MiMeDB: Showing metabocard for 5-Diphosphoinositol pentakisphosphate (MMDBc0032903)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:20:48 UTC

Update Date

2024-04-30 19:54:47 UTC

Metabolite ID

MMDBc0032903

Metabolite Identification

Common Name

5-Diphosphoinositol pentakisphosphate

Description

Diphosphoinositol pentakisphosphate (InsP7) contains an inositol polyphosphate that contains a pyrophosphate bond. InsP7 is formed from inositol hexakisphosphate (InsP6) by a family of three inositol hexakisphosphate kinases (InsP6K). (PMID: 15533939 ). It is an intracellular signaling 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


  Mrv1652309162005302D          

 40 40  0  0  0  0            999 V2000
   -0.7156    0.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7156   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0009   -0.8251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7135   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7136    0.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0010    0.8252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0010   -1.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158   -2.0611    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037   -2.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307   -1.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278   -2.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269    1.6501    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2499    1.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125    2.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378    2.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -0.4123    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538   -1.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659   -0.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    1.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    2.0593    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    2.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318    1.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281    2.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247    0.8226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    0.4088    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527    1.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -0.4185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    0.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -0.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6490    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -1.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126   -2.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   -2.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.8257    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687    0.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583    1.6508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6807    0.8263    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 25  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
 27 30  1  0  0  0  0
 27 29  1  0  0  0  0
 27 28  2  0  0  0  0
 26 27  1  0  0  0  0
  5 26  1  6  0  0  0
 32 35  1  0  0  0  0
 32 34  1  0  0  0  0
 32 33  2  0  0  0  0
 31 32  1  0  0  0  0
  4 31  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 18 36  1  0  0  0  0
M  END

HMDB0006229
     RDKit          3D
5-Diphosphoinositol pentakisphosphate
 59 59  0  0  0  0  0  0  0  0999 V2000
   -3.5038    0.0775    2.7073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9626    1.4182    2.2644 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1434    2.5800    2.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600    1.7058    3.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353    1.3972    0.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863    0.4520    0.3657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1042   -0.6336   -0.5620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4875   -0.1610   -1.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1346   -0.5067   -2.0612 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.2974   -1.5675   -3.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0080    0.8817   -2.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383   -1.1169   -0.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626   -1.6967   -0.5894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4984   -2.7270   -1.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575   -4.1251   -0.6462 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.4603   -4.1246    0.7962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505   -4.1282   -0.5174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077   -5.5466   -1.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -1.3198   -0.7227 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0751   -2.4245   -0.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379   -2.4204    0.9113 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.6431   -1.7341    2.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507   -4.0808    1.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333   -2.0355    0.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824   -0.0116   -0.1758 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7083    0.5402   -1.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072    1.1198   -0.4836 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.2155    2.6128   -0.7926 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849    0.9687    1.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935    0.3469   -1.2721 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7460    1.3120   -1.1899 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.6573    2.4562   -2.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1052    0.3832   -1.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8870    1.9077    0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052    1.0301   -0.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0751    2.0201    0.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    3.5694    0.0956 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.1195    3.6006   -1.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373    4.3171    0.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746    4.4970    0.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8226    3.4295    2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469    2.6022    3.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106   -0.0651    1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031   -1.0727   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4277    1.6560   -2.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6654   -0.6379   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168   -2.1348    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9939   -3.9402   -1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1690   -5.9959   -1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663   -1.2353   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233   -4.1206    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1857   -1.6242    1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680   -0.0177    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0975    0.8516    1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245   -0.5797   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3439    2.7648    0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554    1.4544   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    5.2950    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705    4.5371    1.7708 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  1
  7 44  1  1
 11 45  1  0
 12 46  1  0
 13 47  1  1
 17 48  1  0
 18 49  1  0
 19 50  1  6
 23 51  1  0
 24 52  1  0
 25 53  1  1
 29 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  6
 39 58  1  0
 40 59  1  0
M  END


  Mrv1652309162005302D          

 40 40  0  0  0  0            999 V2000
   -0.7156    0.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7156   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0009   -0.8251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7135   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7136    0.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0010    0.8252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0010   -1.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158   -2.0611    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037   -2.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307   -1.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278   -2.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269    1.6501    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2499    1.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125    2.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378    2.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -0.4123    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538   -1.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659   -0.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    1.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    2.0593    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    2.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318    1.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281    2.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247    0.8226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    0.4088    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527    1.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -0.4185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    0.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -0.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6490    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -1.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126   -2.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   -2.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.8257    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687    0.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583    1.6508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6807    0.8263    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 25  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
 27 30  1  0  0  0  0
 27 29  1  0  0  0  0
 27 28  2  0  0  0  0
 26 27  1  0  0  0  0
  5 26  1  6  0  0  0
 32 35  1  0  0  0  0
 32 34  1  0  0  0  0
 32 33  2  0  0  0  0
 31 32  1  0  0  0  0
  4 31  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032903

