MiMeDB: Showing metabocard for Adenosine 5'-pentaphosphate (MMDBc0032099)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 02:02:15 UTC

Update Date

2024-10-15 16:49:22 UTC

Metabolite ID

MMDBc0032099

Metabolite Identification

Common Name

Adenosine 5'-pentaphosphate

Description

Adenosine 5'-pentaphosphate is a substrate for: Diphosphoinositol polyphosphate phosphohydrolase 3-alpha, and Diphosphoinositol polyphosphate phosphohydrolase 3-beta.

Structure

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


  Mrv0541 02231216252D          

 39 41  0  0  1  0            999 V2000
   -8.0591    2.3987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3054    2.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6380    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5518    3.3686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7448    3.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3323    2.8256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5118    2.7394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9598    3.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    3.0169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4916    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772    3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627    3.4294    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6502    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482    3.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663    3.4294    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0462    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807    3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952    3.4294    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.2077    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097    3.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241    3.4294    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.8116    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386    3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531    3.4294    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.3676    3.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923    2.1964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6792    1.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993    2.0249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4349    1.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8843    2.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7981    1.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4655    0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2192    1.2427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  6  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  1  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  6  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  6  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
  7 34  1  0  0  0  0
 34 35  1  1  0  0  0
  6 36  1  0  0  0  0
  3 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
  2 39  1  0  0  0  0
M  END

HMDB0059647
     RDKit          3D
Adenosine 5'-pentaphosphate
 57 59  0  0  0  0  0  0  0  0999 V2000
   -9.3535    2.2382   -1.8451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3773    2.0582   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3418    2.8019    0.2816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3961    2.5900    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4679    1.6307    1.0323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4483    0.8478   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4108    1.0652   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1853    0.1761   -1.9938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0968   -0.5658   -1.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6311   -0.1603   -0.4572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5214   -0.6349    0.3024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3490    0.0926    0.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576   -0.6395    0.7079 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9852   -0.3777    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731   -1.1511    0.8373 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050   -0.9406    0.2766 P   0  0  2  0  0  5  0  0  0  0  0  0
    2.0740   -2.2982   -0.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870   -0.2016    1.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748    0.0957   -1.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542    0.6650   -1.2328 P   0  0  1  0  0  5  0  0  0  0  0  0
    4.0256   -0.4773   -1.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354    1.8578   -2.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7644    1.3205    0.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3790    0.8676    0.3342 P   0  0  2  0  0  5  0  0  0  0  0  0
    5.9140    0.5530   -1.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4617   -0.5137    1.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3383    2.1043    0.9667 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9669    1.6574    0.7384 P   0  0  2  0  0  5  0  0  0  0  0  0
    8.8673    2.4790    1.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3628    1.9727   -0.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878    0.0424    1.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2282   -0.7643    0.1133 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.6156   -0.9602   -1.2624 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5645   -2.2861    0.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7097    0.0323   -0.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108   -2.0903    0.5606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8884   -2.7186    1.8027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0778   -2.0242   -0.1073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9293   -3.0141    0.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0827    1.5243   -1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3334    3.0763   -2.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3929    3.2166    2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6643   -1.3648   -2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6840   -0.6014    1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3652   -0.3057    1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014   -0.7870   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312    0.6797    0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700   -0.8079    2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122    2.6880   -2.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1911   -1.2942    0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0212    1.3427   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7287   -2.8093    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7253    0.8983    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900   -2.6443   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8461   -2.8183    2.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8860   -2.0449   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4858   -3.2782   -0.4747 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
 16 15  1  1
 16 17  2  0
 16 18  1  0
 16 19  1  0
 20 19  1  1
 20 21  2  0
 20 22  1  0
 20 23  1  0
 24 23  1  6
 24 25  2  0
 24 26  1  0
 24 27  1  0
 28 27  1  6
 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
 13 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
  7  2  1  0
 38 11  1  0
 10  6  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  9 43  1  0
 11 44  1  1
 13 45  1  1
 14 46  1  0
 14 47  1  0
 18 48  1  0
 22 49  1  0
 26 50  1  0
 30 51  1  0
 34 52  1  0
 35 53  1  0
 36 54  1  6
 37 55  1  0
 38 56  1  6
 39 57  1  0
M  END


