MiMeDB: Showing metabocard for 1D-myo-inositol 1,5-bis(diphosphate) 2,3,4,6-tetrakisphosphate (MMDBc0047896)

Plant

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:48:01 UTC

Update Date

2022-09-01 02:00:42 UTC

Metabolite ID

MMDBc0047896

Metabolite Identification

Common Name

1D-myo-inositol 1,5-bis(diphosphate) 2,3,4,6-tetrakisphosphate

Description

1D-myo-inositol 1,5-bis(diphosphate) 2,3,4,6-tetrakisphosphate, also known as 1,5-(PP)2-ip4, belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. 1D-myo-inositol 1,5-bis(diphosphate) 2,3,4,6-tetrakisphosphate is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on 1D-myo-inositol 1,5-bis(diphosphate) 2,3,4,6-tetrakisphosphate.

Structure

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


  Mrv1533007131514062D          

 50 50  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4454    0.1105    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2704    1.5395    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7605    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8414    2.5855    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0164    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5395   -2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  1 29  1  1  0  0  0
  2 30  1  6  0  0  0
  3 31  1  1  0  0  0
  4 32  1  6  0  0  0
  5 33  1  6  0  0  0
  6 34  1  1  0  0  0
 37  7  1  0  0  0  0
 37  8  1  0  0  0  0
 37  9  2  0  0  0  0
 37 29  1  0  0  0  0
 38 10  1  0  0  0  0
 38 11  1  0  0  0  0
 38 12  2  0  0  0  0
 38 30  1  0  0  0  0
 39 13  1  0  0  0  0
 39 14  1  0  0  0  0
 39 15  2  0  0  0  0
 39 31  1  0  0  0  0
 40 16  1  0  0  0  0
 40 17  1  0  0  0  0
 40 18  2  0  0  0  0
 40 32  1  0  0  0  0
 41 19  1  0  0  0  0
 41 20  1  0  0  0  0
 41 21  2  0  0  0  0
 41 35  1  0  0  0  0
 42 22  1  0  0  0  0
 42 23  1  0  0  0  0
 42 24  2  0  0  0  0
 42 36  1  0  0  0  0
 43 25  1  0  0  0  0
 43 26  2  0  0  0  0
 43 33  1  0  0  0  0
 43 35  1  0  0  0  0
 44 27  1  0  0  0  0
 44 28  2  0  0  0  0
 44 34  1  0  0  0  0
 44 36  1  0  0  0  0
  1 45  1  6  0  0  0
  2 46  1  1  0  0  0
  3 47  1  6  0  0  0
  4 48  1  1  0  0  0
  5 49  1  6  0  0  0
  6 50  1  6  0  0  0
M  CHG  8   7  -1   8  -1  10  -1  11  -1  13  -1  14  -1  16  -1  17  -1
M  CHG  5  19  -1  20  -1  22  -1  23  -1  25  -1
M  END

HMDB0304011
     RDKit          3D
1,5-bisdiphosphoinositol-1D-myo-inositol (2,3,4,6)tetrakisphosphate
 51 51  0  0  0  0  0  0  0  0999 V2000
   -2.3860   -3.0250   -3.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7136   -1.6107   -2.6401 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.3840   -1.3087   -2.8390 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.8739   -0.4947   -3.5679 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.3905   -1.4565   -0.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369   -0.9084   -0.7473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2462    0.3329    0.0827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5208    1.3653   -0.8343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0426    1.9979   -0.6953 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.8167    1.6375   -1.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0606    3.6841   -0.5848 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.9147    1.3725    0.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1837    2.4817    0.9141 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.5770    3.6392    1.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7432    3.1066   -0.5702 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.4505    1.7664    1.7360 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.0677    0.6385    0.9270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3322    0.4496    2.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002    1.7907    3.2238 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9851    1.9804    4.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904    3.1577    2.1919 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.5746    1.9423    4.3126 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.2116   -0.0369    0.5761 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9667    0.7435   -0.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    1.2246    0.3542 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.4766    0.1661    0.1303 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035    1.4905    2.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8935    2.6747   -0.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2951    2.4055   -1.2697 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.8106    3.7634   -1.7027 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4767    1.6016   -0.3488 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.9086    1.4800   -2.6263 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.0931   -1.3921   -0.0248 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5394   -1.4141   -1.3500 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833   -2.5162   -1.5929 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.9718   -1.8823   -2.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559   -3.0510   -0.0778 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.3081   -3.8514   -2.4873 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.3210   -1.9294   -0.0154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3087   -3.1694   -0.6048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -4.3278    0.5628 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.4683   -5.4913   -0.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942   -4.8785    1.2765 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.7320   -3.5952    1.7196 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.5981   -0.6805   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011    0.2327    0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076    1.7354    0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207   -0.1239    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9477    2.4156    2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137   -2.1410    0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141   -1.9919    1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 23 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 35 38  1  0
 33 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 41 44  1  0
 39  6  1  0
  6 45  1  6
  7 46  1  1
 17 47  1  1
 23 48  1  1
 27 49  1  0
 33 50  1  1
 39 51  1  1
M  CHG  8   3  -1   4  -1  11  -1  15  -1  16  -1  21  -1  22  -1  31  -1
M  CHG  5  32  -1  37  -1  38  -1  43  -1  44  -1
M  END


