MiMeDB: Showing metabocard for 1-diphospho-myo-inositol 2,3,4,5,6-pentakisphosphate (MMDBc0055104)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:43:33 UTC

Update Date

2025-10-07 16:08:56 UTC

Metabolite ID

MMDBc0055104

Metabolite Identification

Common Name

1-diphospho-myo-inositol 2,3,4,5,6-pentakisphosphate

Description

1-diphospho-myo-inositol 2,3,4,5,6-pentakisphosphate is a polyphosphorylated inositol compound belonging to the class of inositol phosphates. There is limited literature available on this metabolite, indicating that further research is needed to fully understand its biological significance and functions.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172221432D          

 46 46  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2704    1.5395    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4454    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7605    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2704    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4454   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  1 27  1  1  0  0  0
  2 28  1  6  0  0  0
  3 29  1  6  0  0  0
  4 30  1  1  0  0  0
  5 31  1  1  0  0  0
  6 32  1  6  0  0  0
 34  7  1  0  0  0  0
 34  8  1  0  0  0  0
 34  9  2  0  0  0  0
 34 27  1  0  0  0  0
 35 10  1  0  0  0  0
 35 11  1  0  0  0  0
 35 12  2  0  0  0  0
 35 28  1  0  0  0  0
 36 13  1  0  0  0  0
 36 14  1  0  0  0  0
 36 15  2  0  0  0  0
 36 29  1  0  0  0  0
 37 16  1  0  0  0  0
 37 17  1  0  0  0  0
 37 18  2  0  0  0  0
 37 30  1  0  0  0  0
 38 19  1  0  0  0  0
 38 20  1  0  0  0  0
 38 21  2  0  0  0  0
 38 31  1  0  0  0  0
 39 22  1  0  0  0  0
 39 23  1  0  0  0  0
 39 24  2  0  0  0  0
 39 33  1  0  0  0  0
 40 25  1  0  0  0  0
 40 26  2  0  0  0  0
 40 32  1  0  0  0  0
 40 33  1  0  0  0  0
  1 41  1  6  0  0  0
  2 42  1  1  0  0  0
  3 43  1  1  0  0  0
  4 44  1  1  0  0  0
  5 45  1  6  0  0  0
  6 46  1  1  0  0  0
M  CHG  8   7  -1   8  -1  10  -1  11  -1  13  -1  14  -1  16  -1  17  -1
M  CHG  5  19  -1  20  -1  22  -1  23  -1  25  -1
M  END


  Mrv1652306172221432D          

 46 46  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2704    1.5395    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4454    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7605    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2704    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4454   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  1 27  1  1  0  0  0
  2 28  1  6  0  0  0
  3 29  1  6  0  0  0
  4 30  1  1  0  0  0
  5 31  1  1  0  0  0
  6 32  1  6  0  0  0
 34  7  1  0  0  0  0
 34  8  1  0  0  0  0
 34  9  2  0  0  0  0
 34 27  1  0  0  0  0
 35 10  1  0  0  0  0
 35 11  1  0  0  0  0
 35 12  2  0  0  0  0
 35 28  1  0  0  0  0
 36 13  1  0  0  0  0
 36 14  1  0  0  0  0
 36 15  2  0  0  0  0
 36 29  1  0  0  0  0
 37 16  1  0  0  0  0
 37 17  1  0  0  0  0
 37 18  2  0  0  0  0
 37 30  1  0  0  0  0
 38 19  1  0  0  0  0
 38 20  1  0  0  0  0
 38 21  2  0  0  0  0
 38 31  1  0  0  0  0
 39 22  1  0  0  0  0
 39 23  1  0  0  0  0
 39 24  2  0  0  0  0
 39 33  1  0  0  0  0
 40 25  1  0  0  0  0
 40 26  2  0  0  0  0
 40 32  1  0  0  0  0
 40 33  1  0  0  0  0
  1 41  1  6  0  0  0
  2 42  1  1  0  0  0
  3 43  1  1  0  0  0
  4 44  1  1  0  0  0
  5 45  1  6  0  0  0
  6 46  1  1  0  0  0
M  CHG  8   7  -1   8  -1  10  -1  11  -1  13  -1  14  -1  16  -1  17  -1
M  CHG  5  19  -1  20  -1  22  -1  23  -1  25  -1
M  END
> <DATABASE_ID>
MMDBc0055104

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(OP([O-])([O-])=O)[C@]([H])(OP([O-])([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(OP([O-])(=O)OP([O-])([O-])=O)[C@]([H])(OP([O-])([O-])=O)[C@]1([H])OP([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)/p-13/t1-,2-,3+,4-,5-,6-/m1/s1

