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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 06:25:24 UTC

Update Date

2021-09-24 06:25:24 UTC

HMDB ID

HMDB0304011

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

1,5-bisdiphosphoinositol-1d-myo-inositol (2,3,4,6)tetrakisphosphate, also known as 1,5-(pp)2-ip4 or 1d-myo-inositol 1-diphosphate pentakisphosphate, is a member of the class of compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. 1,5-bisdiphosphoinositol-1d-myo-inositol (2,3,4,6)tetrakisphosphate is soluble (in water) and an extremely strong acidic compound (based on its pKa). 1,5-bisdiphosphoinositol-1d-myo-inositol (2,3,4,6)tetrakisphosphate can be found in a number of food items such as cauliflower, garden rhubarb, asparagus, and bayberry, which makes 1,5-bisdiphosphoinositol-1d-myo-inositol (2,3,4,6)tetrakisphosphate a potential biomarker for the consumption of these food products. 1,5-bisdiphosphoinositol-1d-myo-inositol (2,3,4,6)tetrakisphosphate may be a unique S.cerevisiae (yeast) metabolite.

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>
HMDB0304011

> <DATABASE_NAME>
hmdb

> <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

View in JSmol View Stereo Labels

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

Chemical Formula

C₆H₇O₃₀P₈

Average Molecular Weight

806.889

Monoisotopic Molecular Weight

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 )

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)
Peanut (FooDB: FOOD00016)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	206.163	32859911
AllCCS	[M+H-H2O]+	205.427	32859911
AllCCS	[M+Na]+	206.988	32859911
AllCCS	[M+NH4]+	206.809	32859911
AllCCS	[M-H]-	-1.813	32859911
AllCCS	[M+Na-2H]-	-3.236	32859911
AllCCS	[M+HCOO]-	-4.558	32859911
DeepCCS	[M+H]+	167.744	30932474
DeepCCS	[M-H]-	165.849	30932474
DeepCCS	[M-2H]-	199.789	30932474
DeepCCS	[M+Na]+	173.775	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,5-bisdiphosphoinositol-1D-myo-inositol (2,3,4,6)tetrakisphosphate,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O[C@H]1[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-])[O-])[C@H]1OP(=O)([O-])[O-])OP(=O)([O-])[O-]	3668.7	Semi standard non polar	33892256
1,5-bisdiphosphoinositol-1D-myo-inositol (2,3,4,6)tetrakisphosphate,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O[C@H]1[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-])[O-])[C@H]1OP(=O)([O-])[O-])OP(=O)([O-])[O-]	4218.8	Standard non polar	33892256
1,5-bisdiphosphoinositol-1D-myo-inositol (2,3,4,6)tetrakisphosphate,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O[C@H]1[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-])[O-])[C@H]1OP(=O)([O-])[O-])OP(=O)([O-])[O-]	5565.7	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-bisdiphosphoinositol-1D-myo-inositol (2,3,4,6)tetrakisphosphate 10V, Positive-QTOF	splash10-0a4i-0000000090-0d1b87d1d0ba76281c7b	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-bisdiphosphoinositol-1D-myo-inositol (2,3,4,6)tetrakisphosphate 20V, Positive-QTOF	splash10-0udi-0000001690-e6d1cfe0702d8492c49d	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-bisdiphosphoinositol-1D-myo-inositol (2,3,4,6)tetrakisphosphate 40V, Positive-QTOF	splash10-00ri-1300103910-dccfe8e1417bbc838534	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-bisdiphosphoinositol-1D-myo-inositol (2,3,4,6)tetrakisphosphate 10V, Negative-QTOF	splash10-0a4i-0000000090-435e1f9f216600c8d23a	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-bisdiphosphoinositol-1D-myo-inositol (2,3,4,6)tetrakisphosphate 20V, Negative-QTOF	splash10-0aor-2000101390-f798c56a23b58ae63888	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,5-bisdiphosphoinositol-1D-myo-inositol (2,3,4,6)tetrakisphosphate 40V, Negative-QTOF	splash10-0059-9300003200-cf9864cfce206464e9c3	2016-09-14	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

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

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 1,5-bisdiphosphoinositol-1D-myo-inositol (2,3,4,6)tetrakisphosphate (HMDB0304011)

MOL for HMDB0304011 (1,5-bisdiphosphoinositol-1D-myo-inositol (2,3,4,6)tetrakisphosphate)

3D MOL for HMDB0304011 (1,5-bisdiphosphoinositol-1D-myo-inositol (2,3,4,6)tetrakisphosphate)

3D SDF for HMDB0304011 (1,5-bisdiphosphoinositol-1D-myo-inositol (2,3,4,6)tetrakisphosphate)

3D-SDF for HMDB0304011 (1,5-bisdiphosphoinositol-1D-myo-inositol (2,3,4,6)tetrakisphosphate)

PDB for HMDB0304011 (1,5-bisdiphosphoinositol-1D-myo-inositol (2,3,4,6)tetrakisphosphate)

3D PDB for HMDB0304011 (1,5-bisdiphosphoinositol-1D-myo-inositol (2,3,4,6)tetrakisphosphate)

SMILES for HMDB0304011 (1,5-bisdiphosphoinositol-1D-myo-inositol (2,3,4,6)tetrakisphosphate)

INCHI for HMDB0304011 (1,5-bisdiphosphoinositol-1D-myo-inositol (2,3,4,6)tetrakisphosphate)

Structure for HMDB0304011 (1,5-bisdiphosphoinositol-1D-myo-inositol (2,3,4,6)tetrakisphosphate)

3D Structure for HMDB0304011 (1,5-bisdiphosphoinositol-1D-myo-inositol (2,3,4,6)tetrakisphosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra