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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:01:39 UTC

Update Date

2021-09-16 15:29:10 UTC

HMDB ID

HMDB0012494

Secondary Accession Numbers

HMDB12494

Metabolite Identification

Common Name

1-Diphosinositol pentakisphosphate

Description

Diphosphoinositol pentakisphosphate, also known as 1-diphosinositol pentakisphosphoric acid or 1-PP-IP5, 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. Diphosphoinositol pentakisphosphate contains an inositol polyphosphate that contains a pyrophosphate bond. Diphosphoinositol pentakisphosphate (InsP7) is formed from inositol hexakisphosphate (InsP6) by a family of three inositol hexakisphosphate kinases (InsP6K) (PMID: 15533939 ). It is an intracellular signalling molecule that regulates many cellular processes including endocytosis, vesicle trafficking, apoptosis, and DNA repair (PMID: 15316027 ).

Structure

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


  Mrv1652309162005322D          

 40 40  0  0  0  0            999 V2000
   -0.7155    0.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7155   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0009   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7134   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7135    0.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0010    0.8251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0010   -1.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157   -2.0609    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037   -2.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -1.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277   -2.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268    1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2497    1.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124    2.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377    2.3629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -0.4123    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536   -1.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9657   -0.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    1.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    2.0591    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    2.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280    2.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246    0.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406    0.4088    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525    1.1235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -0.4185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657    0.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -0.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -1.6489    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -1.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407   -2.3637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317    1.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1481    2.0590    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7351    2.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8648    1.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5612    2.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  3  7  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  2 17  1  6  0  0  0
 13 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  2  0  0  0  0
  1 12  1  1  0  0  0
 12 13  1  0  0  0  0
 22 24  1  0  0  0  0
 22 23  2  0  0  0  0
 21 22  1  0  0  0  0
  6 21  1  6  0  0  0
 26 29  1  0  0  0  0
 26 28  1  0  0  0  0
 26 27  2  0  0  0  0
 25 26  1  0  0  0  0
  5 25  1  6  0  0  0
 31 34  1  0  0  0  0
 31 33  1  0  0  0  0
 31 32  2  0  0  0  0
 30 31  1  0  0  0  0
  4 30  1  6  0  0  0
 18 35  1  0  0  0  0
 37 40  1  0  0  0  0
 37 39  1  0  0  0  0
 37 38  2  0  0  0  0
 36 37  1  0  0  0  0
 22 36  1  0  0  0  0
M  END

HMDB0012494
     RDKit          3D
1-Diphosinositol pentakisphosphate
 59 59  0  0  0  0  0  0  0  0999 V2000
   -4.0569   -1.5455   -2.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974   -2.3776   -2.3682 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8158   -2.0635   -3.7073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1839   -4.0267   -2.3770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893   -2.0822   -0.9842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770   -0.7850   -0.9451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9963   -0.1307    0.2755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3554   -0.1731    0.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9034   -1.0441    1.6367 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.8075   -0.2007    2.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840   -1.5067    2.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6682   -2.4698    1.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406    1.2988    0.2887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0725    2.0736    1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8001    3.4483    0.5822 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.7879    3.9672    1.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6143    3.0923   -0.8611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6296    4.6542    0.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    1.1161    0.7008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0103    0.3564    1.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7676    1.1222    3.1471 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.7733    0.1452    3.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3955    1.4133    4.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265    2.5517    2.6740 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963    0.3346   -0.3284 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9367   -0.1111    0.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    0.5322   -0.2325 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.4174   -0.5657   -0.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    0.9706   -1.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243    1.8201    0.7028 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6140    1.7692    0.7166 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.1669    3.1625    0.9845 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386    0.7621    1.9784 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2331    1.1918   -0.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028   -0.8653   -0.8466 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6027   -1.1334   -2.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426   -2.6184   -2.2504 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.7266   -2.6657   -1.6845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426   -3.8617   -1.5465 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742   -2.9982   -3.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202   -2.8885   -3.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680   -4.2081   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992   -0.2481   -1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895   -0.6668    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413   -2.3503    3.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9775   -2.9760    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207    1.7169   -0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110    3.0072   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0826    5.4413   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026    2.0974    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047    0.8674    4.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520    2.7298    3.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875    1.0155   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4363    1.9335   -1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3711   -0.1243    1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5757    0.2717   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612   -1.7804   -0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949   -4.1601   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493   -2.2351   -4.4779 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
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 19 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 25 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  1  0
 35  6  1  0
  3 41  1  0
  4 42  1  0
  6 43  1  6
  7 44  1  1
 11 45  1  0
 12 46  1  0
 13 47  1  6
 17 48  1  0
 18 49  1  0
 19 50  1  1
 23 51  1  0
 24 52  1  0
 25 53  1  6
 29 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  1
 39 58  1  0
 40 59  1  0
M  END