  Mrv0541 02231216252D          

 39 41  0  0  1  0            999 V2000
   -8.0591    2.3987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3054    2.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6380    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5518    3.3686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7448    3.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3323    2.8256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5118    2.7394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9598    3.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    3.0169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4916    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772    3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627    3.4294    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6502    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482    3.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663    3.4294    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0462    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807    3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952    3.4294    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.2077    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097    3.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241    3.4294    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.8116    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386    3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531    3.4294    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.3676    3.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923    2.1964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6792    1.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993    2.0249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4349    1.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8843    2.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7981    1.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4655    0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2192    1.2427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  6  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  1  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  6  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  6  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
  7 34  1  0  0  0  0
 34 35  1  1  0  0  0
  6 36  1  0  0  0  0
  3 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
  2 39  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032099

> <DATABASE_NAME>
MIME

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-36(21,22)32-38(25,26)34-39(27,28)33-37(23,24)31-35(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
WYJWVZZCMBUPSP-KQYNXXCUSA-N

> <FORMULA>
C10H18N5O19P5

> <MOLECULAR_WEIGHT>
667.1408

> <EXACT_MASS>
666.928405979

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
47.61047511582346

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
-8.19848031989204

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.1737481125150913

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4165114763639113

> <JCHEM_PKA_STRONGEST_BASIC>
4.997281373508824

> <JCHEM_POLAR_SURFACE_AREA>
372.18999999999994

> <JCHEM_REFRACTIVITY>
117.56009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adenosine-5'-pentaphosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059647
     RDKit          3D
Adenosine 5'-pentaphosphate
 57 59  0  0  0  0  0  0  0  0999 V2000
   -9.3535    2.2382   -1.8451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3773    2.0582   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3418    2.8019    0.2816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3961    2.5900    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4679    1.6307    1.0323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4483    0.8478   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4108    1.0652   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1853    0.1761   -1.9938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0968   -0.5658   -1.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6311   -0.1603   -0.4572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5214   -0.6349    0.3024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3490    0.0926    0.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576   -0.6395    0.7079 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9852   -0.3777    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731   -1.1511    0.8373 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050   -0.9406    0.2766 P   0  0  2  0  0  5  0  0  0  0  0  0
    2.0740   -2.2982   -0.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870   -0.2016    1.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748    0.0957   -1.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542    0.6650   -1.2328 P   0  0  1  0  0  5  0  0  0  0  0  0
    4.0256   -0.4773   -1.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354    1.8578   -2.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7644    1.3205    0.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3790    0.8676    0.3342 P   0  0  2  0  0  5  0  0  0  0  0  0
    5.9140    0.5530   -1.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4617   -0.5137    1.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3383    2.1043    0.9667 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9669    1.6574    0.7384 P   0  0  2  0  0  5  0  0  0  0  0  0
    8.8673    2.4790    1.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3628    1.9727   -0.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878    0.0424    1.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2282   -0.7643    0.1133 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.6156   -0.9602   -1.2624 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5645   -2.2861    0.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7097    0.0323   -0.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108   -2.0903    0.5606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8884   -2.7186    1.8027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0778   -2.0242   -0.1073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9293   -3.0141    0.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0827    1.5243   -1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3334    3.0763   -2.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3929    3.2166    2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6643   -1.3648   -2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6840   -0.6014    1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3652   -0.3057    1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014   -0.7870   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312    0.6797    0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700   -0.8079    2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122    2.6880   -2.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1911   -1.2942    0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0212    1.3427   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7287   -2.8093    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7253    0.8983    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900   -2.6443   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8461   -2.8183    2.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8860   -2.0449   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4858   -3.2782   -0.4747 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
 16 15  1  1
 16 17  2  0
 16 18  1  0
 16 19  1  0
 20 19  1  1
 20 21  2  0
 20 22  1  0
 20 23  1  0
 24 23  1  6
 24 25  2  0
 24 26  1  0
 24 27  1  0
 28 27  1  6
 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
 13 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
  7  2  1  0
 38 11  1  0
 10  6  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  9 43  1  0
 11 44  1  1
 13 45  1  1
 14 46  1  0
 14 47  1  0
 18 48  1  0
 22 49  1  0
 26 50  1  0
 30 51  1  0
 34 52  1  0
 35 53  1  0
 36 54  1  6
 37 55  1  0
 38 56  1  6
 39 57  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0     -15.044   4.478   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0     -13.637   3.851   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.391   4.756   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0     -12.230   6.288   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0     -10.724   6.608   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -9.954   5.274   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -8.422   5.114   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -7.392   6.258   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.985   5.632   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.651   6.402   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.317   5.632   0.000  0.00  0.00           O+0
HETATM   12  P   UNK     0      -1.984   6.402   0.000  0.00  0.00           P+0
HETATM   13  O   UNK     0      -1.214   5.068   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.754   7.735   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.650   7.172   0.000  0.00  0.00           O+0
HETATM   16  P   UNK     0       0.684   6.402   0.000  0.00  0.00           P+0
HETATM   17  O   UNK     0      -0.086   5.068   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.454   7.735   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.017   5.632   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0       3.351   6.402   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0       4.121   5.068   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.581   7.735   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.685   7.172   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0       6.018   6.402   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0       5.248   5.068   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.788   7.735   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       7.352   5.632   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0       8.686   6.402   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      10.020   7.172   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.456   5.068   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       7.916   7.735   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.146   4.100   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.001   3.070   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -7.652   3.780   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -8.278   2.373   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -10.984   4.130   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0     -10.823   2.598   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0     -12.069   1.693   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0     -13.476   2.320   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   39                                                  
CONECT    3    2    4   36                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   36                                                  
CONECT    7    6    8   34                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   32                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32    9   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32    7   35                                                  
CONECT   35   34                                                            
CONECT   36    6    3   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38    2                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