> <INCHI_KEY>
UPHPWXPNZIOZJL-UOTPTPDRSA-A

> <FORMULA>
C6H6O27P7

> <MOLECULAR_WEIGHT>
726.91

> <EXACT_MASS>
726.733110458

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
43.678872358776616

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl phosphono]oxy}phosphonate

> <JCHEM_LOGP>
-4.945204319

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-12

> <JCHEM_PKA>
0.5803373082352428

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.14320359316774578

> <JCHEM_POLAR_SURFACE_AREA>
483.8800000000001

> <JCHEM_REFRACTIVITY>
97.3032

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl phosphono]oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O-1
HETATM    8  O   UNK     0       6.105   2.874   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       4.565   0.206   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.437   3.286   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0       1.897   5.954   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.461  -2.310   0.000  0.00  0.00           O-1
HETATM   14  O   UNK     0       5.541  -2.310   0.000  0.00  0.00           O-1
HETATM   15  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.206   3.850   0.000  0.00  0.00           O-1
HETATM   17  O   UNK     0      -2.874   3.850   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.770  -1.746   0.000  0.00  0.00           O-1
HETATM   20  O   UNK     0       0.770  -4.414   0.000  0.00  0.00           O-1
HETATM   21  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O-1
HETATM   23  O   UNK     0      -6.105   1.334   0.000  0.00  0.00           O-1
HETATM   24  O   UNK     0      -4.565  -1.334   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.897   1.334   0.000  0.00  0.00           O-1
HETATM   26  O   UNK     0      -3.437  -1.334   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   34  P   UNK     0       5.335   1.540   0.000  0.00  0.00           P+0
HETATM   35  P   UNK     0       2.667   4.620   0.000  0.00  0.00           P+0
HETATM   36  P   UNK     0       4.001  -2.310   0.000  0.00  0.00           P+0
HETATM   37  P   UNK     0      -1.334   3.850   0.000  0.00  0.00           P+0
HETATM   38  P   UNK     0      -0.000  -3.080   0.000  0.00  0.00           P+0
HETATM   39  P   UNK     0      -5.335   0.000   0.000  0.00  0.00           P+0
HETATM   40  P   UNK     0      -2.667   0.000   0.000  0.00  0.00           P+0
HETATM   41  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.000  -1.540   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.334   0.770   0.000  0.00  0.00           H+0
CONECT    1    2    3   27   41                                             
CONECT    2    1    4   28   42                                             
CONECT    3    1    5   29   43                                             
CONECT    4    2    6   30   44                                             
CONECT    5    3    6   31   45                                             
CONECT    6    4    5   32   46                                             
CONECT    7   34                                                            
CONECT    8   34                                                            
CONECT    9   34                                                            
CONECT   10   35                                                            
CONECT   11   35                                                            
CONECT   12   35                                                            
CONECT   13   36                                                            
CONECT   14   36                                                            
CONECT   15   36                                                            
CONECT   16   37                                                            
CONECT   17   37                                                            
CONECT   18   37                                                            
CONECT   19   38                                                            
CONECT   20   38                                                            
CONECT   21   38                                                            
CONECT   22   39                                                            
CONECT   23   39                                                            
CONECT   24   39                                                            
CONECT   25   40                                                            
CONECT   26   40                                                            
CONECT   27    1   34                                                       
CONECT   28    2   35                                                       
CONECT   29    3   36                                                       
CONECT   30    4   37                                                       
CONECT   31    5   38                                                       
CONECT   32    6   40                                                       
CONECT   33   39   40                                                       
CONECT   34    7    8    9   27                                             
CONECT   35   10   11   12   28                                             
CONECT   36   13   14   15   29                                             
CONECT   37   16   17   18   30                                             
CONECT   38   19   20   21   31                                             
CONECT   39   22   23   24   33                                             
CONECT   40   25   26   32   33                                             
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   92    0
END

Synonyms

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

Molecular Formula

C₆H₆O₂₇P₇

Average Mass

726.91

Monoisotopic Mass

726.733110458

IUPAC Name

{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl phosphono]oxy}phosphonate

Traditional Name

[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl phosphono]oxyphosphonate

CAS Registry Number

Not Available

SMILES

[H][C@]1(OP([O-])([O-])=O)[C@]([H])(OP([O-])([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(OP([O-])(=O)OP([O-])([O-])=O)[C@]([H])(OP([O-])([O-])=O)[C@]1([H])OP([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)/p-13/t1-,2-,3+,4-,5-,6-/m1/s1

InChI Key

UPHPWXPNZIOZJL-UOTPTPDRSA-A

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Inositol phosphates

Alternative Parents

Substituents

Inositol phosphate
Organic pyrophosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Organic oxide
Hydrocarbon derivative
Organic anion
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

inositol phosphate oxoanion (CHEBI:74946 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-4.9	ChemAxon
pKa (Strongest Acidic)	0.14	ChemAxon
Physiological Charge	-12	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	483.88 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	97.3 m³·mol⁻¹	ChemAxon
Polarizability	43.68 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

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-24	573.4
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	337.8
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (void)	2025-10-24	451.8
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	931.3
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	584.5
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	238.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	1566.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	211.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	1039.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	197.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	184.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	176.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-24	68.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	688.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	581.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	78.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	218.6
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	1057.0
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	785.9

Retention Indices

Not Available

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated 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	2

Exposure Sources

Other Exposures

Source Type	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

29368453

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

62919

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 1-diphospho-myo-inositol 2,3,4,5,6-pentakisphosphate (MMDBc0055104)

MOL for #<Metabolite:0x00007fae0085ac90>

3D MOL for #<Metabolite:0x00007fae0085ac90>

3D SDF for #<Metabolite:0x00007fae0085ac90>

3D-SDF for #<Metabolite:0x00007fae0085ac90>

PDB for #<Metabolite:0x00007fae0085ac90>

3D PDB for #<Metabolite:0x00007fae0085ac90>

SMILES for #<Metabolite:0x00007fae0085ac90>

INCHI for #<Metabolite:0x00007fae0085ac90>

Structure for #<Metabolite:0x00007fae0085ac90>

3D Structure for #<Metabolite:0x00007fae0085ac90>