  Mrv1652309162005322D          

 40 40  0  0  0  0            999 V2000
   -0.7155    0.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7155   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0009   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7134   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7135    0.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0010    0.8251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0010   -1.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157   -2.0609    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037   -2.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -1.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277   -2.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268    1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2497    1.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124    2.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377    2.3629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -0.4123    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536   -1.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9657   -0.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    1.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    2.0591    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    2.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280    2.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246    0.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406    0.4088    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525    1.1235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -0.4185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657    0.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -0.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -1.6489    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -1.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407   -2.3637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317    1.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1481    2.0590    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7351    2.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8648    1.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5612    2.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  3  7  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  2 17  1  6  0  0  0
 13 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  2  0  0  0  0
  1 12  1  1  0  0  0
 12 13  1  0  0  0  0
 22 24  1  0  0  0  0
 22 23  2  0  0  0  0
 21 22  1  0  0  0  0
  6 21  1  6  0  0  0
 26 29  1  0  0  0  0
 26 28  1  0  0  0  0
 26 27  2  0  0  0  0
 25 26  1  0  0  0  0
  5 25  1  6  0  0  0
 31 34  1  0  0  0  0
 31 33  1  0  0  0  0
 31 32  2  0  0  0  0
 30 31  1  0  0  0  0
  4 30  1  6  0  0  0
 18 35  1  0  0  0  0
 37 40  1  0  0  0  0
 37 39  1  0  0  0  0
 37 38  2  0  0  0  0
 36 37  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012494

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3+,4-,5-,6-/m1/s1

> <INCHI_KEY>
UPHPWXPNZIOZJL-UOTPTPDRSA-N

> <FORMULA>
C6H19O27P7

> <MOLECULAR_WEIGHT>
740.007

> <EXACT_MASS>
739.827704338

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
47.62296218622765

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
-4.945204319

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-12

> <JCHEM_PKA>
0.5803373082352428

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.14320359316774578

> <JCHEM_POLAR_SURFACE_AREA>
447.0900000000001

> <JCHEM_REFRACTIVITY>
111.88529999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-dpipk

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012494
     RDKit          3D
1-Diphosinositol pentakisphosphate
 59 59  0  0  0  0  0  0  0  0999 V2000
   -4.0569   -1.5455   -2.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974   -2.3776   -2.3682 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8158   -2.0635   -3.7073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1839   -4.0267   -2.3770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893   -2.0822   -0.9842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770   -0.7850   -0.9451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9963   -0.1307    0.2755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3554   -0.1731    0.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9034   -1.0441    1.6367 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.8075   -0.2007    2.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840   -1.5067    2.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6682   -2.4698    1.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406    1.2988    0.2887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0725    2.0736    1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8001    3.4483    0.5822 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.7879    3.9672    1.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6143    3.0923   -0.8611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6296    4.6542    0.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    1.1161    0.7008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0103    0.3564    1.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7676    1.1222    3.1471 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.7733    0.1452    3.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3955    1.4133    4.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265    2.5517    2.6740 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963    0.3346   -0.3284 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9367   -0.1111    0.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    0.5322   -0.2325 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.4174   -0.5657   -0.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    0.9706   -1.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243    1.8201    0.7028 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6140    1.7692    0.7166 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.1669    3.1625    0.9845 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386    0.7621    1.9784 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2331    1.1918   -0.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028   -0.8653   -0.8466 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6027   -1.1334   -2.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426   -2.6184   -2.2504 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.7266   -2.6657   -1.6845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426   -3.8617   -1.5465 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742   -2.9982   -3.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202   -2.8885   -3.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680   -4.2081   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992   -0.2481   -1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895   -0.6668    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413   -2.3503    3.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9775   -2.9760    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207    1.7169   -0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110    3.0072   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0826    5.4413   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026    2.0974    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047    0.8674    4.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520    2.7298    3.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875    1.0155   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4363    1.9335   -1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3711   -0.1243    1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5757    0.2717   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612   -1.7804   -0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949   -4.1601   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493   -2.2351   -4.4779 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
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 19 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 25 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  1  0
 35  6  1  0
  3 41  1  0
  4 42  1  0
  6 43  1  6
  7 44  1  1
 11 45  1  0
 12 46  1  0
 13 47  1  6
 17 48  1  0
 18 49  1  0
 19 50  1  1
 23 51  1  0
 24 52  1  0
 25 53  1  6
 29 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  1
 39 58  1  0
 40 59  1  0
M  END

HEADER    PROTEIN                                 16-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-SEP-20         0                                  
HETATM    1  C   UNK     0      -1.336   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.336  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.002  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.332  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.332   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.002  -3.078   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0      -1.336  -3.847   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      -0.567  -5.177   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.670  -3.078   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.105  -5.177   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.664   1.540   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0      -2.663   3.080   0.000  0.00  0.00           P+0
HETATM   14  O   UNK     0      -4.199   3.079   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.330   3.851   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -3.430   4.411   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      -4.000  -0.770   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      -4.767  -2.101   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -5.536  -0.768   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.003   3.072   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0       1.335   3.844   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0       0.564   5.177   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.106   5.177   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.659   1.535   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0       3.996   0.763   0.000  0.00  0.00           P+0
HETATM   27  O   UNK     0       4.765   2.097   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.997  -0.781   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.536   0.762   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.668  -1.534   0.000  0.00  0.00           O+0
HETATM   31  P   UNK     0       2.667  -3.078   0.000  0.00  0.00           P+0
HETATM   32  O   UNK     0       4.207  -3.077   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.330  -3.851   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.436  -4.412   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.672   3.072   0.000  0.00  0.00           O+0
HETATM   37  P   UNK     0       4.010   3.844   0.000  0.00  0.00           P+0
HETATM   38  O   UNK     0       3.239   5.177   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.348   3.072   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.781   5.177   0.000  0.00  0.00           O+0
CONECT    1    2    6   12                                                  
CONECT    2    1    3   17                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5   30                                                  
CONECT    5    4    6   25                                                  
CONECT    6    1    5   21                                                  
CONECT    7    8    3                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    1   13                                                       
CONECT   13   16   15   14   12                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17   18    2                                                       
CONECT   18   17   19   20   35                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   22    6                                                       
CONECT   22   24   23   21   36                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   26    5                                                       
CONECT   26   29   28   27   25                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
CONECT   30   31    4                                                       
CONECT   31   34   33   32   30                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
CONECT   35   18                                                            
CONECT   36   37   22                                                       
CONECT   37   40   39   38   36                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   80    0
END

