MiMeDB: Showing metabocard for P(1),P(6)-bis(5'-adenosyl) hexaphosphate (MMDBc0056243)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:20:33 UTC

Update Date

2022-08-12 20:09:38 UTC

Metabolite ID

MMDBc0056243

Metabolite Identification

Common Name

P(1),P(6)-bis(5'-adenosyl) hexaphosphate

Description

Ap6A, also known as ap(6)a, 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. Based on a literature review very few articles have been published on Ap6A.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222202D          

 69 74  0  0  1  0            999 V2000
   -4.6367  -10.6318    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
   -4.3415  -15.3293    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
   -2.6350  -13.1986    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
   -4.5505  -11.4523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9125  -14.5043    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
   -5.1636  -12.0043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8280  -12.7580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9125  -15.3293    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
   -3.6270  -14.0918    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
   -4.0075  -12.6718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1981  -15.7418    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
   -3.6270  -15.7418    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
   -4.3415  -14.5043    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
   -2.2994  -13.9523    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
   -3.4555  -13.2849    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
   -5.9705  -11.8328    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
   -5.2405  -13.4725    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
   -3.2350   -9.2402    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.8760   -9.4126    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
   -2.9894   -8.6884    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.9592   -7.3536    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
   -2.0726   -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
   -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
   -3.9693  -10.1469    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
   -3.8360  -11.8648    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
   -4.1417   -8.5059    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
   -2.8069   -7.5361    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
   -2.9793   -5.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0555   -9.3264    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
   -3.4743   -8.0210    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
   -2.8931   -6.7156    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
   -5.3207  -11.1566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.8239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6827  -12.6455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -1.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3787  -13.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    0.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106  -12.4582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    0.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  8  2  1  1  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
 19 29  1  1  0  0  0
 30  6  1  0  0  0  0
 30 18  1  0  0  0  0
 20 30  1  1  0  0  0
 11 31  1  6  0  0  0
 12 32  1  6  0  0  0
 13 33  1  6  0  0  0
 14 34  1  6  0  0  0
 47  1  1  0  0  0  0
 48  2  1  0  0  0  0
 49  7  1  0  0  0  0
 49 19  1  0  0  0  0
 50  8  1  0  0  0  0
 50 20  1  0  0  0  0
 56 35  1  0  0  0  0
 56 36  2  0  0  0  0
 56 47  1  0  0  0  0
 56 51  1  0  0  0  0
 57 37  1  0  0  0  0
 57 38  2  0  0  0  0
 57 48  1  0  0  0  0
 57 52  1  0  0  0  0
 58 39  1  0  0  0  0
 58 40  2  0  0  0  0
 58 51  1  0  0  0  0
 58 53  1  0  0  0  0
 59 41  1  0  0  0  0
 59 42  2  0  0  0  0
 59 52  1  0  0  0  0
 59 54  1  0  0  0  0
 60 43  1  0  0  0  0
 60 44  2  0  0  0  0
 60 53  1  0  0  0  0
 60 55  1  0  0  0  0
 61 45  1  0  0  0  0
 61 46  2  0  0  0  0
 61 54  1  0  0  0  0
 61 55  1  0  0  0  0
  7 62  1  6  0  0  0
  8 63  1  6  0  0  0
 11 64  1  1  0  0  0
 12 65  1  1  0  0  0
 13 66  1  1  0  0  0
 14 67  1  1  0  0  0
 19 68  1  6  0  0  0
 20 69  1  6  0  0  0
M  CHG  6  35  -1  37  -1  39  -1  41  -1  43  -1  45  -1
M  END


