NP-MRD: Showing NP-Card for P1,P4-Bis(5'-adenosyl) tetraphosphate (NP0087528)

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Record Information

Version

2.0

Created at

2022-05-11 16:52:12 UTC

Updated at

2022-05-11 16:52:12 UTC

NP-MRD ID

NP0087528

Secondary Accession Numbers

None

Natural Product Identification

Common Name

P1,P4-Bis(5'-adenosyl) tetraphosphate

Description

P1,P4-Bis(5'-adenosyl) tetraphosphate belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-1 position, and linked at position 3 to a phosphocholine. P1,P4-Bis(5'-adenosyl) tetraphosphate is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305221921272D          

 53 58  0  0  0  0            999 V2000
   -3.4743   -8.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791  -12.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726  -10.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3881   -8.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501  -11.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0012   -9.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656  -10.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501  -12.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646  -11.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451  -10.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357  -13.1310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646  -13.1310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791  -11.8935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370  -11.3415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931  -10.6740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8081   -9.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781  -10.8617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726   -6.6294    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.7136   -6.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -3.4668    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6344   -2.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270   -6.0776    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7968   -4.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -4.0186    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5512   -4.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069   -7.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736   -9.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793   -5.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -3.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -4.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931   -6.7156    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -2.7994    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -5.4102    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -4.1048    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  2  0  0  0  0
 16 10  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23  3  2  0  0  0  0
 23 15  1  0  0  0  0
 24  4  2  0  0  0  0
 24 16  1  0  0  0  0
 25  3  1  0  0  0  0
 25 17  2  0  0  0  0
 26  4  1  0  0  0  0
 26 18  2  0  0  0  0
 27  5  2  0  0  0  0
 27  9  1  0  0  0  0
 28  6  2  0  0  0  0
 28 10  1  0  0  0  0
 29  5  1  0  0  0  0
 29 17  1  0  0  0  0
 29 19  1  0  0  0  0
 30  6  1  0  0  0  0
 30 18  1  0  0  0  0
 30 20  1  0  0  0  0
 31 11  1  0  0  0  0
 32 12  1  0  0  0  0
 33 13  1  0  0  0  0
 34 14  1  0  0  0  0
 43  1  1  0  0  0  0
 44  2  1  0  0  0  0
 45  7  1  0  0  0  0
 45 19  1  0  0  0  0
 46  8  1  0  0  0  0
 46 20  1  0  0  0  0
 50 35  1  0  0  0  0
 50 36  2  0  0  0  0
 50 43  1  0  0  0  0
 50 47  1  0  0  0  0
 51 37  1  0  0  0  0
 51 38  2  0  0  0  0
 51 44  1  0  0  0  0
 51 48  1  0  0  0  0
 52 39  1  0  0  0  0
 52 40  2  0  0  0  0
 52 47  1  0  0  0  0
 52 49  1  0  0  0  0
 53 41  1  0  0  0  0
 53 42  2  0  0  0  0
 53 48  1  0  0  0  0
 53 49  1  0  0  0  0
M  CHG  4  35  -1  37  -1  39  -1  41  -1
M  END