> <DATABASE_NAME>
MIME

> <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+

> <INCHI_KEY>
UPHPWXPNZIOZJL-KXXVROSKSA-N

> <FORMULA>
C6H19O27P7

> <MOLECULAR_WEIGHT>
740.0152

> <EXACT_MASS>
739.827700986

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
46.856533321342035

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,2r,3S,4R,5s,6S)-2-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3,4,5,6-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>
0.1432035931677449

> <JCHEM_POLAR_SURFACE_AREA>
447.09

> <JCHEM_REFRACTIVITY>
111.88529999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006229
     RDKit          3D
5-Diphosphoinositol pentakisphosphate
 59 59  0  0  0  0  0  0  0  0999 V2000
   -3.5038    0.0775    2.7073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9626    1.4182    2.2644 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1434    2.5800    2.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600    1.7058    3.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353    1.3972    0.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863    0.4520    0.3657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1042   -0.6336   -0.5620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4875   -0.1610   -1.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1346   -0.5067   -2.0612 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.2974   -1.5675   -3.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0080    0.8817   -2.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383   -1.1169   -0.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626   -1.6967   -0.5894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4984   -2.7270   -1.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575   -4.1251   -0.6462 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.4603   -4.1246    0.7962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505   -4.1282   -0.5174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077   -5.5466   -1.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -1.3198   -0.7227 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0751   -2.4245   -0.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379   -2.4204    0.9113 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.6431   -1.7341    2.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507   -4.0808    1.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333   -2.0355    0.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824   -0.0116   -0.1758 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7083    0.5402   -1.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072    1.1198   -0.4836 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.2155    2.6128   -0.7926 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849    0.9687    1.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935    0.3469   -1.2721 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7460    1.3120   -1.1899 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.6573    2.4562   -2.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1052    0.3832   -1.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8870    1.9077    0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052    1.0301   -0.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0751    2.0201    0.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    3.5694    0.0956 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.1195    3.6006   -1.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373    4.3171    0.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746    4.4970    0.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8226    3.4295    2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469    2.6022    3.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106   -0.0651    1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031   -1.0727   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4277    1.6560   -2.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6654   -0.6379   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168   -2.1348    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9939   -3.9402   -1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1690   -5.9959   -1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663   -1.2353   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233   -4.1206    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1857   -1.6242    1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680   -0.0177    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0975    0.8516    1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245   -0.5797   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3439    2.7648    0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554    1.4544   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    5.2950    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705    4.5371    1.7708 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  1
  7 44  1  1
 11 45  1  0
 12 46  1  0
 13 47  1  1
 17 48  1  0
 18 49  1  0
 19 50  1  6
 23 51  1  0
 24 52  1  0
 25 53  1  1
 29 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  6
 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      -2.671  -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      -2.664   3.080   0.000  0.00  0.00           P+0
HETATM   14  O   UNK     0      -4.200   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      -3.431   4.411   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.667  -1.541   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  -0.769   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.003   3.073   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       2.673   3.073   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.106   5.177   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.659   1.536   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0       3.996   0.763   0.000  0.00  0.00           P+0
HETATM   28  O   UNK     0       4.765   2.097   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.997  -0.781   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.536   0.762   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.668  -1.534   0.000  0.00  0.00           O+0
HETATM   32  P   UNK     0       2.667  -3.078   0.000  0.00  0.00           P+0
HETATM   33  O   UNK     0       4.207  -3.077   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.330  -3.851   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.436  -4.413   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   37  P   UNK     0      -5.335   1.541   0.000  0.00  0.00           P+0
HETATM   38  O   UNK     0      -6.102   0.210   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.335   3.081   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -6.871   1.542   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   31                                                  
CONECT    5    4    6   26                                                  
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   36                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   22    6                                                       
CONECT   22   25   24   23   21                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   27    5                                                       
CONECT   27   30   29   28   26                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31   32    4                                                       
CONECT   32   35   34   33   31                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36   37   18                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   80    0
END

