MiMeDB: Showing metabocard for 3,5-bisdiphosphoinositol-1D-myo-inositol 2,3,4,6-tetrakisphosphate (MMDBc0047897)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:48:04 UTC

Update Date

2022-09-01 02:00:42 UTC

MiMeDB ID

MMDBc0047897

Metabolite Identification

Common Name

3,5-bisdiphosphoinositol-1D-myo-inositol 2,3,4,6-tetrakisphosphate

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv1572002061619432D          

 50 50  0  0  0  0            999 V2000
    0.7145    0.6741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.0866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.1509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    0.6741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.5634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7310   -0.0404    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5561    1.3885    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8580    0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.6096    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3019    3.0386    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4290    2.7367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -1.3885    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2541   -1.3885    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4290   -2.2136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310    0.5634    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5561   -0.8655    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    3.5618    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5561    2.4347    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7310    3.8637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -3.8637    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2541   -3.0386    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6039   -3.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541    1.9116    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.9116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -2.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    2.7367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -2.2136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.6741    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.3242    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.3885    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.1509    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    3.1492    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -3.0386    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.9116    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8010    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.9760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.9760    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
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  1 29  1  6  0  0  0
  2 30  1  1  0  0  0
  3 31  1  6  0  0  0
  4 32  1  1  0  0  0
  5 33  1  1  0  0  0
  6 34  1  6  0  0  0
 37  7  1  0  0  0  0
 37  8  1  0  0  0  0
 37  9  2  0  0  0  0
 37 29  1  0  0  0  0
 38 10  1  0  0  0  0
 38 11  1  0  0  0  0
 38 12  2  0  0  0  0
 38 30  1  0  0  0  0
 39 13  1  0  0  0  0
 39 14  1  0  0  0  0
 39 15  2  0  0  0  0
 39 31  1  0  0  0  0
 40 16  1  0  0  0  0
 40 17  1  0  0  0  0
 40 18  2  0  0  0  0
 40 32  1  0  0  0  0
 41 19  1  0  0  0  0
 41 20  1  0  0  0  0
 41 21  2  0  0  0  0
 41 35  1  0  0  0  0
 42 22  1  0  0  0  0
 42 23  1  0  0  0  0
 42 24  2  0  0  0  0
 42 36  1  0  0  0  0
 43 25  1  0  0  0  0
 43 26  2  0  0  0  0
 43 33  1  0  0  0  0
 43 35  1  0  0  0  0
 44 27  1  0  0  0  0
 44 28  2  0  0  0  0
 44 34  1  0  0  0  0
 44 36  1  0  0  0  0
  1 45  1  1  0  0  0
  2 46  1  6  0  0  0
  3 47  1  1  0  0  0
  4 48  1  6  0  0  0
  5 49  1  1  0  0  0
  6 50  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


  Mrv1572002061619432D          

 50 50  0  0  0  0            999 V2000
    0.7145    0.6741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.0866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.1509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    0.6741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.5634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7310   -0.0404    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5561    1.3885    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8580    0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.6096    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3019    3.0386    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4290    2.7367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -1.3885    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2541   -1.3885    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4290   -2.2136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310    0.5634    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5561   -0.8655    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    3.5618    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5561    2.4347    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7310    3.8637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -3.8637    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2541   -3.0386    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6039   -3.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541    1.9116    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.9116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -2.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    2.7367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -2.2136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.6741    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.3242    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.3885    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.1509    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    3.1492    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -3.0386    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.9116    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8010    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.9760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.9760    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
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  1 29  1  6  0  0  0
  2 30  1  1  0  0  0
  3 31  1  6  0  0  0
  4 32  1  1  0  0  0
  5 33  1  1  0  0  0
  6 34  1  6  0  0  0
 37  7  1  0  0  0  0
 37  8  1  0  0  0  0
 37  9  2  0  0  0  0
 37 29  1  0  0  0  0
 38 10  1  0  0  0  0
 38 11  1  0  0  0  0
 38 12  2  0  0  0  0
 38 30  1  0  0  0  0
 39 13  1  0  0  0  0
 39 14  1  0  0  0  0
 39 15  2  0  0  0  0
 39 31  1  0  0  0  0
 40 16  1  0  0  0  0
 40 17  1  0  0  0  0
 40 18  2  0  0  0  0
 40 32  1  0  0  0  0
 41 19  1  0  0  0  0
 41 20  1  0  0  0  0
 41 21  2  0  0  0  0
 41 35  1  0  0  0  0
 42 22  1  0  0  0  0
 42 23  1  0  0  0  0
 42 24  2  0  0  0  0
 42 36  1  0  0  0  0
 43 25  1  0  0  0  0
 43 26  2  0  0  0  0
 43 33  1  0  0  0  0
 43 35  1  0  0  0  0
 44 27  1  0  0  0  0
 44 28  2  0  0  0  0
 44 34  1  0  0  0  0
 44 36  1  0  0  0  0
  1 45  1  1  0  0  0
  2 46  1  6  0  0  0
  3 47  1  1  0  0  0
  4 48  1  6  0  0  0
  5 49  1  1  0  0  0
  6 50  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>
MMDBc0047897

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/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)/p-13/t1-,2-,3-,4-,5+,6-/m0/s1

> <INCHI_KEY>
HHQOOERQSFJGEP-ZSIQDKGESA-A

> <FORMULA>
C6H7O30P8

> <MOLECULAR_WEIGHT>
806.889

> <EXACT_MASS>
806.699441348

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
47.86921213184113

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-13

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
-5.367002798

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-13

> <JCHEM_PKA>
0.5806796980129527

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.1431702000845556

> <JCHEM_POLAR_SURFACE_AREA>
530.4100000000001

> <JCHEM_REFRACTIVITY>
108.17609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-FEB-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-FEB-16         0                                  
HETATM    1  C   UNK     0       1.334   1.258   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   2.028   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.282   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.282   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   1.258   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -1.052   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.231  -0.075   0.000  0.00  0.00           O-1
HETATM    8  O   UNK     0       4.771   2.592   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       5.335   0.488   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.104   3.005   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0       0.564   5.672   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0       2.667   5.109   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.127  -2.592   0.000  0.00  0.00           O-1
HETATM   14  O   UNK     0       4.208  -2.592   0.000  0.00  0.00           O-1
HETATM   15  O   UNK     0       2.667  -4.132   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -3.231   1.052   0.000  0.00  0.00           O-1
HETATM   17  O   UNK     0      -4.771  -1.616   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0      -5.335   0.488   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.335   6.649   0.000  0.00  0.00           O-1
HETATM   20  O   UNK     0      -4.771   4.545   0.000  0.00  0.00           O-1
HETATM   21  O   UNK     0      -3.231   7.212   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.667  -7.212   0.000  0.00  0.00           O-1
HETATM   23  O   UNK     0      -4.208  -5.672   0.000  0.00  0.00           O-1
HETATM   24  O   UNK     0      -1.127  -5.672   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.208   3.568   0.000  0.00  0.00           O-1
HETATM   26  O   UNK     0      -1.127   3.568   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.104  -2.028   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.564  -4.696   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667   2.028   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   3.568   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667  -1.052   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.667  -1.052   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.667   2.028   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000  -2.592   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.667   5.109   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.667  -4.132   0.000  0.00  0.00           O+0
HETATM   37  P   UNK     0       4.001   1.258   0.000  0.00  0.00           P+0
HETATM   38  P   UNK     0       1.334   4.338   0.000  0.00  0.00           P+0
HETATM   39  P   UNK     0       2.667  -2.592   0.000  0.00  0.00           P+0
HETATM   40  P   UNK     0      -4.001  -0.282   0.000  0.00  0.00           P+0
HETATM   41  P   UNK     0      -4.001   5.879   0.000  0.00  0.00           P+0
HETATM   42  P   UNK     0      -2.667  -5.672   0.000  0.00  0.00           P+0
HETATM   43  P   UNK     0      -2.667   3.568   0.000  0.00  0.00           P+0
HETATM   44  P   UNK     0      -1.334  -3.362   0.000  0.00  0.00           P+0
HETATM   45  H   UNK     0       1.334   2.798   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.334   2.798   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.334  -1.822   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.667   0.488   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.000   0.488   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.334  -1.822   0.000  0.00  0.00           H+0
CONECT    1    2    3   29   45                                             
CONECT    2    1    5   30   46                                             
CONECT    3    1    6   31   47                                             
CONECT    4    5    6   32   48                                             
CONECT    5    2    4   33   49                                             
CONECT    6    3    4   34   50                                             
CONECT    7   37                                                            
CONECT    8   37                                                            
CONECT    9   37                                                            
CONECT   10   38                                                            
CONECT   11   38                                                            
CONECT   12   38                                                            
CONECT   13   39                                                            
CONECT   14   39                                                            
CONECT   15   39                                                            
CONECT   16   40                                                            
CONECT   17   40                                                            
CONECT   18   40                                                            
CONECT   19   41                                                            
CONECT   20   41                                                            
CONECT   21   41                                                            
CONECT   22   42                                                            
CONECT   23   42                                                            
CONECT   24   42                                                            
CONECT   25   43                                                            
CONECT   26   43                                                            
CONECT   27   44                                                            
CONECT   28   44                                                            
CONECT   29    1   37                                                       
CONECT   30    2   38                                                       
CONECT   31    3   39                                                       
CONECT   32    4   40                                                       
CONECT   33    5   43                                                       
CONECT   34    6   44                                                       
CONECT   35   41   43                                                       
CONECT   36   42   44                                                       
CONECT   37    7    8    9   29                                             
CONECT   38   10   11   12   30                                             
CONECT   39   13   14   15   31                                             
CONECT   40   16   17   18   32                                             
CONECT   41   19   20   21   35                                             
CONECT   42   22   23   24   36                                             
CONECT   43   25   26   33   35                                             
CONECT   44   27   28   34   36                                             
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  100    0
END

Synonyms

Value	Source
(1R,3S,4S,5R,6S)-2,4,5,6-Tetrakis(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphate)]	ChEBI
3,5-(PP)2-IP4	ChEBI
(1R,3S,4S,5R,6S)-2,4,5,6-Tetrakis(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphoric acid)]	Generator
3,5-Bisdiphosphoinositol-1D-myo-inositol 2,3,4,6-tetrakisphosphoric acid	Generator
3,5-Bis(diphospho)-1D-myo-inositol 1,2,4,6-tetrakisphosphoric acid	Generator

Chemical Formula

C₆H₇O₃₀P₈

Average Molecular Weight

806.889

Monoisotopic Molecular Weight

806.699441348

IUPAC Name

{[(1R,2S,3S,4S,5S,6S)-3-{[hydroxy(phosphonatooxy)phosphoryl]oxy}-2,4,5,6-tetrakis(phosphonatooxy)cyclohexyl phosphonato]oxy}phosphonate

Traditional Name

[(1R,2S,3S,4S,5S,6S)-3-{[hydroxy(phosphonatooxy)phosphoryl]oxy}-2,4,5,6-tetrakis(phosphonatooxy)cyclohexyl phosphonato]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)OP([O-])([O-])=O)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(OP([O-])(=O)OP([O-])([O-])=O)[C@@]1([H])OP([O-])([O-])=O

InChI Identifier

InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/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)/p-13/t1-,2-,3-,4-,5+,6-/m0/s1

InChI Key

HHQOOERQSFJGEP-ZSIQDKGESA-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

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	28.4 g/L	ALOGPS
logP	1.07	ALOGPS
logP	-5.4	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	0.14	ChemAxon
Physiological Charge	-13	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	530.41 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	108.18 m³·mol⁻¹	ChemAxon
Polarizability	47.87 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000090-0d1b87d1d0ba76281c7b	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000001690-e6d1cfe0702d8492c49d	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ri-1300103910-dccfe8e1417bbc838534	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000000090-435e1f9f216600c8d23a	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0aor-2000101390-f798c56a23b58ae63888	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0059-9300003200-cf9864cfce206464e9c3	2016-09-14	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

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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	2	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

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

46173277

PDB ID

Not Available

ChEBI ID

62924

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
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 3,5-bisdiphosphoinositol-1D-myo-inositol 2,3,4,6-tetrakisphosphate (MMDBc0047897)

MOL for #<Metabolite:0x000055b76c853490>

3D MOL for #<Metabolite:0x000055b76c853490>

3D SDF for #<Metabolite:0x000055b76c853490>

3D-SDF for #<Metabolite:0x000055b76c853490>

PDB for #<Metabolite:0x000055b76c853490>

3D PDB for #<Metabolite:0x000055b76c853490>

SMILES for #<Metabolite:0x000055b76c853490>

INCHI for #<Metabolite:0x000055b76c853490>

Structure for #<Metabolite:0x000055b76c853490>

3D Structure for #<Metabolite:0x000055b76c853490>