  Mrv1652306172222202D          

 69 74  0  0  1  0            999 V2000
   -4.6367  -10.6318    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
   -4.3415  -15.3293    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
   -2.6350  -13.1986    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
   -4.5505  -11.4523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9125  -14.5043    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
   -5.1636  -12.0043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8280  -12.7580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9125  -15.3293    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
   -3.6270  -14.0918    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
   -4.0075  -12.6718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1981  -15.7418    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
   -3.6270  -15.7418    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
   -4.3415  -14.5043    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
   -2.2994  -13.9523    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
   -3.4555  -13.2849    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
   -5.9705  -11.8328    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
   -5.2405  -13.4725    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
   -3.2350   -9.2402    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.8760   -9.4126    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
   -2.9894   -8.6884    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.9592   -7.3536    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
   -2.0726   -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
   -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
   -3.9693  -10.1469    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
   -3.8360  -11.8648    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
   -4.1417   -8.5059    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
   -2.8069   -7.5361    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
   -2.9793   -5.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0555   -9.3264    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
   -3.4743   -8.0210    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
   -2.8931   -6.7156    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
   -5.3207  -11.1566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.8239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6827  -12.6455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -1.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3787  -13.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    0.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106  -12.4582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    0.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  8  2  1  1  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
 19 29  1  1  0  0  0
 30  6  1  0  0  0  0
 30 18  1  0  0  0  0
 20 30  1  1  0  0  0
 11 31  1  6  0  0  0
 12 32  1  6  0  0  0
 13 33  1  6  0  0  0
 14 34  1  6  0  0  0
 47  1  1  0  0  0  0
 48  2  1  0  0  0  0
 49  7  1  0  0  0  0
 49 19  1  0  0  0  0
 50  8  1  0  0  0  0
 50 20  1  0  0  0  0
 56 35  1  0  0  0  0
 56 36  2  0  0  0  0
 56 47  1  0  0  0  0
 56 51  1  0  0  0  0
 57 37  1  0  0  0  0
 57 38  2  0  0  0  0
 57 48  1  0  0  0  0
 57 52  1  0  0  0  0
 58 39  1  0  0  0  0
 58 40  2  0  0  0  0
 58 51  1  0  0  0  0
 58 53  1  0  0  0  0
 59 41  1  0  0  0  0
 59 42  2  0  0  0  0
 59 52  1  0  0  0  0
 59 54  1  0  0  0  0
 60 43  1  0  0  0  0
 60 44  2  0  0  0  0
 60 53  1  0  0  0  0
 60 55  1  0  0  0  0
 61 45  1  0  0  0  0
 61 46  2  0  0  0  0
 61 54  1  0  0  0  0
 61 55  1  0  0  0  0
  7 62  1  6  0  0  0
  8 63  1  6  0  0  0
 11 64  1  1  0  0  0
 12 65  1  1  0  0  0
 13 66  1  1  0  0  0
 14 67  1  1  0  0  0
 19 68  1  6  0  0  0
 20 69  1  6  0  0  0
M  CHG  6  35  -1  37  -1  39  -1  41  -1  43  -1  45  -1
M  END
> <DATABASE_ID>
MMDBc0056243

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@@]2([H])O[C@@]([H])(N3C=NC4=C(N)N=CN=C34)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

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

> <INCHI_KEY>
PZCFFCOJNXGTIM-XPWFQUROSA-H

> <FORMULA>
C20H24N10O25P6

> <MOLECULAR_WEIGHT>
990.303

> <EXACT_MASS>
989.93726978

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
72.65942040339182

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_LOGP>
-10.386561704248004

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
0.9371757493522344

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.280022436590567

> <JCHEM_PKA_STRONGEST_BASIC>
4.289919157570047

> <JCHEM_POLAR_SURFACE_AREA>
544.01

> <JCHEM_REFRACTIVITY>
181.11939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      -8.655 -19.846   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      -8.104 -28.615   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      -4.919 -24.637   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      -8.494 -21.378   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      -5.437 -27.075   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      -9.639 -22.408   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      -9.012 -23.815   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      -5.437 -28.615   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      -6.770 -26.305   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      -7.481 -23.654   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      -4.103 -29.385   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      -6.770 -29.385   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      -8.104 -27.075   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      -4.292 -26.044   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      -6.450 -24.798   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     -11.145 -22.088   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      -9.782 -25.149   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      -6.039 -17.248   0.000  0.00  0.00           O-1
HETATM   36  O   UNK     0      -9.102 -17.570   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      -5.580 -16.218   0.000  0.00  0.00           O-1
HETATM   40  O   UNK     0      -7.391 -13.727   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      -3.869 -12.375   0.000  0.00  0.00           O-1
HETATM   44  O   UNK     0      -6.932 -12.697   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -3.410 -11.345   0.000  0.00  0.00           O-1
HETATM   46  O   UNK     0      -5.221  -8.853   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -7.409 -18.941   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -0.900  -4.320   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -7.161 -22.148   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.185  -0.344   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -7.731 -15.878   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -3.392  -6.131   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -5.239 -14.067   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -3.070  -9.194   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -5.561 -11.004   0.000  0.00  0.00           O+0
HETATM   56  P   UNK     0      -7.570 -17.409   0.000  0.00  0.00           P+0
HETATM   57  P   UNK     0      -2.146  -5.226   0.000  0.00  0.00           P+0
HETATM   58  P   UNK     0      -6.485 -14.973   0.000  0.00  0.00           P+0
HETATM   59  P   UNK     0      -3.231  -7.662   0.000  0.00  0.00           P+0
HETATM   60  P   UNK     0      -5.400 -12.536   0.000  0.00  0.00           P+0
HETATM   61  P   UNK     0      -4.316 -10.099   0.000  0.00  0.00           P+0
HETATM   62  H   UNK     0      -9.932 -20.826   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.426  -3.405   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0     -10.608 -23.605   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.171  -2.600   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.174 -25.106   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.254   0.259   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.993 -23.255   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.561   1.221   0.000  0.00  0.00           H+0
CONECT    1    7   47                                                       
CONECT    2    8   48                                                       
CONECT    3   23   25                                                       
CONECT    4   24   26                                                       
CONECT    5   27   29                                                       
CONECT    6   28   30                                                       
CONECT    7    1   11   49   62                                             
CONECT    8    2   12   50   63                                             
CONECT    9   15   17   27                                                  
CONECT   10   16   18   28                                                  
CONECT   11    7   13   31   64                                             
CONECT   12    8   14   32   65                                             
CONECT   13   11   19   33   66                                             
CONECT   14   12   20   34   67                                             
CONECT   15    9   21   23                                                  
CONECT   16   10   22   24                                                  
CONECT   17    9   25   29                                                  
CONECT   18   10   26   30                                                  
CONECT   19   13   29   49   68                                             
CONECT   20   14   30   50   69                                             
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   56                                                            
CONECT   36   56                                                            
CONECT   37   57                                                            
CONECT   38   57                                                            
CONECT   39   58                                                            
CONECT   40   58                                                            
CONECT   41   59                                                            
CONECT   42   59                                                            
CONECT   43   60                                                            
CONECT   44   60                                                            
CONECT   45   61                                                            
CONECT   46   61                                                            
CONECT   47    1   56                                                       
CONECT   48    2   57                                                       
CONECT   49    7   19                                                       
CONECT   50    8   20                                                       
CONECT   51   56   58                                                       
CONECT   52   57   59                                                       
CONECT   53   58   60                                                       
CONECT   54   59   61                                                       
CONECT   55   60   61                                                       
CONECT   56   35   36   47   51                                             
CONECT   57   37   38   48   52                                             
CONECT   58   39   40   51   53                                             
CONECT   59   41   42   52   54                                             
CONECT   60   43   44   53   55                                             
CONECT   61   45   46   54   55                                             
CONECT   62    7                                                            
CONECT   63    8                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   13                                                            
CONECT   67   14                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  148    0
END