COMPND    HMDB0012494
HETATM    1  O1  UNL     1      -4.057  -1.545  -2.399  1.00  0.00           O  
HETATM    2  P1  UNL     1      -2.797  -2.378  -2.368  1.00  0.00           P  
HETATM    3  O2  UNL     1      -1.816  -2.063  -3.707  1.00  0.00           O  
HETATM    4  O3  UNL     1      -3.184  -4.027  -2.377  1.00  0.00           O  
HETATM    5  O4  UNL     1      -1.889  -2.082  -0.984  1.00  0.00           O  
HETATM    6  C1  UNL     1      -1.377  -0.785  -0.945  1.00  0.00           C  
HETATM    7  C2  UNL     1      -1.996  -0.131   0.275  1.00  0.00           C  
HETATM    8  O5  UNL     1      -3.355  -0.173   0.271  1.00  0.00           O  
HETATM    9  P2  UNL     1      -3.903  -1.044   1.637  1.00  0.00           P  
HETATM   10  O6  UNL     1      -4.807  -0.201   2.495  1.00  0.00           O  
HETATM   11  O7  UNL     1      -2.584  -1.507   2.601  1.00  0.00           O  
HETATM   12  O8  UNL     1      -4.668  -2.470   1.128  1.00  0.00           O  
HETATM   13  C3  UNL     1      -1.441   1.299   0.289  1.00  0.00           C  
HETATM   14  O9  UNL     1      -2.072   2.074   1.232  1.00  0.00           O  
HETATM   15  P3  UNL     1      -2.800   3.448   0.582  1.00  0.00           P  
HETATM   16  O10 UNL     1      -3.788   3.967   1.597  1.00  0.00           O  
HETATM   17  O11 UNL     1      -3.614   3.092  -0.861  1.00  0.00           O  
HETATM   18  O12 UNL     1      -1.630   4.654   0.351  1.00  0.00           O  
HETATM   19  C4  UNL     1       0.006   1.116   0.701  1.00  0.00           C  
HETATM   20  O13 UNL     1       0.010   0.356   1.858  1.00  0.00           O  
HETATM   21  P4  UNL     1       0.768   1.122   3.147  1.00  0.00           P  
HETATM   22  O14 UNL     1       1.773   0.145   3.728  1.00  0.00           O  
HETATM   23  O15 UNL     1      -0.396   1.413   4.340  1.00  0.00           O  
HETATM   24  O16 UNL     1       1.527   2.552   2.674  1.00  0.00           O  
HETATM   25  C5  UNL     1       0.796   0.335  -0.328  1.00  0.00           C  
HETATM   26  O17 UNL     1       1.937  -0.111   0.383  1.00  0.00           O  
HETATM   27  P5  UNL     1       3.352   0.532  -0.232  1.00  0.00           P  
HETATM   28  O18 UNL     1       4.417  -0.566  -0.154  1.00  0.00           O  
HETATM   29  O19 UNL     1       3.205   0.971  -1.855  1.00  0.00           O  
HETATM   30  O20 UNL     1       3.924   1.820   0.703  1.00  0.00           O  
HETATM   31  P6  UNL     1       5.614   1.769   0.717  1.00  0.00           P  
HETATM   32  O21 UNL     1       6.167   3.162   0.984  1.00  0.00           O  
HETATM   33  O22 UNL     1       6.139   0.762   1.978  1.00  0.00           O  
HETATM   34  O23 UNL     1       6.233   1.192  -0.747  1.00  0.00           O  
HETATM   35  C6  UNL     1       0.103  -0.865  -0.847  1.00  0.00           C  
HETATM   36  O24 UNL     1       0.603  -1.133  -2.133  1.00  0.00           O  
HETATM   37  P7  UNL     1       1.343  -2.618  -2.250  1.00  0.00           P  
HETATM   38  O25 UNL     1       2.727  -2.666  -1.684  1.00  0.00           O  
HETATM   39  O26 UNL     1       0.443  -3.862  -1.547  1.00  0.00           O  
HETATM   40  O27 UNL     1       1.474  -2.998  -3.914  1.00  0.00           O  
HETATM   41  H1  UNL     1      -1.320  -2.889  -3.911  1.00  0.00           H  
HETATM   42  H2  UNL     1      -4.068  -4.208  -1.981  1.00  0.00           H  
HETATM   43  H3  UNL     1      -1.699  -0.248  -1.859  1.00  0.00           H  
HETATM   44  H4  UNL     1      -1.590  -0.667   1.156  1.00  0.00           H  
HETATM   45  H5  UNL     1      -2.741  -2.350   3.067  1.00  0.00           H  
HETATM   46  H6  UNL     1      -3.977  -2.976   0.615  1.00  0.00           H  
HETATM   47  H7  UNL     1      -1.521   1.717  -0.741  1.00  0.00           H  
HETATM   48  H8  UNL     1      -2.911   3.007  -1.557  1.00  0.00           H  
HETATM   49  H9  UNL     1      -2.083   5.441  -0.005  1.00  0.00           H  
HETATM   50  H10 UNL     1       0.503   2.097   0.826  1.00  0.00           H  
HETATM   51  H11 UNL     1      -1.205   0.867   4.212  1.00  0.00           H  
HETATM   52  H12 UNL     1       2.252   2.730   3.321  1.00  0.00           H  
HETATM   53  H13 UNL     1       1.188   1.015  -1.129  1.00  0.00           H  
HETATM   54  H14 UNL     1       3.436   1.933  -1.919  1.00  0.00           H  
HETATM   55  H15 UNL     1       6.371  -0.124   1.627  1.00  0.00           H  
HETATM   56  H16 UNL     1       6.576   0.272  -0.660  1.00  0.00           H  
HETATM   57  H17 UNL     1       0.361  -1.780  -0.236  1.00  0.00           H  
HETATM   58  H18 UNL     1       0.795  -4.160  -0.685  1.00  0.00           H  
HETATM   59  H19 UNL     1       1.249  -2.235  -4.478  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   41
CONECT    4   42
CONECT    5    6
CONECT    6    7   35   43
CONECT    7    8   13   44
CONECT    8    9
CONECT    9   10   10   11   12
CONECT   11   45
CONECT   12   46
CONECT   13   14   19   47
CONECT   14   15
CONECT   15   16   16   17   18
CONECT   17   48
CONECT   18   49
CONECT   19   20   25   50
CONECT   20   21
CONECT   21   22   22   23   24
CONECT   23   51
CONECT   24   52
CONECT   25   26   35   53
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29   54
CONECT   30   31
CONECT   31   32   32   33   34
CONECT   33   55
CONECT   34   56
CONECT   35   36   57
CONECT   36   37
CONECT   37   38   38   39   40
CONECT   39   58
CONECT   40   59
END