COMPND    HMDB0006229
HETATM    1  O1  UNL     1      -3.504   0.078   2.707  1.00  0.00           O  
HETATM    2  P1  UNL     1      -2.963   1.418   2.264  1.00  0.00           P  
HETATM    3  O2  UNL     1      -4.143   2.580   2.573  1.00  0.00           O  
HETATM    4  O3  UNL     1      -1.560   1.706   3.156  1.00  0.00           O  
HETATM    5  O4  UNL     1      -2.535   1.397   0.628  1.00  0.00           O  
HETATM    6  C1  UNL     1      -1.586   0.452   0.366  1.00  0.00           C  
HETATM    7  C2  UNL     1      -2.104  -0.634  -0.562  1.00  0.00           C  
HETATM    8  O5  UNL     1      -2.487  -0.161  -1.801  1.00  0.00           O  
HETATM    9  P2  UNL     1      -4.135  -0.507  -2.061  1.00  0.00           P  
HETATM   10  O6  UNL     1      -4.297  -1.567  -3.109  1.00  0.00           O  
HETATM   11  O7  UNL     1      -5.008   0.882  -2.482  1.00  0.00           O  
HETATM   12  O8  UNL     1      -4.838  -1.117  -0.631  1.00  0.00           O  
HETATM   13  C3  UNL     1      -1.063  -1.697  -0.589  1.00  0.00           C  
HETATM   14  O9  UNL     1      -1.498  -2.727  -1.372  1.00  0.00           O  
HETATM   15  P3  UNL     1      -1.957  -4.125  -0.646  1.00  0.00           P  
HETATM   16  O10 UNL     1      -1.460  -4.125   0.796  1.00  0.00           O  
HETATM   17  O11 UNL     1      -3.651  -4.128  -0.517  1.00  0.00           O  
HETATM   18  O12 UNL     1      -1.508  -5.547  -1.343  1.00  0.00           O  
HETATM   19  C4  UNL     1       0.359  -1.320  -0.723  1.00  0.00           C  
HETATM   20  O13 UNL     1       1.075  -2.424  -0.293  1.00  0.00           O  
HETATM   21  P4  UNL     1       2.138  -2.420   0.911  1.00  0.00           P  
HETATM   22  O14 UNL     1       1.643  -1.734   2.212  1.00  0.00           O  
HETATM   23  O15 UNL     1       2.251  -4.081   1.444  1.00  0.00           O  
HETATM   24  O16 UNL     1       3.733  -2.035   0.600  1.00  0.00           O  
HETATM   25  C5  UNL     1       0.782  -0.012  -0.176  1.00  0.00           C  
HETATM   26  O17 UNL     1       1.708   0.540  -1.140  1.00  0.00           O  
HETATM   27  P5  UNL     1       3.107   1.120  -0.484  1.00  0.00           P  
HETATM   28  O18 UNL     1       3.215   2.613  -0.793  1.00  0.00           O  
HETATM   29  O19 UNL     1       3.185   0.969   1.192  1.00  0.00           O  
HETATM   30  O20 UNL     1       4.393   0.347  -1.272  1.00  0.00           O  
HETATM   31  P6  UNL     1       5.746   1.312  -1.190  1.00  0.00           P  
HETATM   32  O21 UNL     1       5.657   2.456  -2.190  1.00  0.00           O  
HETATM   33  O22 UNL     1       7.105   0.383  -1.588  1.00  0.00           O  
HETATM   34  O23 UNL     1       5.887   1.908   0.384  1.00  0.00           O  
HETATM   35  C6  UNL     1      -0.305   1.030  -0.187  1.00  0.00           C  
HETATM   36  O24 UNL     1       0.075   2.020   0.747  1.00  0.00           O  
HETATM   37  P7  UNL     1       0.013   3.569   0.096  1.00  0.00           P  
HETATM   38  O25 UNL     1       0.119   3.601  -1.388  1.00  0.00           O  
HETATM   39  O26 UNL     1      -1.437   4.317   0.611  1.00  0.00           O  
HETATM   40  O27 UNL     1       1.275   4.497   0.762  1.00  0.00           O  
HETATM   41  H1  UNL     1      -3.823   3.430   2.161  1.00  0.00           H  
HETATM   42  H2  UNL     1      -1.647   2.602   3.579  1.00  0.00           H  
HETATM   43  H3  UNL     1      -1.311  -0.065   1.302  1.00  0.00           H  
HETATM   44  H4  UNL     1      -3.003  -1.073  -0.041  1.00  0.00           H  
HETATM   45  H5  UNL     1      -4.428   1.656  -2.671  1.00  0.00           H  
HETATM   46  H6  UNL     1      -5.665  -0.638  -0.376  1.00  0.00           H  
HETATM   47  H7  UNL     1      -1.117  -2.135   0.473  1.00  0.00           H  
HETATM   48  H8  UNL     1      -3.994  -3.940  -1.442  1.00  0.00           H  
HETATM   49  H9  UNL     1      -2.169  -5.996  -1.927  1.00  0.00           H  
HETATM   50  H10 UNL     1       0.666  -1.235  -1.818  1.00  0.00           H  
HETATM   51  H11 UNL     1       2.923  -4.121   2.162  1.00  0.00           H  
HETATM   52  H12 UNL     1       4.186  -1.624   1.379  1.00  0.00           H  
HETATM   53  H13 UNL     1       1.268  -0.018   0.820  1.00  0.00           H  
HETATM   54  H14 UNL     1       4.097   0.852   1.467  1.00  0.00           H  
HETATM   55  H15 UNL     1       6.924  -0.580  -1.477  1.00  0.00           H  
HETATM   56  H16 UNL     1       6.344   2.765   0.421  1.00  0.00           H  
HETATM   57  H17 UNL     1      -0.455   1.454  -1.196  1.00  0.00           H  
HETATM   58  H18 UNL     1      -1.396   5.295   0.497  1.00  0.00           H  
HETATM   59  H19 UNL     1       1.171   4.537   1.771  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