     RDKit          3D

 77 82  0  0  0  0  0  0  0  0999 V2000
  -11.1186    1.9458   -0.7792 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5919    0.6554   -1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3211   -0.4504   -1.2228 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7661   -1.6704   -1.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4404   -1.7805   -1.3285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6303   -0.6981   -1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2101    0.5284   -0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2298    1.4164   -0.8447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0455    0.7200   -0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2813   -0.5770   -1.0640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3595   -1.7278   -1.0217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0584   -1.3113   -1.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6599   -0.9285    0.1835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8136    0.2809    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6970    0.7487    1.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626    2.2128    1.5049 P   0  0  2  0  0  5  0  0  0  0  0  0
   -3.4961    3.2021    2.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491    2.8675   -0.0528 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.2402    1.9770    1.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4228    1.5963    0.3509 P   0  0  2  0  0  5  0  0  0  0  0  0
    0.7916    2.4736    0.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625    1.9473   -1.0127 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.0069    0.0005    0.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563   -0.7090   -0.9939 P   0  0  2  0  0  5  0  0  0  0  0  0
    0.9405    0.2548   -2.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920   -1.6271   -1.6743 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.6919   -1.8224   -0.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678   -1.2516   -0.7549 P   0  0  1  0  0  5  0  0  0  0  0  0
    4.1576   -2.4054   -1.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2538   -0.2568   -2.1837 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.9482   -0.3264    0.4248 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810    1.0584    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9901    1.7281    0.1342 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9257    0.6773   -0.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8450    0.7521    1.0090 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0182    0.3325    0.2559 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5362    0.9459   -0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4434    0.1215   -1.4249 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4920   -1.0174   -0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2205   -2.1674   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0408   -2.2552   -2.0557 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0458   -3.1582   -0.0057 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742   -3.0241    1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4767   -1.9079    1.1964 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6067   -0.8656    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7541    2.0575    1.5921 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2141    1.9293    2.9310 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5664    2.7671    0.8679 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2539    3.6667   -0.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8197   -1.0202    1.1357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3959   -1.3763    2.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5643   -2.1877    0.4709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9201   -2.1037    0.7503 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7693    2.8409   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9593    2.0309   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4065   -2.5603   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0918    1.1898   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6400   -2.5114   -1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0106   -1.8482    0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286    1.0118   -0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7207   -0.1389    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602    1.3634    0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759    1.0977   -0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0442    2.1221   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5711   -0.0810    1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2605    1.9291   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9572   -1.8272   -2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5678   -2.8373   -2.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1175   -3.8905    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6070    2.7105    1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6198    1.1280    2.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9882    3.3952    1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2402    3.2791   -0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4671   -0.1527    1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2842   -2.3270    2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1120   -3.1527    0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2558   -3.0092    0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  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 18  1  6
 16 17  2  0
 16 19  1  0
 19 20  1  0
 20 22  1  6
 20 21  2  0
 20 23  1  0
 23 24  1  0
 24 26  1  6
 24 25  2  0
 24 27  1  0
 27 28  1  0
 28 30  1  6
 28 29  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 13 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 10  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  6  7  1  0
 52 11  1  0
 48 33  1  0
 45 36  1  0
 45 39  1  0
  1 54  1  0
  1 55  1  0
  9 57  1  0
 11 58  1  6
 13 59  1  1
 14 60  1  0
 14 61  1  0
 32 62  1  0
 32 63  1  0
 33 64  1  6
 35 65  1  1
 46 70  1  1
 47 71  1  0
 48 72  1  1
 49 73  1  0
 37 66  1  0
 41 67  1  0
 41 68  1  0
 43 69  1  0
 50 74  1  1
 51 75  1  0
 52 76  1  6
 53 77  1  0
  4 56  1  0
M  CHG  4  18  -1  22  -1  26  -1  30  -1
M  END


  Mrv1652305221921272D          

 53 58  0  0  0  0            999 V2000
   -3.4743   -8.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791  -12.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726  -10.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3881   -8.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501  -11.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0012   -9.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656  -10.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501  -12.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646  -11.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451  -10.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357  -13.1310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646  -13.1310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791  -11.8935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370  -11.3415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931  -10.6740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8081   -9.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781  -10.8617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726   -6.6294    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.7136   -6.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -3.4668    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6344   -2.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270   -6.0776    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7968   -4.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -4.0186    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5512   -4.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069   -7.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736   -9.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793   -5.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -3.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -4.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931   -6.7156    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -2.7994    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -5.4102    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -4.1048    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  2  0  0  0  0
 16 10  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23  3  2  0  0  0  0
 23 15  1  0  0  0  0
 24  4  2  0  0  0  0
 24 16  1  0  0  0  0
 25  3  1  0  0  0  0
 25 17  2  0  0  0  0
 26  4  1  0  0  0  0
 26 18  2  0  0  0  0
 27  5  2  0  0  0  0
 27  9  1  0  0  0  0
 28  6  2  0  0  0  0
 28 10  1  0  0  0  0
 29  5  1  0  0  0  0
 29 17  1  0  0  0  0
 29 19  1  0  0  0  0
 30  6  1  0  0  0  0
 30 18  1  0  0  0  0
 30 20  1  0  0  0  0
 31 11  1  0  0  0  0
 32 12  1  0  0  0  0
 33 13  1  0  0  0  0
 34 14  1  0  0  0  0
 43  1  1  0  0  0  0
 44  2  1  0  0  0  0
 45  7  1  0  0  0  0
 45 19  1  0  0  0  0
 46  8  1  0  0  0  0
 46 20  1  0  0  0  0
 50 35  1  0  0  0  0
 50 36  2  0  0  0  0
 50 43  1  0  0  0  0
 50 47  1  0  0  0  0
 51 37  1  0  0  0  0
 51 38  2  0  0  0  0
 51 44  1  0  0  0  0
 51 48  1  0  0  0  0
 52 39  1  0  0  0  0
 52 40  2  0  0  0  0
 52 47  1  0  0  0  0
 52 49  1  0  0  0  0
 53 41  1  0  0  0  0
 53 42  2  0  0  0  0
 53 48  1  0  0  0  0
 53 49  1  0  0  0  0
M  CHG  4  35  -1  37  -1  39  -1  41  -1
M  END
> <DATABASE_ID>
NP0087528