HMDB0012494
     RDKit          3D
1-Diphosinositol pentakisphosphate
 59 59  0  0  0  0  0  0  0  0999 V2000
   -4.0569   -1.5455   -2.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974   -2.3776   -2.3682 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8158   -2.0635   -3.7073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1839   -4.0267   -2.3770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893   -2.0822   -0.9842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770   -0.7850   -0.9451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9963   -0.1307    0.2755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3554   -0.1731    0.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9034   -1.0441    1.6367 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.8075   -0.2007    2.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840   -1.5067    2.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6682   -2.4698    1.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406    1.2988    0.2887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0725    2.0736    1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8001    3.4483    0.5822 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.7879    3.9672    1.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6143    3.0923   -0.8611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6296    4.6542    0.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    1.1161    0.7008 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0103    0.3564    1.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7676    1.1222    3.1471 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.7733    0.1452    3.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3955    1.4133    4.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265    2.5517    2.6740 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963    0.3346   -0.3284 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9367   -0.1111    0.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    0.5322   -0.2325 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.4174   -0.5657   -0.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    0.9706   -1.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243    1.8201    0.7028 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6140    1.7692    0.7166 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.1669    3.1625    0.9845 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386    0.7621    1.9784 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2331    1.1918   -0.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028   -0.8653   -0.8466 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6027   -1.1334   -2.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426   -2.6184   -2.2504 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.7266   -2.6657   -1.6845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426   -3.8617   -1.5465 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742   -2.9982   -3.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202   -2.8885   -3.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680   -4.2081   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992   -0.2481   -1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895   -0.6668    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413   -2.3503    3.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9775   -2.9760    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207    1.7169   -0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9110    3.0072   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0826    5.4413   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026    2.0974    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047    0.8674    4.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520    2.7298    3.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875    1.0155   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4363    1.9335   -1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3711   -0.1243    1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5757    0.2717   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612   -1.7804   -0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949   -4.1601   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493   -2.2351   -4.4779 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
  7 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 19 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 25 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 37 40  1  0
 35  6  1  0
  3 41  1  0
  4 42  1  0
  6 43  1  6
  7 44  1  1
 11 45  1  0
 12 46  1  0
 13 47  1  6
 17 48  1  0
 18 49  1  0
 19 50  1  1
 23 51  1  0
 24 52  1  0
 25 53  1  6
 29 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  1
 39 58  1  0
 40 59  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(1R,2R,3R,4R,5S,6R)-2,3,4,5,6-Pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate	ChEBI
1-Dpipk	ChEBI
1-PP-IP5	ChEBI
D-Myo-inositol, 2,3,4,5,6-pentakis(dihydrogen phosphate) 1-(trihydrogen diphosphate)	ChEBI
Diphospho-myo-inositol pentakisphosphate	ChEBI
Diphosphoinositol pentakisphosphate	ChEBI
PP-IP(5)	ChEBI
1D-Myo-inositol 1-diphosphate 2,3,4,5,6-pentakisphosphate	Kegg
(1R,2R,3R,4R,5S,6R)-2,3,4,5,6-Pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphoric acid	Generator
D-Myo-inositol, 2,3,4,5,6-pentakis(dihydrogen phosphoric acid) 1-(trihydrogen diphosphoric acid)	Generator
Diphospho-myo-inositol pentakisphosphoric acid	Generator
Diphosphoinositol pentakisphosphoric acid	Generator
1D-Myo-inositol 1-diphosphoric acid 2,3,4,5,6-pentakisphosphoric acid	Generator
1-Diphosinositol pentakisphosphoric acid	Generator
1-Diphospho-1D-myo-inositol 2,3,4,5,6-pentakisphosphoric acid	HMDB
1-O-Diphospho-D-myo-inositol pentakisphosphate	HMDB
IP7	HMDB
InsP7	HMDB
1-Diphosinositol pentakisphosphate	ChEBI

Chemical Formula

C₆H₁₉O₂₇P₇

Average Molecular Weight

740.007

Monoisotopic Molecular Weight

739.827704338

IUPAC Name

{[(1S,2R,3S,4R,5R,6S)-3-{[hydroxy(phosphonooxy)phosphoryl]oxy}-2,4,5,6-tetrakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid

Traditional Name

1-dpipk

CAS Registry Number

148077-18-3

SMILES

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

InChI Identifier

InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3+,4-,5-,6-/m1/s1

InChI Key

UPHPWXPNZIOZJL-UOTPTPDRSA-N

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
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

myo-inositol pentakisphosphate (CHEBI:62919 )
diphosphoinositol polyphosphate (CHEBI:62919 )

Ontology

Not Available

Endogenous (HMDB: HMDB0012494)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Inositol Phosphate Metabolism (PathBank: SMP0002394)

