4799    0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4092   -1.3474    3.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7946   -2.1522   -0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8214   -2.3639   -2.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6710   -0.8253    0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497   -2.0597   -1.0362 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  2  0
 44 46  1  0
 44 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 56 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 51 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 13 66  1  0
 66 67  1  0
 66 68  1  0
 68 69  1  0
  7  2  1  0
 68 11  1  0
 10  6  1  0
 64 49  1  0
 61 52  1  0
 61 55  1  0
  1 70  1  0
  1 71  1  0
  4 72  1  0
  9 73  1  0
 11 74  1  6
 13 75  1  0
 14 76  1  0
 14 77  1  0
 18 78  1  0
 22 79  1  0
 26 80  1  0
 30 81  1  0
 34 82  1  0
 38 83  1  0
 42 84  1  0
 46 85  1  0
 48 86  1  0
 48 87  1  0
 49 88  1  1
 51 89  1  1
 53 90  1  0
 57 91  1  0
 57 92  1  0
 59 93  1  0
 62 94  1  6
 63 95  1  0
 64 96  1  6
 65 97  1  0
 66 98  1  1
 67 99  1  0
 68100  1  1
 69101  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Adenosine octaphosphoric acid	Generator
Adenosine 5'-(nonahydrogen octaphosphate) P->5'-ester with adenosine	HMDB
Ap8a	HMDB
{[({[({[(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}[({[({[({[(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]phosphinate	Generator, HMDB

Chemical Formula

C₂₀H₃₂N₁₀O₃₁P₈

Average Molecular Weight

1156.3066

Monoisotopic Molecular Weight

1155.913586452

IUPAC Name

{[(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}(hydroxy)phosphoryl)oxy]phosphinic acid

Traditional Name

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

CAS Registry Number

109345-26-8

SMILES

NC1=NC=NC2=C1N=CN2[C@@H]1OC(COP(O)(=O)OP(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/C20H32N10O31P8/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(53-19)1-51-62(35,36)55-64(39,40)57-66(43,44)59-68(47,48)61-69(49,50)60-67(45,46)58-65(41,42)56-63(37,38)52-2-8-12(32)14(34)20(54-8)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)(H,49,50)(H2,21,23,25)(H2,22,24,26)/t7-,8?,11-,12-,13-,14-,19-,20-/m1/s1

InChI Key

KNWWPGOAVAWQPI-KEQCZIJCSA-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

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0001444)

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	8.48 g/L	ALOGPS
logP	1.08	ALOGPS
logP	-6.4	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	0.1	ChemAxon
Physiological Charge	-8	ChemAxon
Hydrogen Acceptor Count	30	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	620.09 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	209.6 m³·mol⁻¹	ChemAxon
Polarizability	83.85 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]+	258.055	32859911
AllCCS	[M-H]-	276.104	32859911
DeepCCS	[M+H]+	181.72	30932474
DeepCCS	[M-H]-	179.681	30932474
DeepCCS	[M-2H]-	214.574	30932474
DeepCCS	[M+Na]+	189.297	30932474
AllCCS	[M+H]+	258.1	32859911
AllCCS	[M+H-H2O]+	259.2	32859911
AllCCS	[M+NH4]+	256.9	32859911
AllCCS	[M+Na]+	256.6	32859911
AllCCS	[M-H]-	276.1	32859911
AllCCS	[M+Na-2H]-	279.9	32859911
AllCCS	[M+HCOO]-	284.0	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 - Adenosine octaphosphate 10V, Positive-QTOF	splash10-000i-0900110000-764853958f552a3764ec	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine octaphosphate 20V, Positive-QTOF	splash10-000i-0900000000-81521ccc949c5f118d13	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine octaphosphate 40V, Positive-QTOF	splash10-000i-0900000000-2875b5f0d1e5feaa63e4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine octaphosphate 10V, Negative-QTOF	splash10-0ue9-0900000000-4e3521a032765d94f411	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine octaphosphate 20V, Negative-QTOF	splash10-001i-1900000010-09a10b4196e6d18abaed	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine octaphosphate 40V, Negative-QTOF	splash10-001i-1900113020-71ffcc6c28b45c4fe5e1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine octaphosphate 10V, Negative-QTOF	splash10-0udi-0900000000-881397779ca1fdbd5649	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine octaphosphate 20V, Negative-QTOF	splash10-0udr-2900000010-f6ceeca8c9e0849117d4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine octaphosphate 40V, Negative-QTOF	splash10-0a4i-2200120290-3d866a835949ae6fc650	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine octaphosphate 10V, Positive-QTOF	splash10-0a4i-0900000000-57dc834b7b8b26ddcb34	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine octaphosphate 20V, Positive-QTOF	splash10-0a4i-3900000000-d127f02b56dd0c84434d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine octaphosphate 40V, Positive-QTOF	splash10-000i-0900000002-25bc1a64672f7894f248	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

FDB022627

KNApSAcK ID

Not Available

Chemspider ID

35013034

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477729

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

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 ]

Showing metabocard for Adenosine octaphosphate (HMDB0001444)

MOL for HMDB0001444 (Adenosine octaphosphate)

3D MOL for HMDB0001444 (Adenosine octaphosphate)

3D SDF for HMDB0001444 (Adenosine octaphosphate)

3D-SDF for HMDB0001444 (Adenosine octaphosphate)

PDB for HMDB0001444 (Adenosine octaphosphate)

3D PDB for HMDB0001444 (Adenosine octaphosphate)

SMILES for HMDB0001444 (Adenosine octaphosphate)

INCHI for HMDB0001444 (Adenosine octaphosphate)

Structure for HMDB0001444 (Adenosine octaphosphate)

3D Structure for HMDB0001444 (Adenosine octaphosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra