MiMeDB: Showing metabocard for 5,6-Bis(diphospho)-1D-myo-inositol tetrakisphosphate (MMDBc0033013)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:31:08 UTC

Update Date

2022-08-31 21:55:37 UTC

MiMeDB ID

MMDBc0033013

Metabolite Identification

Common Name

5,6-Bis(diphospho)-1D-myo-inositol tetrakisphosphate

Description

Diphosphoinositol tetrakisphosphate (InsP(8)) contains energetic pyrophosphate groups and occurs throughout animal and plant kingdoms. These molecules are synthesized by a recently cloned family of inositol hexakisphosphate kinases (InsP(6)Ks). It is one of the most highly phosphorylated members of the inositol-based cell signaling family (PMID: 9822604 ). Bisdiphosphoinositol tetrakisphosphate 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


  Mrv1652306131918102D          

 44 44  0  0  0  0            999 V2000
10000.0062 9999.1648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7210 9998.7525    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10000.3080 9998.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.4368 9999.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.1321 9998.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.4348 9999.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.142610000.4143    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.729410001.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.8889 9999.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.553510001.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.426710001.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.426710002.4733    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10000.602710002.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.013810003.1871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5806 9999.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5783 9999.1624    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7554 9999.1611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2939 9998.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1667 9998.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.573310001.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 9998.279210000.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10000.005910002.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 9998.889310003.5964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10000.721210001.2261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.006710001.6385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.292210001.2261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.292210000.4010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.554510002.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 9998.260410003.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.103110002.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.437910003.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.146710002.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.853210002.4461    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10002.440810001.7361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.598110002.8804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.263310001.7361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
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 15 16  1  0  0  0  0
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 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 15  1  6  0  0  0
 30  6  1  6  0  0  0
 31 11  1  1  0  0  0
 32 25  1  6  0  0  0
 33 20  1  1  0  0  0
 29  1  1  6  0  0  0
 35 36  1  0  0  0  0
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 36 39  1  0  0  0  0
 26 35  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 12 40  1  0  0  0  0
M  END

HMDB0006230
     RDKit          3D
Bisdiphosphoinositol tetrakisphosphate
 64 64  0  0  0  0  0  0  0  0999 V2000
   -3.9084   -0.6768   -2.8945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6506   -1.9415   -2.1101 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1498   -3.2424   -3.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5043   -1.9587   -0.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9890   -2.0891   -1.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5160   -1.3099   -0.8469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5083   -0.3143   -1.4222 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9324    0.2485   -2.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106   -0.1167   -3.8722 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.6973   -0.2980   -5.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206    1.1388   -4.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862   -1.5238   -3.5872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    0.6972   -0.3226 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2807    1.8615   -0.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783    3.1302   -0.4051 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9689    4.0086   -1.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    2.5219    0.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1932    4.1153    0.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381    5.3697    1.0356 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8266    5.6943   -0.3785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733    6.7153    1.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6576    4.7418    1.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435   -0.0155    0.7432 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9380    0.8096    1.7661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    0.7693    1.9861 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.9311    1.4139    3.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542   -0.8416    2.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395    1.6138    0.7375 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198    1.4198    0.7295 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.5267    1.3069    2.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7186    2.7820    0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4340   -0.0021   -0.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4113   -1.0783    1.3079 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1170   -1.6813    2.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045   -1.3473    3.7372 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.0375   -2.3347    3.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0373   -1.3340    5.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115    0.1993    3.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530   -2.0863    0.2121 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4431   -2.4901   -0.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   -4.1429   -0.2519 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.9950   -4.4635    0.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772   -4.7685   -1.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5895   -4.8239    0.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4247   -3.4272   -3.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4444   -1.1056   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896   -0.7026   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182   -0.8756   -1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965    1.3297   -5.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712   -1.9502   -4.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603    0.8890    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313    2.2210   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272    7.5097    1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3948    4.4753    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302   -0.5250    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766   -1.0926    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7284    2.6905   -0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2184    0.1035   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543   -0.5322    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221   -2.1617    5.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749    0.8875    4.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3338   -2.8937    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2514   -5.6454   -1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260   -4.8708    1.6053 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
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 13 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 23 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 35 38  1  0
 33 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 41 44  1  0
 39  6  1  0
  3 45  1  0
  4 46  1  0
  6 47  1  1
  7 48  1  6
 11 49  1  0
 12 50  1  0
 13 51  1  1
 17 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  6
 27 56  1  0
 31 57  1  0
 32 58  1  0
 33 59  1  1
 37 60  1  0
 38 61  1  0
 39 62  1  1
 43 63  1  0
 44 64  1  0
M  END