Role

Not Available

Physical Properties

State

Solid

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
Water Solubility	14 g/L	ALOGPS
logP	0.35	ALOGPS
logP	-4.9	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	0.14	ChemAxon
Physiological Charge	-12	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	447.09 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	111.89 m³·mol⁻¹	ChemAxon
Polarizability	47.62 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
DeepCCS	[M+H]+	196.862	30932474
DeepCCS	[M-H]-	194.065	30932474
DeepCCS	[M-2H]-	229.191	30932474
DeepCCS	[M+Na]+	204.145	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.96 minutes	32390414
Predicted by Siyang on May 30, 2022	12.5235 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.09 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	1026.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	434.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	397.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	4.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	262.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	143.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	405.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	309.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1688.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	696.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	67.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	691.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	231.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	649.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1828.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1111.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	1135.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Diphosinositol pentakisphosphate	OP(O)(=O)O[C@H]1[C@H](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]1OP(O)(O)=O	4613.5	Standard polar	33892256
1-Diphosinositol pentakisphosphate	OP(O)(=O)O[C@H]1[C@H](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]1OP(O)(O)=O	3622.2	Standard non polar	33892256
1-Diphosinositol pentakisphosphate	OP(O)(=O)O[C@H]1[C@H](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]1OP(O)(O)=O	5920.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Diphosinositol pentakisphosphate,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](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]1OP(=O)(O)O	4529.8	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](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]1OP(=O)(O)O	4805.5	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](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]1OP(=O)(O)O	8277.3	Standard polar	33892256
1-Diphosinositol pentakisphosphate,1TMS,isomer #2	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@@H]1OP(=O)(O)O	4528.5	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,1TMS,isomer #2	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@@H]1OP(=O)(O)O	4805.4	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,1TMS,isomer #2	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@@H]1OP(=O)(O)O	8277.3	Standard polar	33892256
1-Diphosinositol pentakisphosphate,1TMS,isomer #3	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)OP(=O)(O)O	4529.0	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,1TMS,isomer #3	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)OP(=O)(O)O	4805.6	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,1TMS,isomer #3	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)OP(=O)(O)O	8277.3	Standard polar	33892256
1-Diphosinositol pentakisphosphate,1TMS,isomer #4	C[Si](C)(C)OP(=O)(O[C@H]1[C@H](OP(=O)(O)O)[C@@H](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	4464.1	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,1TMS,isomer #4	C[Si](C)(C)OP(=O)(O[C@H]1[C@H](OP(=O)(O)O)[C@@H](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	4803.2	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,1TMS,isomer #4	C[Si](C)(C)OP(=O)(O[C@H]1[C@H](OP(=O)(O)O)[C@@H](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	8246.8	Standard polar	33892256
1-Diphosinositol pentakisphosphate,1TMS,isomer #5	C[Si](C)(C)OP(=O)(O)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4475.4	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,1TMS,isomer #5	C[Si](C)(C)OP(=O)(O)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4811.3	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,1TMS,isomer #5	C[Si](C)(C)OP(=O)(O)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	8254.8	Standard polar	33892256
1-Diphosinositol pentakisphosphate,1TMS,isomer #6	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4529.0	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,1TMS,isomer #6	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4805.6	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,1TMS,isomer #6	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	8277.3	Standard polar	33892256
1-Diphosinositol pentakisphosphate,1TMS,isomer #7	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)OP(=O)(O)O)[C@@H]1OP(=O)(O)O	4528.5	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,1TMS,isomer #7	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)OP(=O)(O)O)[C@@H]1OP(=O)(O)O	4805.4	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,1TMS,isomer #7	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)OP(=O)(O)O)[C@@H]1OP(=O)(O)O	8277.3	Standard polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #1	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](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]1OP(=O)(O)O)O[Si](C)(C)C	4448.1	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #1	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](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]1OP(=O)(O)O)O[Si](C)(C)C	4763.2	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #1	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](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]1OP(=O)(O)O)O[Si](C)(C)C	7825.1	Standard polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #10	C[Si](C)(C)OP(=O)(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[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4518.5	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #10	C[Si](C)(C)OP(=O)(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[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4766.5	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #10	C[Si](C)(C)OP(=O)(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[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	7854.2	Standard polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #11	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H]1OP(=O)(O)O	4466.9	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #11	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H]1OP(=O)(O)O	4771.8	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #11	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H]1OP(=O)(O)O	7824.9	Standard polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #12	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	4476.3	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #12	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	4781.4	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #12	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	7830.5	Standard polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #13	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@@H]1OP(=O)(O)O[Si](C)(C)C	4517.6	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #13	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@@H]1OP(=O)(O)O[Si](C)(C)C	4765.8	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #13	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@@H]1OP(=O)(O)O[Si](C)(C)C	7854.2	Standard polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #14	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)OP(=O)(O)O)O[Si](C)(C)C	4448.0	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #14	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)OP(=O)(O)O)O[Si](C)(C)C	4762.8	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #14	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)OP(=O)(O)O)O[Si](C)(C)C	7825.1	Standard polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #15	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)OP(=O)(O)O)[C@@H]1OP(=O)(O)O	4518.5	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #15	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)OP(=O)(O)O)[C@@H]1OP(=O)(O)O	4766.5	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #15	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)OP(=O)(O)O)[C@@H]1OP(=O)(O)O	7854.2	Standard polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #16	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1OP(=O)(O)OP(=O)(O)O	4517.7	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #16	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1OP(=O)(O)OP(=O)(O)O	4766.2	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #16	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1OP(=O)(O)OP(=O)(O)O	7854.2	Standard polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #17	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	4467.6	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #17	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	4771.1	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #17	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	7824.9	Standard polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #18	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	4476.9	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #18	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	4781.1	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #18	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	7830.5	Standard polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #19	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H]1OP(=O)(O)O	4466.9	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #19	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H]1OP(=O)(O)O	4771.8	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #19	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H]1OP(=O)(O)O	