  Mrv1533007131514062D          

 50 50  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4454    0.1105    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2704    1.5395    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7605    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8414    2.5855    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0164    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5395   -2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  1 29  1  1  0  0  0
  2 30  1  6  0  0  0
  3 31  1  1  0  0  0
  4 32  1  6  0  0  0
  5 33  1  6  0  0  0
  6 34  1  1  0  0  0
 37  7  1  0  0  0  0
 37  8  1  0  0  0  0
 37  9  2  0  0  0  0
 37 29  1  0  0  0  0
 38 10  1  0  0  0  0
 38 11  1  0  0  0  0
 38 12  2  0  0  0  0
 38 30  1  0  0  0  0
 39 13  1  0  0  0  0
 39 14  1  0  0  0  0
 39 15  2  0  0  0  0
 39 31  1  0  0  0  0
 40 16  1  0  0  0  0
 40 17  1  0  0  0  0
 40 18  2  0  0  0  0
 40 32  1  0  0  0  0
 41 19  1  0  0  0  0
 41 20  1  0  0  0  0
 41 21  2  0  0  0  0
 41 35  1  0  0  0  0
 42 22  1  0  0  0  0
 42 23  1  0  0  0  0
 42 24  2  0  0  0  0
 42 36  1  0  0  0  0
 43 25  1  0  0  0  0
 43 26  2  0  0  0  0
 43 33  1  0  0  0  0
 43 35  1  0  0  0  0
 44 27  1  0  0  0  0
 44 28  2  0  0  0  0
 44 34  1  0  0  0  0
 44 36  1  0  0  0  0
  1 45  1  6  0  0  0
  2 46  1  1  0  0  0
  3 47  1  6  0  0  0
  4 48  1  1  0  0  0
  5 49  1  6  0  0  0
  6 50  1  6  0  0  0
M  CHG  8   7  -1   8  -1  10  -1  11  -1  13  -1  14  -1  16  -1  17  -1
M  CHG  5  19  -1  20  -1  22  -1  23  -1  25  -1
M  END
> <DATABASE_ID>
MMDBc0047896

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(OP([O-])([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@@]([H])(OP(O)(=O)OP([O-])([O-])=O)[C@]([H])(OP([O-])([O-])=O)[C@@]([H])(OP([O-])(=O)OP([O-])([O-])=O)[C@]1([H])OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3-,4-,5+,6-/m1/s1

> <INCHI_KEY>
HHQOOERQSFJGEP-SLWYWOEDSA-A

> <FORMULA>
C6H7O30P8

> <MOLECULAR_WEIGHT>
806.889

> <EXACT_MASS>
806.699441348

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
48.02248781963186

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1S,2R,3R,4R,5R,6R)-3-{[hydroxy(phosphonatooxy)phosphoryl]oxy}-2,4,5,6-tetrakis(phosphonatooxy)cyclohexyl phosphonato]oxy}phosphonate