  Mrv1652306131918102D          

 44 44  0  0  0  0            999 V2000
10000.0062 9999.1648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7210 9998.7525    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10000.3080 9998.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.4368 9999.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.1321 9998.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.4348 9999.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.142610000.4143    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.729410001.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.8889 9999.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.553510001.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.426710001.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.426710002.4733    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10000.602710002.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.013810003.1871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5806 9999.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5783 9999.1624    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7554 9999.1611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2939 9998.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1667 9998.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.573310001.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.866810001.1985    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9998.279210000.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.121910001.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.456610000.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.005910002.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.299410002.8864    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9999.711810003.5964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.889310003.5964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0067 9999.9885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.721210000.4010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.721210001.2261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.006710001.6385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.292210001.2261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.292210000.4010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.554510002.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.848010002.8782    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9998.260410003.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.103110002.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.437910003.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.146710002.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10003.263310001.7361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 15  1  6  0  0  0
 30  6  1  6  0  0  0
 31 11  1  1  0  0  0
 32 25  1  6  0  0  0
 33 20  1  1  0  0  0
 29  1  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 26 35  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 12 40  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033013

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

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

> <INCHI_KEY>
GXPFHIDIIMSLOF-YORTWTKJSA-N

> <FORMULA>
C6H20O30P8

> <MOLECULAR_WEIGHT>
819.9951

> <EXACT_MASS>
819.794031396

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
52.01316399613127

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-5.367002798

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-13

> <JCHEM_PKA>
0.5855570764413427

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.14320305709445602

> <JCHEM_POLAR_SURFACE_AREA>
493.62000000000006

> <JCHEM_REFRACTIVITY>
122.7582

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006230
     RDKit          3D
Bisdiphosphoinositol tetrakisphosphate
 64 64  0  0  0  0  0  0  0  0999 V2000
   -3.9084   -0.6768   -2.8945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6506   -1.9415   -2.1101 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1498   -3.2424   -3.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5043   -1.9587   -0.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9890   -2.0891   -1.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5160   -1.3099   -0.8469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5083   -0.3143   -1.4222 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9324    0.2485   -2.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106   -0.1167   -3.8722 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.6973   -0.2980   -5.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206    1.1388   -4.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862   -1.5238   -3.5872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    0.6972   -0.3226 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2807    1.8615   -0.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783    3.1302   -0.4051 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9689    4.0086   -1.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    2.5219    0.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1932    4.1153    0.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381    5.3697    1.0356 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8266    5.6943   -0.3785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733    6.7153    1.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6576    4.7418    1.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435   -0.0155    0.7432 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9380    0.8096    1.7661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    0.7693    1.9861 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.9311    1.4139    3.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542   -0.8416    2.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395    1.6138    0.7375 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198    1.4198    0.7295 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.5267    1.3069    2.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7186    2.7820    0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4340   -0.0021   -0.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4113   -1.0783    1.3079 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1170   -1.6813    2.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045   -1.3473    3.7372 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.0375   -2.3347    3.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0373   -1.3340    5.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115    0.1993    3.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530   -2.0863    0.2121 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4431   -2.4901   -0.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   -4.1429   -0.2519 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.9950   -4.4635    0.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772   -4.7685   -1.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5895   -4.8239    0.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4247   -3.4272   -3.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4444   -1.1056   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896   -0.7026   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182   -0.8756   -1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965    1.3297   -5.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712   -1.9502   -4.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603    0.8890    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313    2.2210   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272    7.5097    1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3948    4.4753    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302   -0.5250    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766   -1.0926    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7284    2.6905   -0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2184    0.1035   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543   -0.5322    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221   -2.1617    5.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749    0.8875    4.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3338   -2.8937    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2514   -5.6454   -1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260   -4.8708    1.6053 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
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 13 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 23 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 35 38  1  0
 33 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 41 44  1  0
 39  6  1  0
  3 45  1  0
  4 46  1  0
  6 47  1  1
  7 48  1  6
 11 49  1  0
 12 50  1  0
 13 51  1  1
 17 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  6
 27 56  1  0
 31 57  1  0
 32 58  1  0
 33 59  1  1
 37 60  1  0
 38 61  1  0
 39 62  1  1
 43 63  1  0
 44 64  1  0
M  END