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1=C2N=CN(C3OC(COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OCC4OC(C(O)C4O)N4C=NC5=C(N)N=CN=C45)C(O)C3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)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)(H2,21,23,25)(H2,22,24,26)/p-4

> <INCHI_KEY>
YOAHKNVSNCMZGQ-UHFFFAOYSA-J

> <FORMULA>
C20H24N10O19P4

> <MOLECULAR_WEIGHT>
832.3552

> <EXACT_MASS>
832.016964684

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
66.5305885321619

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-9.537069301563317

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.7242334852204264

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5901971354010653

> <JCHEM_PKA_STRONGEST_BASIC>
4.280079043411482

> <JCHEM_POLAR_SURFACE_AREA>
445.28999999999996

> <JCHEM_REFRACTIVITY>
161.61699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.72e+00 g/l

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0      -6.485 -14.973   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.061  -2.789   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.934 -23.741   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.749 -19.764   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.324 -16.504   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.185  -1.884   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.267 -22.201   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.469 -17.535   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.650  -2.359   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.842 -18.941   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.555  -1.114   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.267 -23.741   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.601 -21.431   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.311 -18.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -1.933 -24.511   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       4.924   5.923   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      -4.601 -24.511   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       6.258   3.613   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      -5.934 -22.201   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      -2.122 -21.171   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      -4.280 -19.925   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0      -8.975 -17.214   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.126  -3.824   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -7.612 -20.275   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.095  -1.114   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -3.869 -12.375   0.000  0.00  0.00           O-1
HETATM   36  O   UNK     0      -6.932 -12.697   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.241  -6.471   0.000  0.00  0.00           O-1
HETATM   38  O   UNK     0      -3.051  -3.980   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -3.410 -11.345   0.000  0.00  0.00           O-1
HETATM   40  O   UNK     0      -5.221  -8.853   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.699  -7.501   0.000  0.00  0.00           O-1
HETATM   42  O   UNK     0      -4.762  -7.823   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -5.239 -14.067   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -0.900  -4.320   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -4.991 -17.274   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.185  -0.344   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -5.561 -11.004   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -3.392  -6.131   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -3.070  -9.194   0.000  0.00  0.00           O+0
HETATM   50  P   UNK     0      -5.400 -12.536   0.000  0.00  0.00           P+0
HETATM   51  P   UNK     0      -2.146  -5.226   0.000  0.00  0.00           P+0
HETATM   52  P   UNK     0      -4.316 -10.099   0.000  0.00  0.00           P+0
HETATM   53  P   UNK     0      -3.231  -7.662   0.000  0.00  0.00           P+0
CONECT    1    7   43                                                       
CONECT    2    8   44                                                       
CONECT    3   23   25                                                       
CONECT    4   24   26                                                       
CONECT    5   27   29                                                       
CONECT    6   28   30                                                       
CONECT    7    1   11   45                                                  
CONECT    8    2   12   46                                                  
CONECT    9   15   17   27                                                  
CONECT   10   16   18   28                                                  
CONECT   11    7   13   31                                                  
CONECT   12    8   14   32                                                  
CONECT   13   11   19   33                                                  
CONECT   14   12   20   34                                                  
CONECT   15    9   21   23                                                  
CONECT   16   10   22   24                                                  
CONECT   17    9   25   29                                                  
CONECT   18   10   26   30                                                  
CONECT   19   13   29   45                                                  
CONECT   20   14   30   46                                                  
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23    3   15                                                       
CONECT   24    4   16                                                       
CONECT   25    3   17                                                       
CONECT   26    4   18                                                       
CONECT   27    5    9                                                       
CONECT   28    6   10                                                       
CONECT   29    5   17   19                                                  
CONECT   30    6   18   20                                                  
CONECT   31   11                                                            
CONECT   32   12                                                            
CONECT   33   13                                                            
CONECT   34   14                                                            
CONECT   35   50                                                            
CONECT   36   50                                                            
CONECT   37   51                                                            
CONECT   38   51                                                            
CONECT   39   52                                                            
CONECT   40   52                                                            
CONECT   41   53                                                            
CONECT   42   53                                                            
CONECT   43    1   50                                                       
CONECT   44    2   51                                                       
CONECT   45    7   19                                                       
CONECT   46    8   20                                                       
CONECT   47   50   52                                                       
CONECT   48   51   53                                                       
CONECT   49   52   53                                                       
CONECT   50   35   36   43   47                                             
CONECT   51   37   38   44   48                                             
CONECT   52   39   40   47   49                                             
CONECT   53   41   42   48   49                                             
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Value	Source
P1,P4-Bis(5'-adenosyl) tetraphosphoric acid	Generator
a(5')P4(5')a	HMDB
Adenosine(5')tetraphospho(5')adenosine	HMDB
Bis(5'-adenylyl) diphosphate	HMDB
P(1),P(4)-Bis(5'-adenosyl) tetraphosphate	HMDB
Diadenosine 5',5'''-P(1),P(4)--tetraphosphate	MeSH
Ap4a	MeSH
AppppA	MeSH
P(1), P(4)-Diadenosine-5'tetraphosphate	MeSH
Diadenosine tetraphosphate	MeSH
Bis(5'-adenosyl)tetraphosphate	MeSH