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
-5.367002798

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-13

> <JCHEM_PKA>
0.5806796980129527

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.1431702000845556

> <JCHEM_POLAR_SURFACE_AREA>
530.4100000000001

> <JCHEM_REFRACTIVITY>
108.17609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,3R,4R,5R,6R)-3-{[hydroxy(phosphonatooxy)phosphoryl]oxy}-2,4,5,6-tetrakis(phosphonatooxy)cyclohexyl phosphonato]oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304011
     RDKit          3D
1,5-bisdiphosphoinositol-1D-myo-inositol (2,3,4,6)tetrakisphosphate
 51 51  0  0  0  0  0  0  0  0999 V2000
   -2.3860   -3.0250   -3.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7136   -1.6107   -2.6401 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.3840   -1.3087   -2.8390 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.8739   -0.4947   -3.5679 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.3905   -1.4565   -0.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369   -0.9084   -0.7473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2462    0.3329    0.0827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5208    1.3653   -0.8343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0426    1.9979   -0.6953 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.8167    1.6375   -1.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0606    3.6841   -0.5848 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.9147    1.3725    0.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1837    2.4817    0.9141 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.5770    3.6392    1.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7432    3.1066   -0.5702 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.4505    1.7664    1.7360 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.0677    0.6385    0.9270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3322    0.4496    2.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002    1.7907    3.2238 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9851    1.9804    4.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904    3.1577    2.1919 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.5746    1.9423    4.3126 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.2116   -0.0369    0.5761 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9667    0.7435   -0.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    1.2246    0.3542 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.4766    0.1661    0.1303 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035    1.4905    2.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8935    2.6747   -0.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2951    2.4055   -1.2697 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.8106    3.7634   -1.7027 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4767    1.6016   -0.3488 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.9086    1.4800   -2.6263 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.0931   -1.3921   -0.0248 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5394   -1.4141   -1.3500 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833   -2.5162   -1.5929 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.9718   -1.8823   -2.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559   -3.0510   -0.0778 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.3081   -3.8514   -2.4873 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.3210   -1.9294   -0.0154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3087   -3.1694   -0.6048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -4.3278    0.5628 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.4683   -5.4913   -0.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942   -4.8785    1.2765 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.7320   -3.5952    1.7196 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.5981   -0.6805   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011    0.2327    0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076    1.7354    0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207   -0.1239    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9477    2.4156    2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137   -2.1410    0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141   -1.9919    1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 23 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 35 38  1  0
 33 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 41 44  1  0
 39  6  1  0
  6 45  1  6
  7 46  1  1
 17 47  1  1
 23 48  1  1
 27 49  1  0
 33 50  1  1
 39 51  1  1
M  CHG  8   3  -1   4  -1  11  -1  15  -1  16  -1  21  -1  22  -1  31  -1
M  CHG  5  32  -1  37  -1  38  -1  43  -1  44  -1
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.565   0.206   0.000  0.00  0.00           O-1
HETATM    8  O   UNK     0       6.105   2.874   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.437   3.286   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0       1.897   5.954   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.461  -2.310   0.000  0.00  0.00           O-1
HETATM   14  O   UNK     0       5.541  -2.310   0.000  0.00  0.00           O-1
HETATM   15  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.897   1.334   0.000  0.00  0.00           O-1
HETATM   17  O   UNK     0      -3.437  -1.334   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O-1
HETATM   20  O   UNK     0      -3.437   4.826   0.000  0.00  0.00           O-1
HETATM   21  O   UNK     0      -1.897   7.494   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O-1
HETATM   23  O   UNK     0      -2.874  -5.390   0.000  0.00  0.00           O-1
HETATM   24  O   UNK     0       0.206  -5.390   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.874   3.850   0.000  0.00  0.00           O-1
HETATM   26  O   UNK     0       0.206   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.770  -1.746   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.770  -4.414   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   37  P   UNK     0       5.335   1.540   0.000  0.00  0.00           P+0
HETATM   38  P   UNK     0       2.667   4.620   0.000  0.00  0.00           P+0
HETATM   39  P   UNK     0       4.001  -2.310   0.000  0.00  0.00           P+0
HETATM   40  P   UNK     0      -2.667   0.000   0.000  0.00  0.00           P+0
HETATM   41  P   UNK     0      -2.667   6.160   0.000  0.00  0.00           P+0
HETATM   42  P   UNK     0      -1.334  -5.390   0.000  0.00  0.00           P+0
HETATM   43  P   UNK     0      -1.334   3.850   0.000  0.00  0.00           P+0
HETATM   44  P   UNK     0      -0.000  -3.080   0.000  0.00  0.00           P+0
HETATM   45  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.334   0.770   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.000  -1.540   0.000  0.00  0.00           H+0
CONECT    1    2    3   29   45                                             
CONECT    2    1    5   30   46                                             
CONECT    3    1    6   31   47                                             
CONECT    4    5    6   32   48                                             
CONECT    5    2    4   33   49                                             
CONECT    6    3    4   34   50                                             
CONECT    7   37                                                            
CONECT    8   37                                                            
CONECT    9   37                                                            
CONECT   10   38                                                            
CONECT   11   38                                                            
CONECT   12   38                                                            
CONECT   13   39                                                            
CONECT   14   39                                                            
CONECT   15   39                                                            
CONECT   16   40                                                            
CONECT   17   40                                                            
CONECT   18   40                                                            
CONECT   19   41                                                            
CONECT   20   41                                                            
CONECT   21   41                                                            
CONECT   22   42                                                            
CONECT   23   42                                                            
CONECT   24   42                                                            
CONECT   25   43                                                            
CONECT   26   43                                                            
CONECT   27   44                                                            
CONECT   28   44                                                            
CONECT   29    1   37                                                       
CONECT   30    2   38                                                       
CONECT   31    3   39                                                       
CONECT   32    4   40                                                       
CONECT   33    5   43                                                       
CONECT   34    6   44                                                       
CONECT   35   41   43                                                       
CONECT   36   42   44                                                       
CONECT   37    7    8    9   29                                             
CONECT   38   10   11   12   30                                             
CONECT   39   13   14   15   31                                             
CONECT   40   16   17   18   32                                             
CONECT   41   19   20   21   35                                             
CONECT   42   22   23   24   36                                             
CONECT   43   25   26   33   35                                             
CONECT   44   27   28   34   36                                             
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  100    0
END

COMPND    HMDB0304011
HETATM    1  O1  UNL     1      -2.386  -3.025  -3.095  1.00  0.00           O  
HETATM    2  P1  UNL     1      -2.714  -1.611  -2.640  1.00  0.00           P  
HETATM    3  O2  UNL     1      -4.384  -1.309  -2.839  1.00  0.00           O1-
HETATM    4  O3  UNL     1      -1.874  -0.495  -3.568  1.00  0.00           O1-
HETATM    5  O4  UNL     1      -2.390  -1.457  -0.988  1.00  0.00           O  
HETATM    6  C1  UNL     1      -1.137  -0.908  -0.747  1.00  0.00           C  
HETATM    7  C2  UNL     1      -1.246   0.333   0.083  1.00  0.00           C  
HETATM    8  O5  UNL     1      -1.521   1.365  -0.834  1.00  0.00           O  
HETATM    9  P2  UNL     1      -3.043   1.998  -0.695  1.00  0.00           P  
HETATM   10  O6  UNL     1      -3.817   1.637  -1.945  1.00  0.00           O  
HETATM   11  O7  UNL     1      -3.061   3.684  -0.585  1.00  0.00           O1-
HETATM   12  O8  UNL     1      -3.915   1.372   0.615  1.00  0.00           O  
HETATM   13  P3  UNL     1      -5.184   2.482   0.914  1.00  0.00           P  
HETATM   14  O9  UNL     1      -4.577   3.639   1.667  1.00  0.00           O  
HETATM   15  O10 UNL     1      -5.743   3.107  -0.570  1.00  0.00           O1-
HETATM   16  O11 UNL     1      -6.450   1.766   1.736  1.00  0.00           O1-
HETATM   17  C3  UNL     1      -0.068   0.639   0.927  1.00  0.00           C  
HETATM   18  O12 UNL     1      -0.332   0.450   2.290  1.00  0.00           O  
HETATM   19  P4  UNL     1      -0.300   1.791   3.224  1.00  0.00           P  
HETATM   20  O13 UNL     1       0.985   1.980   4.016  1.00  0.00           O  
HETATM   21  O14 UNL     1      -0.390   3.158   2.192  1.00  0.00           O1-
HETATM   22  O15 UNL     1      -1.575   1.942   4.313  1.00  0.00           O1-
HETATM   23  C4  UNL     1       1.212  -0.037   0.576  1.00  0.00           C  
HETATM   24  O16 UNL     1       1.967   0.743  -0.302  1.00  0.00           O  
HETATM   25  P5  UNL     1       3.434   1.225   0.354  1.00  0.00           P  
HETATM   26  O17 UNL     1       4.477   0.166   0.130  1.00  0.00           O  
HETATM   27  O18 UNL     1       3.303   1.490   2.018  1.00  0.00           O  
HETATM   28  O19 UNL     1       3.894   2.675  -0.364  1.00  0.00           O  
HETATM   29  P6  UNL     1       5.295   2.406  -1.270  1.00  0.00           P  
HETATM   30  O20 UNL     1       5.811   3.763  -1.703  1.00  0.00           O  
HETATM   31  O21 UNL     1       6.477   1.602  -0.349  1.00  0.00           O1-
HETATM   32  O22 UNL     1       4.909   1.480  -2.626  1.00  0.00           O1-
HETATM   33  C5  UNL     1       1.093  -1.392  -0.025  1.00  0.00           C  
HETATM   34  O23 UNL     1       1.539  -1.414  -1.350  1.00  0.00           O  
HETATM   35  P7  UNL     1       2.783  -2.516  -1.593  1.00  0.00           P  
HETATM   36  O24 UNL     1       3.972  -1.882  -2.297  1.00  0.00           O  
HETATM   37  O25 UNL     1       3.356  -3.051  -0.078  1.00  0.00           O1-
HETATM   38  O26 UNL     1       2.308  -3.851  -2.487  1.00  0.00           O1-
HETATM   39  C6  UNL     1      -0.321  -1.929  -0.015  1.00  0.00           C  
HETATM   40  O27 UNL     1      -0.309  -3.169  -0.605  1.00  0.00           O  
HETATM   41  P8  UNL     1      -0.748  -4.328   0.563  1.00  0.00           P  
HETATM   42  O28 UNL     1      -1.468  -5.491  -0.091  1.00  0.00           O  
HETATM   43  O29 UNL     1       0.694  -4.879   1.276  1.00  0.00           O1-
HETATM   44  O30 UNL     1      -1.732  -3.595   1.720  1.00  0.00           O1-
HETATM   45  H1  UNL     1      -0.598  -0.681  -1.699  1.00  0.00           H  
HETATM   46  H2  UNL     1      -2.201   0.233   0.678  1.00  0.00           H  
HETATM   47  H3  UNL     1       0.108   1.735   0.837  1.00  0.00           H  
HETATM   48  H4  UNL     1       1.821  -0.124   1.503  1.00  0.00           H  
HETATM   49  H5  UNL     1       2.948   2.416   2.139  1.00  0.00           H  
HETATM   50  H6  UNL     1       1.714  -2.141   0.514  1.00  0.00           H  
HETATM   51  H7  UNL     1      -0.614  -1.992   1.073  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    5    6
CONECT    6    7   39   45
CONECT    7    8   17   46
CONECT    8    9
CONECT    9   10   10   11   12
CONECT   12   13
CONECT   13   14   14   15   16
CONECT   17   18   23   47
CONECT   18   19
CONECT   19   20   20   21   22
CONECT   23   24   33   48
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27   49
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   33   34   39   50
CONECT   34   35
CONECT   35   36   36   37   38
CONECT   39   40   51
CONECT   40   41
CONECT   41   42   42   43   44
END