HEADER    PROTEIN                                 13-JUN-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUN-19         0                                  
HETATM    1  O   UNK     0    8666.6788665.108   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0    8668.0138664.338   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0    8667.2428663.006   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8669.3498665.112   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8668.7808663.006   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8669.3458666.643   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0    8670.6668667.440   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0    8669.8958668.768   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8672.0598666.628   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8671.4338668.768   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8669.3308669.745   0.000  0.00  0.00           O+0
HETATM   12  P   UNK     0    8669.3308671.283   0.000  0.00  0.00           P+0
HETATM   13  O   UNK     0    8667.7928671.283   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8668.5598672.616   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    8664.0178666.643   0.000  0.00  0.00           O+0
HETATM   16  P   UNK     0    8664.0138665.103   0.000  0.00  0.00           P+0
HETATM   17  O   UNK     0    8662.4778665.101   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0    8665.3498664.337   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0    8663.2458663.771   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0    8664.0038669.699   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0    8662.6858668.904   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0    8663.4558667.579   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0    8661.2948669.714   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0    8661.9198667.579   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0    8666.6788671.259   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0    8665.3598672.055   0.000  0.00  0.00           P+0
HETATM   27  O   UNK     0    8666.1298673.380   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0    8664.5938673.380   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0    8666.6798666.645   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8668.0138667.415   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8668.0138668.955   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8666.6798669.725   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8665.3458668.955   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8665.3458667.415   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0    8663.9688671.244   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0    8662.6508672.039   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0    8663.4198673.365   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0    8661.2598671.229   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0    8661.8848673.365   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0    8670.6748672.028   0.000  0.00  0.00           O+0
HETATM   41  P   UNK     0    8671.9938671.233   0.000  0.00  0.00           P+0
HETATM   42  O   UNK     0    8671.2238669.907   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0    8673.3838672.043   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0    8672.7588669.907   0.000  0.00  0.00           O+0
CONECT    1    2   29                                                       
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6    7   30                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11   12   31                                                       
CONECT   12   11   13   14   40                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   16   34                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20   21   33                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   26   32                                                       
CONECT   26   25   27   28   35                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   30   34    1                                                  
CONECT   30   29   31    6                                                  
CONECT   31   30   32   11                                                  
CONECT   32   31   33   25                                                  
CONECT   33   32   34   20                                                  
CONECT   34   29   33   15                                                  
CONECT   35   36   26                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36                                                            
CONECT   40   41   12                                                       
CONECT   41   40   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   88    0
END

