MiMeDB: Showing metabocard for 4,5-Bis(diphospho)-1D-myo-inositol tetrakisphosphate (MMDBc0033010)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:31:00 UTC

Update Date

2022-08-31 21:55:35 UTC

Metabolite ID

MMDBc0033010

Metabolite Identification

Common Name

4,5-Bis(diphospho)-1D-myo-inositol tetrakisphosphate

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241222222D          

 44 44  0  0  1  0            999 V2000
   10.2392   -5.2668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2392   -4.4418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9537   -5.6793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9537   -4.0293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6682   -5.2668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6682   -4.4418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3825   -5.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0971   -4.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8114   -5.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3826   -4.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6682   -2.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0971   -2.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9537   -3.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5249   -3.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2393   -1.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5249   -4.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8103   -5.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0960   -4.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9536   -6.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3825   -6.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6681   -7.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2392   -6.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5249   -5.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8103   -6.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8105   -4.4418    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.0960   -4.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5249   -6.5042    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.5247   -7.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6681   -6.9167    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.3825   -7.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2393   -2.7919    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.5249   -2.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3826   -3.2044    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.3826   -2.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0970   -5.2668    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.0970   -6.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9536   -8.1542    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.9536   -8.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2392   -7.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6681   -8.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5259   -5.2668    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.2404   -5.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5259   -4.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5259   -6.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  1  0  0  0
  1  2  1  0  0  0  0
  2 16  1  1  0  0  0
  1  3  1  0  0  0  0
  3 19  1  6  0  0  0
  2  4  1  0  0  0  0
  4 13  1  1  0  0  0
  5  3  1  0  0  0  0
  5  7  1  1  0  0  0
  4  6  1  0  0  0  0
  6  5  1  0  0  0  0
  6 10  1  6  0  0  0
  7 35  1  0  0  0  0
 35  8  2  0  0  0  0
 35  9  1  0  0  0  0
 10 33  1  0  0  0  0
 33 11  2  0  0  0  0
 33 12  1  0  0  0  0
 13 31  1  0  0  0  0
 31 14  1  0  0  0  0
 31 15  2  0  0  0  0
 16 25  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  2  0  0  0  0
 19 29  1  0  0  0  0
 29 20  2  0  0  0  0
 29 21  1  0  0  0  0
 27 22  1  0  0  0  0
 23 27  1  0  0  0  0
 27 24  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 21 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
  9 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 41 44  1  0  0  0  0
M  END


  Mrv0541 02241222222D          

 44 44  0  0  1  0            999 V2000
   10.2392   -5.2668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2392   -4.4418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9537   -5.6793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9537   -4.0293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6682   -5.2668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6682   -4.4418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3825   -5.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0971   -4.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8114   -5.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3826   -4.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6682   -2.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0971   -2.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9537   -3.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5249   -3.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2393   -1.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5249   -4.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8103   -5.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0960   -4.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9536   -6.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3825   -6.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6681   -7.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2392   -6.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5249   -5.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8103   -6.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8105   -4.4418    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.0960   -4.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5249   -6.5042    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.5247   -7.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6681   -6.9167    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.3825   -7.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2393   -2.7919    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.5249   -2.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3826   -3.2044    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.3826   -2.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0970   -5.2668    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.0970   -6.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9536   -8.1542    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.9536   -8.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2392   -7.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6681   -8.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5259   -5.2668    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.2404   -5.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5259   -4.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5259   -6.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  1  0  0  0
  1  2  1  0  0  0  0
  2 16  1  1  0  0  0
  1  3  1  0  0  0  0
  3 19  1  6  0  0  0
  2  4  1  0  0  0  0
  4 13  1  1  0  0  0
  5  3  1  0  0  0  0
  5  7  1  1  0  0  0
  4  6  1  0  0  0  0
  6  5  1  0  0  0  0
  6 10  1  6  0  0  0
  7 35  1  0  0  0  0
 35  8  2  0  0  0  0
 35  9  1  0  0  0  0
 10 33  1  0  0  0  0
 33 11  2  0  0  0  0
 33 12  1  0  0  0  0
 13 31  1  0  0  0  0
 31 14  1  0  0  0  0
 31 15  2  0  0  0  0
 16 25  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  2  0  0  0  0
 19 29  1  0  0  0  0
 29 20  2  0  0  0  0
 29 21  1  0  0  0  0
 27 22  1  0  0  0  0
 23 27  1  0  0  0  0
 27 24  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 21 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
  9 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 41 44  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033010