HMDB0304011
     RDKit          3D
1,5-bisdiphosphoinositol-1D-myo-inositol (2,3,4,6)tetrakisphosphate
 51 51  0  0  0  0  0  0  0  0999 V2000
   -2.3860   -3.0250   -3.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7136   -1.6107   -2.6401 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.3840   -1.3087   -2.8390 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.8739   -0.4947   -3.5679 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.3905   -1.4565   -0.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369   -0.9084   -0.7473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2462    0.3329    0.0827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5208    1.3653   -0.8343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0426    1.9979   -0.6953 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.8167    1.6375   -1.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0606    3.6841   -0.5848 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.9147    1.3725    0.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1837    2.4817    0.9141 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.5770    3.6392    1.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7432    3.1066   -0.5702 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.4505    1.7664    1.7360 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.0677    0.6385    0.9270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3322    0.4496    2.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002    1.7907    3.2238 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9851    1.9804    4.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904    3.1577    2.1919 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.5746    1.9423    4.3126 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.2116   -0.0369    0.5761 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9667    0.7435   -0.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    1.2246    0.3542 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.4766    0.1661    0.1303 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035    1.4905    2.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8935    2.6747   -0.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2951    2.4055   -1.2697 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.8106    3.7634   -1.7027 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4767    1.6016   -0.3488 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.9086    1.4800   -2.6263 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.0931   -1.3921   -0.0248 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5394   -1.4141   -1.3500 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833   -2.5162   -1.5929 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.9718   -1.8823   -2.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559   -3.0510   -0.0778 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.3081   -3.8514   -2.4873 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.3210   -1.9294   -0.0154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3087   -3.1694   -0.6048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -4.3278    0.5628 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.4683   -5.4913   -0.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942   -4.8785    1.2765 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.7320   -3.5952    1.7196 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.5981   -0.6805   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011    0.2327    0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076    1.7354    0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207   -0.1239    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9477    2.4156    2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137   -2.1410    0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141   -1.9919    1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 23 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 35 38  1  0
 33 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 41 44  1  0
 39  6  1  0
  6 45  1  6
  7 46  1  1
 17 47  1  1
 23 48  1  1
 27 49  1  0
 33 50  1  1
 39 51  1  1
M  CHG  8   3  -1   4  -1  11  -1  15  -1  16  -1  21  -1  22  -1  31  -1
M  CHG  5  32  -1  37  -1  38  -1  43  -1  44  -1
M  END