COMPND    HMDB0059647
HETATM    1  N1  UNL     1      -9.354   2.238  -1.845  1.00  0.00           N  
HETATM    2  C1  UNL     1      -8.377   2.058  -0.835  1.00  0.00           C  
HETATM    3  N2  UNL     1      -8.342   2.802   0.282  1.00  0.00           N  
HETATM    4  C2  UNL     1      -7.396   2.590   1.206  1.00  0.00           C  
HETATM    5  N3  UNL     1      -6.468   1.631   1.032  1.00  0.00           N  
HETATM    6  C3  UNL     1      -6.448   0.848  -0.069  1.00  0.00           C  
HETATM    7  C4  UNL     1      -7.411   1.065  -1.007  1.00  0.00           C  
HETATM    8  N4  UNL     1      -7.185   0.176  -1.994  1.00  0.00           N  
HETATM    9  C5  UNL     1      -6.097  -0.566  -1.646  1.00  0.00           C  
HETATM   10  N5  UNL     1      -5.631  -0.160  -0.457  1.00  0.00           N  
HETATM   11  C6  UNL     1      -4.521  -0.635   0.302  1.00  0.00           C  
HETATM   12  O1  UNL     1      -3.349   0.093   0.063  1.00  0.00           O  
HETATM   13  C7  UNL     1      -2.358  -0.640   0.708  1.00  0.00           C  
HETATM   14  C8  UNL     1      -0.985  -0.378   0.129  1.00  0.00           C  
HETATM   15  O2  UNL     1      -0.073  -1.151   0.837  1.00  0.00           O  
HETATM   16  P1  UNL     1       1.505  -0.941   0.277  1.00  0.00           P  
HETATM   17  O3  UNL     1       2.074  -2.298  -0.062  1.00  0.00           O  
HETATM   18  O4  UNL     1       2.387  -0.202   1.540  1.00  0.00           O  
HETATM   19  O5  UNL     1       1.575   0.096  -1.050  1.00  0.00           O  
HETATM   20  P2  UNL     1       3.154   0.665  -1.233  1.00  0.00           P  
HETATM   21  O6  UNL     1       4.026  -0.477  -1.734  1.00  0.00           O  
HETATM   22  O7  UNL     1       3.135   1.858  -2.434  1.00  0.00           O  
HETATM   23  O8  UNL     1       3.764   1.321   0.195  1.00  0.00           O  
HETATM   24  P3  UNL     1       5.379   0.868   0.334  1.00  0.00           P  
HETATM   25  O9  UNL     1       5.914   0.553  -1.049  1.00  0.00           O  
HETATM   26  O10 UNL     1       5.462  -0.514   1.297  1.00  0.00           O  
HETATM   27  O11 UNL     1       6.338   2.104   0.967  1.00  0.00           O  
HETATM   28  P4  UNL     1       7.967   1.657   0.738  1.00  0.00           P  
HETATM   29  O12 UNL     1       8.867   2.479   1.635  1.00  0.00           O  
HETATM   30  O13 UNL     1       8.363   1.973  -0.866  1.00  0.00           O  
HETATM   31  O14 UNL     1       8.188   0.042   1.143  1.00  0.00           O  
HETATM   32  P5  UNL     1       9.228  -0.764   0.113  1.00  0.00           P  
HETATM   33  O15 UNL     1       8.616  -0.960  -1.262  1.00  0.00           O  