HMDB0006229
     RDKit          3D
5-Diphosphoinositol pentakisphosphate
 59 59  0  0  0  0  0  0  0  0999 V2000
   -3.5038    0.0775    2.7073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9626    1.4182    2.2644 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1434    2.5800    2.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600    1.7058    3.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353    1.3972    0.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863    0.4520    0.3657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1042   -0.6336   -0.5620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4875   -0.1610   -1.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1346   -0.5067   -2.0612 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.2974   -1.5675   -3.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0080    0.8817   -2.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383   -1.1169   -0.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626   -1.6967   -0.5894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4984   -2.7270   -1.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575   -4.1251   -0.6462 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.4603   -4.1246    0.7962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505   -4.1282   -0.5174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077   -5.5466   -1.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -1.3198   -0.7227 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0751   -2.4245   -0.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379   -2.4204    0.9113 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.6431   -1.7341    2.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507   -4.0808    1.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333   -2.0355    0.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824   -0.0116   -0.1758 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7083    0.5402   -1.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072    1.1198   -0.4836 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.2155    2.6128   -0.7926 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849    0.9687    1.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935    0.3469   -1.2721 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7460    1.3120   -1.1899 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.6573    2.4562   -2.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1052    0.3832   -1.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8870    1.9077    0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052    1.0301   -0.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0751    2.0201    0.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    3.5694    0.0956 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.1195    3.6006   -1.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373    4.3171    0.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746    4.4970    0.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8226    3.4295    2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469    2.6022    3.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106   -0.0651    1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031   -1.0727   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4277    1.6560   -2.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6654   -0.6379   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168   -2.1348    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9939   -3.9402   -1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1690   -5.9959   -1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663   -1.2353   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233   -4.1206    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1857   -1.6242    1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680   -0.0177    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0975    0.8516    1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245   -0.5797   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3439    2.7648    0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554    1.4544   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    5.2950    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705    4.5371    1.7708 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  1
  7 44  1  1
 11 45  1  0
 12 46  1  0
 13 47  1  1
 17 48  1  0
 18 49  1  0
 19 50  1  6
 23 51  1  0
 24 52  1  0
 25 53  1  1
 29 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  6
 39 58  1  0
 40 59  1  0
M  END