Synonyms

Value	Source
(1R,3S,4R,5S,6R)-2,4,5,6-Tetrakis(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphate)]	ChEBI
1,5-(PP)2-IP4	ChEBI
(1R,3S,4R,5S,6R)-2,4,5,6-Tetrakis(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphoric acid)]	Generator
1D-Myo-inositol 1,5-bis(diphosphoric acid) 2,3,4,6-tetrakisphosphoric acid	Generator
1,5-Bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphoric acid	Generator

Molecular Formula

C₆H₇O₃₀P₈

Average Mass

806.889

Monoisotopic Mass

806.699441348

IUPAC Name

{[(1S,2R,3R,4R,5R,6R)-3-{[hydroxy(phosphonatooxy)phosphoryl]oxy}-2,4,5,6-tetrakis(phosphonatooxy)cyclohexyl phosphonato]oxy}phosphonate

Traditional Name

[(1S,2R,3R,4R,5R,6R)-3-{[hydroxy(phosphonatooxy)phosphoryl]oxy}-2,4,5,6-tetrakis(phosphonatooxy)cyclohexyl phosphonato]oxyphosphonate

CAS Registry Number

Not Available

SMILES

[H][C@]1(OP([O-])([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@@]([H])(OP(O)(=O)OP([O-])([O-])=O)[C@]([H])(OP([O-])([O-])=O)[C@@]([H])(OP([O-])(=O)OP([O-])([O-])=O)[C@]1([H])OP([O-])([O-])=O

InChI Identifier

InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3-,4-,5+,6-/m1/s1

InChI Key

HHQOOERQSFJGEP-SLWYWOEDSA-A

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Inositol phosphates

Alternative Parents

Substituents

Inositol phosphate
Organic pyrophosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Organic oxide
Hydrocarbon derivative
Organic anion
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

inositol phosphate oxoanion (CHEBI:77983 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	28.4 g/L	ALOGPS
logP	1.07	ALOGPS
logP	-5.4	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	0.14	ChemAxon
Physiological Charge	-13	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	530.41 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	108.18 m³·mol⁻¹	ChemAxon
Polarizability	48.02 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated 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
Eukaryota/Fungi	Ascomycota	3	Human feces	Unknown

Exposure Sources

Food Exposures

Other Exposures

Source Type	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

HMDB0304011

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030194

KNApSAcK ID

Not Available

Chemspider ID

29368452

KEGG Compound ID

Not Available

BioCyc ID

CPD-11938

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

62923

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
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 1D-myo-inositol 1,5-bis(diphosphate) 2,3,4,6-tetrakisphosphate (MMDBc0047896)

MOL for #<Metabolite:0x00007f124079b1a8>

3D MOL for #<Metabolite:0x00007f124079b1a8>

3D SDF for #<Metabolite:0x00007f124079b1a8>

3D-SDF for #<Metabolite:0x00007f124079b1a8>

PDB for #<Metabolite:0x00007f124079b1a8>

3D PDB for #<Metabolite:0x00007f124079b1a8>

SMILES for #<Metabolite:0x00007f124079b1a8>

INCHI for #<Metabolite:0x00007f124079b1a8>

Structure for #<Metabolite:0x00007f124079b1a8>

3D Structure for #<Metabolite:0x00007f124079b1a8>