HETATM   34  O16 UNL     1       9.565  -2.286   0.792  1.00  0.00           O  
HETATM   35  O17 UNL     1      10.710   0.032  -0.064  1.00  0.00           O  
HETATM   36  C9  UNL     1      -2.711  -2.090   0.561  1.00  0.00           C  
HETATM   37  O18 UNL     1      -2.888  -2.719   1.803  1.00  0.00           O  
HETATM   38  C10 UNL     1      -4.078  -2.024  -0.107  1.00  0.00           C  
HETATM   39  O19 UNL     1      -4.929  -3.014   0.325  1.00  0.00           O  
HETATM   40  H1  UNL     1     -10.083   1.524  -1.978  1.00  0.00           H  
HETATM   41  H2  UNL     1      -9.333   3.076  -2.441  1.00  0.00           H  
HETATM   42  H3  UNL     1      -7.393   3.217   2.112  1.00  0.00           H  
HETATM   43  H4  UNL     1      -5.664  -1.365  -2.234  1.00  0.00           H  
HETATM   44  H5  UNL     1      -4.684  -0.601   1.398  1.00  0.00           H  
HETATM   45  H6  UNL     1      -2.365  -0.306   1.773  1.00  0.00           H  
HETATM   46  H7  UNL     1      -1.001  -0.787  -0.920  1.00  0.00           H  
HETATM   47  H8  UNL     1      -0.731   0.680   0.076  1.00  0.00           H  
HETATM   48  H9  UNL     1       2.370  -0.808   2.322  1.00  0.00           H  
HETATM   49  H10 UNL     1       2.812   2.688  -2.035  1.00  0.00           H  
HETATM   50  H11 UNL     1       5.191  -1.294   0.773  1.00  0.00           H  
HETATM   51  H12 UNL     1       9.021   1.343  -1.234  1.00  0.00           H  
HETATM   52  H13 UNL     1       8.729  -2.809   0.714  1.00  0.00           H  
HETATM   53  H14 UNL     1      10.725   0.898   0.397  1.00  0.00           H  
HETATM   54  H15 UNL     1      -1.990  -2.644  -0.084  1.00  0.00           H  
HETATM   55  H16 UNL     1      -3.846  -2.818   2.023  1.00  0.00           H  
HETATM   56  H17 UNL     1      -3.886  -2.045  -1.197  1.00  0.00           H  
HETATM   57  H18 UNL     1      -5.486  -3.278  -0.475  1.00  0.00           H  
CONECT    1    2   40   41
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   42
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   43
CONECT   10   11
CONECT   11   12   38   44
CONECT   12   13
CONECT   13   14   36   45
CONECT   14   15   46   47
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   48
CONECT   19   20
CONECT   20   21   21   22   23
CONECT   22   49
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   26   50
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   30   51
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   52
CONECT   35   53
CONECT   36   37   38   54
CONECT   37   55
CONECT   38   39   56
CONECT   39   57
END