7824.9	Standard polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #2	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)OP(=O)(O)O)[C@@H]1OP(=O)(O)O	4518.1	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #2	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)OP(=O)(O)O)[C@@H]1OP(=O)(O)O	4766.3	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #2	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)OP(=O)(O)O)[C@@H]1OP(=O)(O)O	7854.1	Standard polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #20	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4467.6	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #20	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4771.1	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #20	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	7824.9	Standard polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #21	C[Si](C)(C)OP(=O)(O)OP(=O)(O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C	4435.7	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #21	C[Si](C)(C)OP(=O)(O)OP(=O)(O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C	4783.6	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #21	C[Si](C)(C)OP(=O)(O)OP(=O)(O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C	7784.1	Standard polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #22	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4408.8	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #22	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4774.8	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #22	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	7765.7	Standard polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #23	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	4476.3	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #23	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	4781.4	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #23	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	7830.5	Standard polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #24	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4476.9	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #24	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4781.1	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #24	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	7830.5	Standard polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #25	C[Si](C)(C)OP(=O)(O[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C	4448.0	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #25	C[Si](C)(C)OP(=O)(O[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C	4762.8	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #25	C[Si](C)(C)OP(=O)(O[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C	7825.1	Standard polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #26	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)OP(=O)(O)O)[C@@H]1OP(=O)(O)O[Si](C)(C)C	4517.6	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #26	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)OP(=O)(O)O)[C@@H]1OP(=O)(O)O[Si](C)(C)C	4765.8	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #26	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)OP(=O)(O)O)[C@@H]1OP(=O)(O)O[Si](C)(C)C	7854.2	Standard polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #27	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)OP(=O)(O)O)[C@@H]1OP(=O)(O)O)O[Si](C)(C)C	4447.1	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #27	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)OP(=O)(O)O)[C@@H]1OP(=O)(O)O)O[Si](C)(C)C	4763.1	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #27	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)OP(=O)(O)O)[C@@H]1OP(=O)(O)O)O[Si](C)(C)C	7825.1	Standard polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #3	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](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[Si](C)(C)C)[C@@H]1OP(=O)(O)O	4518.5	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #3	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](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[Si](C)(C)C)[C@@H]1OP(=O)(O)O	4766.6	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #3	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](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[Si](C)(C)C)[C@@H]1OP(=O)(O)O	7854.1	Standard polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4468.1	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4771.9	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	7824.9	Standard polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #5	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4477.3	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #5	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4781.4	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #5	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	7830.5	Standard polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](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[Si](C)(C)C)[C@H]1OP(=O)(O)O	4518.5	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](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[Si](C)(C)C)[C@H]1OP(=O)(O)O	4766.6	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](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[Si](C)(C)C)[C@H]1OP(=O)(O)O	7854.1	Standard polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #7	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](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]1OP(=O)(O)O[Si](C)(C)C	4518.1	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #7	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](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]1OP(=O)(O)O[Si](C)(C)C	4766.3	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #7	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](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]1OP(=O)(O)O[Si](C)(C)C	7854.1	Standard polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #8	C[Si](C)(C)OP(=O)(O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@@H]1OP(=O)(O)O)O[Si](C)(C)C	4447.1	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #8	C[Si](C)(C)OP(=O)(O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@@H]1OP(=O)(O)O)O[Si](C)(C)C	4763.1	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #8	C[Si](C)(C)OP(=O)(O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@@H]1OP(=O)(O)O)O[Si](C)(C)C	7825.1	Standard polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #9	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@@H]1OP(=O)(O)O	4517.1	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #9	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@@H]1OP(=O)(O)O	4766.9	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,2TMS,isomer #9	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@@H]1OP(=O)(O)O	7854.1	Standard polar	33892256
1-Diphosinositol pentakisphosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](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]1OP(=O)(O)O	4740.2	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](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]1OP(=O)(O)O	4882.0	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](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]1OP(=O)(O)O	8309.8	Standard polar	33892256
1-Diphosinositol pentakisphosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@@H]1OP(=O)(O)O	4738.9	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@@H]1OP(=O)(O)O	4882.0	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@@H]1OP(=O)(O)O	8309.8	Standard polar	33892256
1-Diphosinositol pentakisphosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)OP(=O)(O)O	4739.4	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)OP(=O)(O)O	4882.1	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)OP(=O)(O)O	8309.9	Standard polar	33892256
1-Diphosinositol pentakisphosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O[C@H]1[C@H](OP(=O)(O)O)[C@@H](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	4670.0	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O[C@H]1[C@H](OP(=O)(O)O)[C@@H](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	4892.4	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O[C@H]1[C@H](OP(=O)(O)O)[C@@H](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	8284.0	Standard polar	33892256
1-Diphosinositol pentakisphosphate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4682.8	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4903.2	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	8280.8	Standard polar	33892256
1-Diphosinositol pentakisphosphate,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4739.4	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	4882.1	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	8309.9	Standard polar	33892256
1-Diphosinositol pentakisphosphate,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)OP(=O)(O)O)[C@@H]1OP(=O)(O)O	4738.9	Semi standard non polar	33892256
1-Diphosinositol pentakisphosphate,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)OP(=O)(O)O)[C@@H]1OP(=O)(O)O	4882.0	Standard non polar	33892256
1-Diphosinositol pentakisphosphate,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)OP(=O)(O)O)[C@@H]1OP(=O)(O)O	8309.8	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-Diphosinositol pentakisphosphate 10V, Positive-QTOF	splash10-0006-0000000900-93209a4c8cd3c7e5e96b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Diphosinositol pentakisphosphate 20V, Positive-QTOF	splash10-03dl-0000009500-e5f85269addd70fd0c57	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Diphosinositol pentakisphosphate 40V, Positive-QTOF	splash10-01q9-0000950000-7df113ce88ed8658d548	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Diphosinositol pentakisphosphate 10V, Negative-QTOF	splash10-000i-0000000900-4db44a159198f14597ed	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Diphosinositol pentakisphosphate 20V, Negative-QTOF	splash10-00bi-5000001900-ae421193acbffe665198	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Diphosinositol pentakisphosphate 40V, Negative-QTOF	splash10-004i-9100013000-12bcf1f710fd737c956b	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB029100