> <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+/m0/s1

> <INCHI_KEY>
GXPFHIDIIMSLOF-UZAAGFTCSA-N

> <FORMULA>
C6H20O30P8

> <MOLECULAR_WEIGHT>
819.9951

> <EXACT_MASS>
819.794031396

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
51.339935606277756

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,2S,3R,4R,5S,6S)-3,4-di{[hydroxy(phosphonooxy)phosphoryl]oxy}-2,5,6-tris(phosphonooxy)cyclohexyl]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>
493.6200000000001

> <JCHEM_REFRACTIVITY>
122.75820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      19.113  -9.831   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.113  -8.291   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.447 -10.601   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.447  -7.521   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.781  -9.831   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.781  -8.291   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      23.114 -10.601   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      24.448  -8.292   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      25.781 -10.601   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      23.114  -7.522   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      21.781  -5.212   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      24.448  -5.212   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      20.447  -5.982   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      17.780  -5.982   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      19.113  -3.672   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      17.780  -7.522   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      16.446  -9.831   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      15.113  -7.521   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      20.447 -12.141   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      23.114 -12.141   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      21.780 -14.451   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      19.113 -12.911   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      17.780 -10.601   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      16.446 -12.911   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      16.446  -8.291   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      15.113  -9.061   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0      17.780 -12.141   0.000  0.00  0.00           P+0
HETATM   28  O   UNK     0      17.779 -13.681   0.000  0.00  0.00           O+0
HETATM   29  P   UNK     0      21.780 -12.911   0.000  0.00  0.00           P+0
HETATM   30  O   UNK     0      23.114 -13.681   0.000  0.00  0.00           O+0
HETATM   31  P   UNK     0      19.113  -5.212   0.000  0.00  0.00           P+0
HETATM   32  O   UNK     0      17.780  -4.442   0.000  0.00  0.00           O+0
HETATM   33  P   UNK     0      23.114  -5.982   0.000  0.00  0.00           P+0
HETATM   34  O   UNK     0      23.114  -4.442   0.000  0.00  0.00           O+0
HETATM   35  P   UNK     0      24.448  -9.831   0.000  0.00  0.00           P+0
HETATM   36  O   UNK     0      24.448 -11.371   0.000  0.00  0.00           O+0
HETATM   37  P   UNK     0      20.447 -15.221   0.000  0.00  0.00           P+0
HETATM   38  O   UNK     0      20.447 -16.761   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      19.113 -14.451   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      21.780 -15.991   0.000  0.00  0.00           O+0
HETATM   41  P   UNK     0      27.115  -9.831   0.000  0.00  0.00           P+0
HETATM   42  O   UNK     0      28.449 -10.601   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      27.115  -8.291   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      27.115 -11.371   0.000  0.00  0.00           O+0
CONECT    1   23    2    3                                                  
CONECT    2    1   16    4                                                  
CONECT    3    1   19    5                                                  
CONECT    4    2   13    6                                                  
CONECT    5    3    7    6                                                  
CONECT    6    4    5   10                                                  
CONECT    7    5   35                                                       
CONECT    8   35                                                            
CONECT    9   35   41                                                       
CONECT   10    6   33                                                       
CONECT   11   33                                                            
CONECT   12   33                                                            
CONECT   13    4   31                                                       
CONECT   14   31                                                            
CONECT   15   31                                                            
CONECT   16    2   25                                                       
CONECT   17   25                                                            
CONECT   18   25                                                            
CONECT   19    3   29                                                       
CONECT   20   29                                                            
CONECT   21   29   37                                                       
CONECT   22   27                                                            
CONECT   23    1   27                                                       
CONECT   24   27                                                            
CONECT   25   16   17   18   26                                             
CONECT   26   25                                                            
CONECT   27   22   23   24   28                                             
CONECT   28   27                                                            
CONECT   29   19   20   21   30                                             
CONECT   30   29                                                            
CONECT   31   13   14   15   32                                             
CONECT   32   31                                                            
CONECT   33   10   11   12   34                                             
CONECT   34   33                                                            
CONECT   35    7    8    9   36                                             
CONECT   36   35                                                            
CONECT   37   21   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37                                                            
CONECT   41    9   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

Synonyms

Value	Source
4,5-Bis(diphospho)-1D-myo-inositol tetrakisphosphoric acid	Generator