HMDB0059647
     RDKit          3D
Adenosine 5'-pentaphosphate
 57 59  0  0  0  0  0  0  0  0999 V2000
   -9.3535    2.2382   -1.8451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3773    2.0582   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3418    2.8019    0.2816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3961    2.5900    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4679    1.6307    1.0323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4483    0.8478   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4108    1.0652   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1853    0.1761   -1.9938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0968   -0.5658   -1.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6311   -0.1603   -0.4572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5214   -0.6349    0.3024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3490    0.0926    0.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576   -0.6395    0.7079 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9852   -0.3777    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731   -1.1511    0.8373 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050   -0.9406    0.2766 P   0  0  2  0  0  5  0  0  0  0  0  0
    2.0740   -2.2982   -0.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870   -0.2016    1.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748    0.0957   -1.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542    0.6650   -1.2328 P   0  0  1  0  0  5  0  0  0  0  0  0
    4.0256   -0.4773   -1.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354    1.8578   -2.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7644    1.3205    0.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3790    0.8676    0.3342 P   0  0  2  0  0  5  0  0  0  0  0  0
    5.9140    0.5530   -1.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4617   -0.5137    1.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3383    2.1043    0.9667 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9669    1.6574    0.7384 P   0  0  2  0  0  5  0  0  0  0  0  0
    8.8673    2.4790    1.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3628    1.9727   -0.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878    0.0424    1.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2282   -0.7643    0.1133 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.6156   -0.9602   -1.2624 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5645   -2.2861    0.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7097    0.0323   -0.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108   -2.0903    0.5606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8884   -2.7186    1.8027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0778   -2.0242   -0.1073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9293   -3.0141    0.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0827    1.5243   -1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3334    3.0763   -2.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3929    3.2166    2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6643   -1.3648   -2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6840   -0.6014    1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3652   -0.3057    1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014   -0.7870   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312    0.6797    0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700   -0.8079    2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122    2.6880   -2.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1911   -1.2942    0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0212    1.3427   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7287   -2.8093    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7253    0.8983    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900   -2.6443   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8461   -2.8183    2.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8860   -2.0449   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4858   -3.2782   -0.4747 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
 16 15  1  1
 16 17  2  0
 16 18  1  0
 16 19  1  0
 20 19  1  1
 20 21  2  0
 20 22  1  0
 20 23  1  0
 24 23  1  6
 24 25  2  0
 24 26  1  0
 24 27  1  0
 28 27  1  6
 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
 13 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
  7  2  1  0
 38 11  1  0
 10  6  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  9 43  1  0
 11 44  1  1
 13 45  1  1
 14 46  1  0
 14 47  1  0
 18 48  1  0
 22 49  1  0
 26 50  1  0
 30 51  1  0
 34 52  1  0
 35 53  1  0
 36 54  1  6
 37 55  1  0
 38 56  1  6
 39 57  1  0
M  END