Chemical Formula

C₂₀H₂₄N₁₀O₁₉P₄

Average Mass

832.3552 Da

Monoisotopic Mass

832.01696 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

NC1=C2N=CN(C3OC(COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OCC4OC(C(O)C4O)N4C=NC5=C(N)N=CN=C45)C(O)C3O)C2=NC=N1

InChI Identifier

InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)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)(H2,21,23,25)(H2,22,24,26)/p-4

InChI Key

YOAHKNVSNCMZGQ-UHFFFAOYSA-J

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
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Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-1 position, and linked at position 3 to a phosphocholine.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

1-acyl-sn-glycero-3-phosphocholines

Alternative Parents

Substituents

1-acyl-sn-glycero-3-phosphocholine
Phosphocholine
Fatty acid ester
Dialkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Tetraalkylammonium salt
Quaternary ammonium salt
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Alcohol
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organic salt
Amine
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

1-O-acyl-sn-glycero-3-phosphocholine (CHEBI:86259 )
lysophosphatidylcholine 20:4 (CHEBI:86259 )

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	-0.49	ALOGPS
logP	-9.5	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.59	ChemAxon
pKa (Strongest Basic)	4.28	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	445.29 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	161.62 m³·mol⁻¹	ChemAxon
Polarizability	66.53 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023944

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477841

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for P1,P4-Bis(5'-adenosyl) tetraphosphate (NP0087528)

MOL for NP0087528 (P1,P4-Bis(5'-adenosyl) tetraphosphate)

3D MOL for NP0087528 (P1,P4-Bis(5'-adenosyl) tetraphosphate)

3D SDF for NP0087528 (P1,P4-Bis(5'-adenosyl) tetraphosphate)

3D-SDF for NP0087528 (P1,P4-Bis(5'-adenosyl) tetraphosphate)

PDB for NP0087528 (P1,P4-Bis(5'-adenosyl) tetraphosphate)

3D PDB for NP0087528 (P1,P4-Bis(5'-adenosyl) tetraphosphate)

SMILES for NP0087528 (P1,P4-Bis(5'-adenosyl) tetraphosphate)

INCHI for NP0087528 (P1,P4-Bis(5'-adenosyl) tetraphosphate)

Structure for NP0087528 (P1,P4-Bis(5'-adenosyl) tetraphosphate)

3D Structure for NP0087528 (P1,P4-Bis(5'-adenosyl) tetraphosphate)