COMPND    HMDB0006230
HETATM    1  O1  UNL     1      -3.908  -0.677  -2.894  1.00  0.00           O  
HETATM    2  P1  UNL     1      -3.651  -1.942  -2.110  1.00  0.00           P  
HETATM    3  O2  UNL     1      -4.150  -3.242  -3.067  1.00  0.00           O  
HETATM    4  O3  UNL     1      -4.504  -1.959  -0.655  1.00  0.00           O  
HETATM    5  O4  UNL     1      -1.989  -2.089  -1.864  1.00  0.00           O  
HETATM    6  C1  UNL     1      -1.516  -1.310  -0.847  1.00  0.00           C  
HETATM    7  C2  UNL     1      -0.508  -0.314  -1.422  1.00  0.00           C  
HETATM    8  O5  UNL     1      -0.932   0.248  -2.596  1.00  0.00           O  
HETATM    9  P2  UNL     1       0.111  -0.117  -3.872  1.00  0.00           P  
HETATM   10  O6  UNL     1      -0.697  -0.298  -5.129  1.00  0.00           O  
HETATM   11  O7  UNL     1       1.221   1.139  -4.115  1.00  0.00           O  
HETATM   12  O8  UNL     1       0.986  -1.524  -3.587  1.00  0.00           O  
HETATM   13  C3  UNL     1      -0.271   0.697  -0.323  1.00  0.00           C  
HETATM   14  O9  UNL     1       0.281   1.862  -0.750  1.00  0.00           O  
HETATM   15  P3  UNL     1      -0.778   3.130  -0.405  1.00  0.00           P  
HETATM   16  O10 UNL     1      -0.969   4.009  -1.640  1.00  0.00           O  
HETATM   17  O11 UNL     1      -2.283   2.522   0.109  1.00  0.00           O  
HETATM   18  O12 UNL     1      -0.193   4.115   0.841  1.00  0.00           O  
HETATM   19  P4  UNL     1      -1.338   5.370   1.036  1.00  0.00           P  
HETATM   20  O13 UNL     1      -1.827   5.694  -0.378  1.00  0.00           O  
HETATM   21  O14 UNL     1      -0.673   6.715   1.764  1.00  0.00           O  
HETATM   22  O15 UNL     1      -2.658   4.742   1.889  1.00  0.00           O  
HETATM   23  C4  UNL     1       0.543  -0.016   0.743  1.00  0.00           C  
HETATM   24  O16 UNL     1       0.938   0.810   1.766  1.00  0.00           O  
HETATM   25  P5  UNL     1       2.613   0.769   1.986  1.00  0.00           P  
HETATM   26  O17 UNL     1       2.931   1.414   3.321  1.00  0.00           O  
HETATM   27  O18 UNL     1       3.154  -0.842   2.051  1.00  0.00           O  
HETATM   28  O19 UNL     1       3.339   1.614   0.737  1.00  0.00           O  
HETATM   29  P6  UNL     1       5.020   1.420   0.729  1.00  0.00           P  
HETATM   30  O20 UNL     1       5.527   1.307   2.155  1.00  0.00           O  
HETATM   31  O21 UNL     1       5.719   2.782   0.024  1.00  0.00           O  
HETATM   32  O22 UNL     1       5.434  -0.002  -0.080  1.00  0.00           O  
HETATM   33  C5  UNL     1      -0.411  -1.078   1.308  1.00  0.00           C  
HETATM   34  O23 UNL     1       0.117  -1.681   2.429  1.00  0.00           O  
HETATM   35  P7  UNL     1      -0.904  -1.347   3.737  1.00  0.00           P  
HETATM   36  O24 UNL     1      -2.037  -2.335   3.835  1.00  0.00           O  
HETATM   37  O25 UNL     1      -0.037  -1.334   5.187  1.00  0.00           O  
HETATM   38  O26 UNL     1      -1.611   0.199   3.553  1.00  0.00           O  
HETATM   39  C6  UNL     1      -0.753  -2.086   0.212  1.00  0.00           C  
HETATM   40  O27 UNL     1       0.443  -2.490  -0.374  1.00  0.00           O  
HETATM   41  P8  UNL     1       0.690  -4.143  -0.252  1.00  0.00           P  
HETATM   42  O28 UNL     1       1.995  -4.463   0.432  1.00  0.00           O  
HETATM   43  O29 UNL     1       0.677  -4.769  -1.844  1.00  0.00           O  
HETATM   44  O30 UNL     1      -0.590  -4.824   0.643  1.00  0.00           O  
HETATM   45  H1  UNL     1      -3.425  -3.427  -3.736  1.00  0.00           H  
HETATM   46  H2  UNL     1      -4.444  -1.106  -0.178  1.00  0.00           H  
HETATM   47  H3  UNL     1      -2.290  -0.703  -0.341  1.00  0.00           H  
HETATM   48  H4  UNL     1       0.418  -0.876  -1.588  1.00  0.00           H  
HETATM   49  H5  UNL     1       1.297   1.330  -5.078  1.00  0.00           H  
HETATM   50  H6  UNL     1       1.171  -1.950  -4.464  1.00  0.00           H  
HETATM   51  H7  UNL     1      -1.260   0.889   0.135  1.00  0.00           H  
HETATM   52  H8  UNL     1      -2.831   2.221  -0.654  1.00  0.00           H  
HETATM   53  H9  UNL     1      -1.227   7.510   1.478  1.00  0.00           H  
HETATM   54  H10 UNL     1      -3.395   4.475   1.258  1.00  0.00           H  
HETATM   55  H11 UNL     1       1.430  -0.525   0.291  1.00  0.00           H  
HETATM   56  H12 UNL     1       3.377  -1.093   1.109  1.00  0.00           H  
HETATM   57  H13 UNL     1       5.728   2.691  -0.957  1.00  0.00           H  
HETATM   58  H14 UNL     1       6.218   0.103  -0.669  1.00  0.00           H  
HETATM   59  H15 UNL     1      -1.354  -0.532   1.521  1.00  0.00           H  
HETATM   60  H16 UNL     1       0.522  -2.162   5.206  1.00  0.00           H  
HETATM   61  H17 UNL     1      -1.075   0.888   4.012  1.00  0.00           H  
HETATM   62  H18 UNL     1      -1.334  -2.894   0.652  1.00  0.00           H  
HETATM   63  H19 UNL     1       0.251  -5.645  -1.887  1.00  0.00           H  
HETATM   64  H20 UNL     1      -0.326  -4.871   1.605  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   45
CONECT    4   46
CONECT    5    6
CONECT    6    7   39   47
CONECT    7    8   13   48
CONECT    8    9
CONECT    9   10   10   11   12
CONECT   11   49
CONECT   12   50
CONECT   13   14   23   51
CONECT   14   15
CONECT   15   16   16   17   18
CONECT   17   52
CONECT   18   19
CONECT   19   20   20   21   22
CONECT   21   53
CONECT   22   54
CONECT   23   24   33   55
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27   56
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31   57
CONECT   32   58
CONECT   33   34   39   59
CONECT   34   35
CONECT   35   36   36   37   38
CONECT   37   60
CONECT   38   61
CONECT   39   40   62
CONECT   40   41
CONECT   41   42   42   43   44
CONECT   43   63
CONECT   44   64
END