Synonyms

Value	Source
(1R,2R,3S,4S,5R,6S)-2,3,4,5,6-Pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate	ChEBI
1D-Myo-inositol 5-diphosphate 1,2,3,4,6-pentakisphosphate	ChEBI
1D-Myo-inositol 5-diphosphate pentakisphosphate	ChEBI
5-PP-InsP5	ChEBI
(1R,2R,3S,4S,5R,6S)-2,3,4,5,6-Pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphoric acid	Generator
1D-Myo-inositol 5-diphosphoric acid 1,2,3,4,6-pentakisphosphoric acid	Generator
1D-Myo-inositol 5-diphosphoric acid pentakisphosphoric acid	Generator
5-Diphosphoinositol pentakisphosphoric acid	Generator
1,2,3,4,6-Pentakis-O-phosphono-1D-myo-inositol 5-(trihydrogen diphosphate)	HMDB
5-Diphospho-1D-myo-inositol 1,2,3,4,6-pentakisphosphate	HMDB
5-Diphospho-1D-myo-inositol pentakisphosphate	HMDB
5beta 5pp-IP5	HMDB
5beta-IP7	HMDB
Diphosphoinositol pentakisphosphate	HMDB
InsP7	HMDB
IP7	HMDB
PP-InsP5	HMDB
myo-Inositol 1,2,3,4,6-pentakis(dihydrogen phosphate) 5-(trihydrogen diphosphate)	HMDB

Molecular Formula

C₆H₁₉O₂₇P₇

Average Mass

740.0152

Monoisotopic Mass

739.827700986

IUPAC Name

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

Traditional Name

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

CAS Registry Number

149714-25-0

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+

InChI Key

UPHPWXPNZIOZJL-KXXVROSKSA-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:30164 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted 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	46.86 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-056v-3500129000-92e02f48f80539fd2ebb	2017-11-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ox-2200039500-ca3324ec34611cb741e8	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ox-1100019100-a4bf41f87596bb42e4aa	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dl-3200592000-718743d53ee9b1a54936	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002r-4100001900-58fc5d06ef574febc5fc	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-9300013300-99dcc5e94c530a9c5edd	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-7891e87bda74c3a75d76	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000000900-4db44a159198f14597ed	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00bi-5000001900-ae421193acbffe665198	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100013000-12bcf1f710fd737c956b	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000900-93209a4c8cd3c7e5e96b	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dl-0000009500-e5f85269addd70fd0c57	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01q9-0000950000-7df113ce88ed8658d548	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Nucleus

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0195543	Diphosphoinositol polyphosphate phosphohydrolase 3-beta	Unknown	Q96G61	Homo sapiens
MMDBp0195548	Diphosphoinositol polyphosphate phosphohydrolase 1	Unknown	O95989	Homo sapiens
MMDBp0195549	Diphosphoinositol polyphosphate phosphohydrolase 2	Unknown	Q9NZJ9	Homo sapiens
MMDBp0197013	Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 1	Unknown	Q6PFW1
MMDBp0197014	Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2	Unknown	O43314

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0001958	5-Diphosphoinositol pentakisphosphate	Myo-inositol hexakisphosphate	inositol hexakisphosphate kinase 1	VMH; KEGG	30371894
MMDBr0001959	5-Diphosphoinositol pentakisphosphate	Myo-inositol hexakisphosphate	inositol hexakisphosphate kinase 1	VMH; KEGG	30371894
MMDBr0010579	Myo-inositol hexakisphosphate	5-Diphosphoinositol pentakisphosphate	inositol hexakisphosphate kinase 1	VMH; KEGG	30371894
MMDBr0010580	5-Diphosphoinositol pentakisphosphate	Myo-inositol hexakisphosphate	diphosphoinositol pentakisphosphate kinase 1	VMH; KEGG	30371894

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0006229

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023849

KNApSAcK ID

Not Available

Chemspider ID

17216357

KEGG Compound ID

C11526

BioCyc ID

5-DIPHOSPHO-1D-MYO-INOSITOL-12346P

BiGG ID

2265069

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

I7P

ChEBI ID

30164

Food Biomarker Ontology

Not Available

References

Synthesis Reference

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. doi: 10.1074/jbc.C400286200. 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. doi: 10.1074/jbc.M409416200. Epub 2004 Nov 8. [PubMed:15533939 ]

Showing metabocard for 5-Diphosphoinositol pentakisphosphate (MMDBc0032903)

MOL for #<Metabolite:0x00007fdb12543f90>

3D MOL for #<Metabolite:0x00007fdb12543f90>

3D SDF for #<Metabolite:0x00007fdb12543f90>

3D-SDF for #<Metabolite:0x00007fdb12543f90>

PDB for #<Metabolite:0x00007fdb12543f90>

3D PDB for #<Metabolite:0x00007fdb12543f90>

SMILES for #<Metabolite:0x00007fdb12543f90>

INCHI for #<Metabolite:0x00007fdb12543f90>

Structure for #<Metabolite:0x00007fdb12543f90>

3D Structure for #<Metabolite:0x00007fdb12543f90>