Synonyms

Value	Source
5'-O-[(S)-Hydroxy{[(R)-hydroxy{[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]adenosine	ChEBI
5'-O-[Hydroxy({hydroxy[(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)oxy]phosphoryl}oxy)phosphoryl]adenosine	ChEBI
ADENOSINE-5'-pentaphosphATE	ChEBI
Pppppa	ChEBI
ADENOSINE-5'-pentaphosphoric acid	Generator
Adenosine 5'-pentaphosphoric acid	Generator
Adenosine 5'-(hexahydrogen pentaphosphoric acid)	HMDB
Adenosine 5'-pentaphosphate	ChEBI

Molecular Formula

C₁₀H₁₈N₅O₁₉P₅

Average Mass

667.1408

Monoisotopic Mass

666.928405979

IUPAC Name

[({[({[({[(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]phosphonic acid

Traditional Name

adenosine-5'-pentaphosphate

CAS Registry Number

Not Available

SMILES

NC1=C2N=CN([C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1

InChI Identifier

InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-36(21,22)32-38(25,26)34-39(27,28)33-37(23,24)31-35(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

InChI Key

WYJWVZZCMBUPSP-KQYNXXCUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside polyphosphates. These are purine ribobucleotides with polyphosphate (with 4 or more phosphate) group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside polyphosphates

Alternative Parents

Substituents

Purine ribonucleoside polyphosphate
Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Imidolactam
Alkyl phosphate
Pyrimidine
Azole
Tetrahydrofuran
Imidazole
Heteroaromatic compound
Secondary alcohol
1,2-diol
Organoheterocyclic compound
Azacycle
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Amine
Primary amine
Organic oxygen compound
Alcohol
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

adenosine 5'-phosphate (CHEBI:40096 )
nucleoside pentaphosphate (CHEBI:40096 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	5.58 g/L	ALOGPS
logP	0.44	ALOGPS
logP	-8.2	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	0.42	ChemAxon
pKa (Strongest Basic)	5	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	372.19 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	117.56 m³·mol⁻¹	ChemAxon
Polarizability	47.61 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-054t-2431922000-2036d2f3b552dc7a85b1	2017-09-20	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0911112000-c1b537247c28252d6856	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-26929988d73ec77b2d9c	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1900000000-2426047cff330cee488e	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0159-0601109000-2603df9b37801af04d83	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-3913000000-c70dc0bcb804798c8251	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9511000000-b78813f701ddff0e18a2	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000009000-5637d5da5bf791bb9030	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0109136000-083922c14d99f9681839	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a70-0963000000-15a780b96422f01cdc9f	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000009000-7ec76545d19b5b6512f6	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0200139000-6c4480c33d9fd80f0804	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0079-0951100000-6283b7af5a7dea30f2b6	2021-09-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0195542	Diphosphoinositol polyphosphate phosphohydrolase 3-alpha	Unknown	Q8NFP7	Homo sapiens
MMDBp0195543	Diphosphoinositol polyphosphate phosphohydrolase 3-beta	Unknown	Q96G61	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown
Eukaryota/Fungi	Ascomycota	1

Exposure Sources

Source Type	Activity	Data Source	Reference
Drugs	Antimicrobial	U.S. Environmental Protection Agency	CompTox
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0059647

DrugBank ID

DB02738

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

167906

KEGG Compound ID

C20198

BioCyc ID

CPD-11561

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

193491

PDB ID

5FA

ChEBI ID

40096

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Leslie NR, McLennan AG, Safrany ST: Cloning and characterisation of hAps1 and hAps2, human diadenosine polyphosphate-metabolising Nudix hydrolases. BMC Biochem. 2002 Jul 16;3:20. doi: 10.1186/1471-2091-3-20. [PubMed:12121577 ]

Showing metabocard for Adenosine 5'-pentaphosphate (MMDBc0032099)

MOL for #<Metabolite:0x00007fdb119c2d60>

3D MOL for #<Metabolite:0x00007fdb119c2d60>

3D SDF for #<Metabolite:0x00007fdb119c2d60>

3D-SDF for #<Metabolite:0x00007fdb119c2d60>

PDB for #<Metabolite:0x00007fdb119c2d60>

3D PDB for #<Metabolite:0x00007fdb119c2d60>

SMILES for #<Metabolite:0x00007fdb119c2d60>

INCHI for #<Metabolite:0x00007fdb119c2d60>

Structure for #<Metabolite:0x00007fdb119c2d60>

3D Structure for #<Metabolite:0x00007fdb119c2d60>