HMDB0006230
     RDKit          3D
Bisdiphosphoinositol tetrakisphosphate
 64 64  0  0  0  0  0  0  0  0999 V2000
   -3.9084   -0.6768   -2.8945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6506   -1.9415   -2.1101 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1498   -3.2424   -3.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5043   -1.9587   -0.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9890   -2.0891   -1.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5160   -1.3099   -0.8469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5083   -0.3143   -1.4222 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9324    0.2485   -2.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106   -0.1167   -3.8722 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.6973   -0.2980   -5.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206    1.1388   -4.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862   -1.5238   -3.5872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    0.6972   -0.3226 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2807    1.8615   -0.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783    3.1302   -0.4051 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9689    4.0086   -1.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    2.5219    0.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1932    4.1153    0.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381    5.3697    1.0356 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8266    5.6943   -0.3785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733    6.7153    1.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6576    4.7418    1.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435   -0.0155    0.7432 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9380    0.8096    1.7661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    0.7693    1.9861 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.9311    1.4139    3.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542   -0.8416    2.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395    1.6138    0.7375 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198    1.4198    0.7295 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.5267    1.3069    2.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7186    2.7820    0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4340   -0.0021   -0.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4113   -1.0783    1.3079 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1170   -1.6813    2.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045   -1.3473    3.7372 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.0375   -2.3347    3.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0373   -1.3340    5.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115    0.1993    3.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530   -2.0863    0.2121 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4431   -2.4901   -0.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   -4.1429   -0.2519 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.9950   -4.4635    0.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772   -4.7685   -1.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5895   -4.8239    0.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4247   -3.4272   -3.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4444   -1.1056   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896   -0.7026   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182   -0.8756   -1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965    1.3297   -5.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712   -1.9502   -4.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603    0.8890    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313    2.2210   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272    7.5097    1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3948    4.4753    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302   -0.5250    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766   -1.0926    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7284    2.6905   -0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2184    0.1035   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543   -0.5322    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221   -2.1617    5.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749    0.8875    4.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3338   -2.8937    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2514   -5.6454   -1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260   -4.8708    1.6053 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
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 13 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 23 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 35 38  1  0
 33 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 41 44  1  0
 39  6  1  0
  3 45  1  0
  4 46  1  0
  6 47  1  1
  7 48  1  6
 11 49  1  0
 12 50  1  0
 13 51  1  1
 17 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  6
 27 56  1  0
 31 57  1  0
 32 58  1  0
 33 59  1  1
 37 60  1  0
 38 61  1  0
 39 62  1  1
 43 63  1  0
 44 64  1  0
M  END