Synonyms

Value	Source
p(1),p(6)-Bis(5'-adenosyl) hexaphosphate	ChEBI
p(1),p(6)-Bis(5'-adenosyl)hexaphosphate	ChEBI
p(1),p(6)-Bis(5'-adenosyl) hexaphosphoric acid	Generator
p(1),p(6)-Bis(5'-adenosyl)hexaphosphoric acid	Generator
P1,P6-Di(adenosine-5')hexaphosphate	MeSH
Ap(6)a	MeSH
Diadenosine 5',5''''-P1,P6-hexaphosphate	MeSH
Diadenosine hexaphosphate	MeSH

Molecular Formula

C₂₀H₂₄N₁₀O₂₅P₆

Average Mass

990.303

Monoisotopic Mass

989.93726978

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]1(COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@@]2([H])O[C@@]([H])(N3C=NC4=C(N)N=CN=C34)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

InChI Identifier

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

InChI Key

PZCFFCOJNXGTIM-XPWFQUROSA-H

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
Imidazopyrimidine
Purine
Aminopyrimidine
N-substituted imidazole
Alkyl phosphate
Organic phosphoric acid derivative
Monosaccharide
Pyrimidine
Phosphoric acid ester
Imidolactam
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Secondary alcohol
Azacycle
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Amine
Organonitrogen compound
Alcohol
Organooxygen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Primary amine
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organophosphate oxoanion (CHEBI:63740 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-10	ChemAxon
pKa (Strongest Acidic)	0.28	ChemAxon
pKa (Strongest Basic)	4.29	ChemAxon
Physiological Charge	-6	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	544.01 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	181.12 m³·mol⁻¹	ChemAxon
Polarizability	72.66 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

Spectra

Not Available

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

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
Bacteria	Actinobacteria	1	Human
Bacteria	Deinococcus-thermus	1
Eukaryota/Fungi	Ascomycota	2

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26606398

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56928007

PDB ID

Not Available

ChEBI ID

63740

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for P(1),P(6)-bis(5'-adenosyl) hexaphosphate (MMDBc0056243)

MOL for #<Metabolite:0x00007fed14ee7a10>

3D MOL for #<Metabolite:0x00007fed14ee7a10>

3D SDF for #<Metabolite:0x00007fed14ee7a10>

3D-SDF for #<Metabolite:0x00007fed14ee7a10>

PDB for #<Metabolite:0x00007fed14ee7a10>

3D PDB for #<Metabolite:0x00007fed14ee7a10>

SMILES for #<Metabolite:0x00007fed14ee7a10>

INCHI for #<Metabolite:0x00007fed14ee7a10>

Structure for #<Metabolite:0x00007fed14ee7a10>

3D Structure for #<Metabolite:0x00007fed14ee7a10>