Molecular Formula

C₆H₂₀O₃₀P₈

Average Mass

819.9951

Monoisotopic Mass

819.794031396

IUPAC Name

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

Traditional Name

[(1R,2S,3R,4R,5S,6S)-3,4-di{[hydroxy(phosphonooxy)phosphoryl]oxy}-2,5,6-tris(phosphonooxy)cyclohexyl]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+/m0/s1

InChI Key

GXPFHIDIIMSLOF-UZAAGFTCSA-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:53066 )

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	51.34 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_8) - 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
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

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

Microbial Sources

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

Exposure Sources

Other Exposures

Source Type	Activity	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44224022

PDB ID

Not Available

ChEBI ID

53066

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Huh WK, Falvo JV, Gerke LC, Carroll AS, Howson RW, Weissman JS, O'Shea EK: Global analysis of protein localization in budding yeast. Nature. 2003 Oct 16;425(6959):686-91. doi: 10.1038/nature02026. [PubMed:14562095 ]
Gruhler A, Olsen JV, Mohammed S, Mortensen P, Faergeman NJ, Mann M, Jensen ON: Quantitative phosphoproteomics applied to the yeast pheromone signaling pathway. Mol Cell Proteomics. 2005 Mar;4(3):310-27. doi: 10.1074/mcp.M400219-MCP200. Epub 2005 Jan 22. [PubMed:15665377 ]
Li X, Gerber SA, Rudner AD, Beausoleil SA, Haas W, Villen J, Elias JE, Gygi SP: Large-scale phosphorylation analysis of alpha-factor-arrested Saccharomyces cerevisiae. J Proteome Res. 2007 Mar;6(3):1190-7. doi: 10.1021/pr060559j. [PubMed:17330950 ]
Mulugu S, Bai W, Fridy PC, Bastidas RJ, Otto JC, Dollins DE, Haystead TA, Ribeiro AA, York JD: A conserved family of enzymes that phosphorylate inositol hexakisphosphate. Science. 2007 Apr 6;316(5821):106-9. doi: 10.1126/science.1139099. [PubMed:17412958 ]
Lee YS, Mulugu S, York JD, O'Shea EK: Regulation of a cyclin-CDK-CDK inhibitor complex by inositol pyrophosphates. Science. 2007 Apr 6;316(5821):109-12. doi: 10.1126/science.1139080. [PubMed:17412959 ]
Smolka MB, Albuquerque CP, Chen SH, Zhou H: Proteome-wide identification of in vivo targets of DNA damage checkpoint kinases. Proc Natl Acad Sci U S A. 2007 Jun 19;104(25):10364-9. doi: 10.1073/pnas.0701622104. Epub 2007 Jun 11. [PubMed:17563356 ]
Albuquerque CP, Smolka MB, Payne SH, Bafna V, Eng J, Zhou H: A multidimensional chromatography technology for in-depth phosphoproteome analysis. Mol Cell Proteomics. 2008 Jul;7(7):1389-96. doi: 10.1074/mcp.M700468-MCP200. Epub 2008 Apr 11. [PubMed:18407956 ]
Herrgard MJ, Swainston N, Dobson P, Dunn WB, Arga KY, Arvas M, Bluthgen N, Borger S, Costenoble R, Heinemann M, Hucka M, Le Novere N, Li P, Liebermeister W, Mo ML, Oliveira AP, Petranovic D, Pettifer S, Simeonidis E, Smallbone K, Spasic I, Weichart D, Brent R, Broomhead DS, Westerhoff HV, Kirdar B, Penttila M, Klipp E, Palsson BO, Sauer U, Oliver SG, Mendes P, Nielsen J, Kell DB: A consensus yeast metabolic network reconstruction obtained from a community approach to systems biology. Nat Biotechnol. 2008 Oct;26(10):1155-60. doi: 10.1038/nbt1492. [PubMed:18846089 ]

Showing metabocard for 4,5-Bis(diphospho)-1D-myo-inositol tetrakisphosphate (MMDBc0033010)

MOL for #<Metabolite:0x00007fca68e69a30>

3D MOL for #<Metabolite:0x00007fca68e69a30>

3D SDF for #<Metabolite:0x00007fca68e69a30>

3D-SDF for #<Metabolite:0x00007fca68e69a30>

PDB for #<Metabolite:0x00007fca68e69a30>

3D PDB for #<Metabolite:0x00007fca68e69a30>

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INCHI for #<Metabolite:0x00007fca68e69a30>

Structure for #<Metabolite:0x00007fca68e69a30>

3D Structure for #<Metabolite:0x00007fca68e69a30>