KNApSAcK ID

Not Available

Chemspider ID

26333208

KEGG Compound ID

C11174

BioCyc ID

CPD-11700

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

62919

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

Pesesse X, Choi K, Zhang T, Shears SB: Signaling by higher inositol polyphosphates. Synthesis of bisdiphosphoinositol tetrakisphosphate ("InsP8") is selectively activated by hyperosmotic stress. J Biol Chem. 2004 Oct 15;279(42):43378-81. Epub 2004 Aug 16. [PubMed:15316027 ]
Nagata E, Luo HR, Saiardi A, Bae BI, Suzuki N, Snyder SH: Inositol hexakisphosphate kinase-2, a physiologic mediator of cell death. J Biol Chem. 2005 Jan 14;280(2):1634-40. Epub 2004 Nov 8. [PubMed:15533939 ]

Showing metabocard for 1-Diphosinositol pentakisphosphate (HMDB0012494)

MOL for HMDB0012494 (1-Diphosinositol pentakisphosphate)

3D MOL for HMDB0012494 (1-Diphosinositol pentakisphosphate)

3D SDF for HMDB0012494 (1-Diphosinositol pentakisphosphate)

3D-SDF for HMDB0012494 (1-Diphosinositol pentakisphosphate)

PDB for HMDB0012494 (1-Diphosinositol pentakisphosphate)

3D PDB for HMDB0012494 (1-Diphosinositol pentakisphosphate)

SMILES for HMDB0012494 (1-Diphosinositol pentakisphosphate)

INCHI for HMDB0012494 (1-Diphosinositol pentakisphosphate)

Structure for HMDB0012494 (1-Diphosinositol pentakisphosphate)

3D Structure for HMDB0012494 (1-Diphosinositol pentakisphosphate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra

NMR Spectra