Synonyms

Value	Source
Bis-diphosphoinositol tetrakisphosphate	ChEBI
Bis-diphosphoinositol tetrakisphosphoric acid	Generator
Bisdiphosphoinositol tetrakisphosphoric acid	Generator
Bis (diphospho)inositol tetrakisphosphate	HMDB
Diphosphoinositol tetrakisphosphate	HMDB

Chemical Formula

C₆H₂₀O₃₀P₈

Average Molecular Weight

819.9951

Monoisotopic Molecular Weight

819.794031396

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

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

InChI Identifier

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

InChI Key

GXPFHIDIIMSLOF-YORTWTKJSA-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

1D-myo-inositol bis(diphosphate) tetrakisphosphate (CHEBI:52965 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	12.9 g/L	ALOGPS
logP	0.55	ALOGPS
logP	-5.4	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	0.14	ChemAxon
Physiological Charge	-13	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	493.62 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	122.76 m³·mol⁻¹	ChemAxon
Polarizability	52.01 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 (TMS_1_7) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dl-2300004970-ced83d24ee7ebf6728fd	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1100004910-a8a5b3d9099ec59f7ec6	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-4300198200-9af96e295e6f5fcd3780	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-016r-4100000190-96155ec2cb529fa77cc8	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9300001230-2a05f3cc062754a067b0	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000010-144b88c8bfd557b7df36	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000000090-2b76ef58a075df30e2ed	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000130-103a492e9ed6f2d7f19b	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000100-2e78b3210a61e11b4ff8	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000090-ab7423d32c92321863d8	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-0000003920-4b7239e8676753bec014	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03ec-0100079000-131ab0caa91149007936	2021-09-25	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Nucleus

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Fungi	Ascomycota	1	Human Feces	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0006230

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023850

KNApSAcK ID

Not Available

Chemspider ID

26333173

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

2265082

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25245165

PDB ID

Not Available

ChEBI ID

52965

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Safrany ST, Caffrey JJ, Yang X, Bembenek ME, Moyer MB, Burkhart WA, Shears SB: A novel context for the 'MutT' module, a guardian of cell integrity, in a diphosphoinositol polyphosphate phosphohydrolase. EMBO J. 1998 Nov 16;17(22):6599-607. doi: 10.1093/emboj/17.22.6599. [PubMed:9822604 ]
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 ]
Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]

Showing metabocard for 5,6-Bis(diphospho)-1D-myo-inositol tetrakisphosphate (MMDBc0033013)

MOL for #<Metabolite:0x00007f092007a118>

3D MOL for #<Metabolite:0x00007f092007a118>

3D SDF for #<Metabolite:0x00007f092007a118>

3D-SDF for #<Metabolite:0x00007f092007a118>

PDB for #<Metabolite:0x00007f092007a118>

3D PDB for #<Metabolite:0x00007f092007a118>

SMILES for #<Metabolite:0x00007f092007a118>

INCHI for #<Metabolite:0x00007f092007a118>

Structure for #<Metabolite:0x00007f092007a118>

3D Structure for #<Metabolite:0x00007f092007a118>