MiMeDB: Showing metabocard for 3-diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphate (MMDBc0047895)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:47:59 UTC

Update Date

2022-09-01 02:00:41 UTC

Metabolite ID

MMDBc0047895

Metabolite Identification

Common Name

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

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv1572002031623042D          

 40 40  0  0  0  0            999 V2000
    0.0000    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.3240    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    2.3240    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.1490    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2615    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.4529    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.6740    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.3884    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269   -0.6740    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.6259    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.6259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -2.6259    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.9759    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.9759    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8009    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.0865    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.8009    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8578    0.6740    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.7365    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    2.0220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    3.4509    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    3.1490    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
  1 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  CHG  8  10  -1  11  -1  15  -1  16  -1  20  -1  25  -1  29  -1  30  -1
M  CHG  4  34  -1  35  -1  39  -1  40  -1
M  END


  Mrv1572002031623042D          

 40 40  0  0  0  0            999 V2000
    0.0000    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.3240    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    2.3240    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.1490    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2615    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.4529    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.6740    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.3884    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269   -0.6740    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.6259    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.6259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -2.6259    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.9759    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.9759    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8009    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.0865    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.8009    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8578    0.6740    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.7365    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    2.0220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    3.4509    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    3.1490    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
  1 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  CHG  8  10  -1  11  -1  15  -1  16  -1  20  -1  25  -1  29  -1  30  -1
M  CHG  4  34  -1  35  -1  39  -1  40  -1
M  END
> <DATABASE_ID>
MMDBc0047895

> <DATABASE_NAME>
MIME

> <SMILES>
OP([O-])(=O)OP([O-])(=O)OC1C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C1OP([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-12

> <INCHI_KEY>
UPHPWXPNZIOZJL-UHFFFAOYSA-B

> <FORMULA>
C6H7O27P7

> <MOLECULAR_WEIGHT>
727.918

> <EXACT_MASS>
727.74038691

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
43.820386845623695

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hydrogen {[2,3,4,5,6-pentakis(phosphonatooxy)cyclohexyl phosphonato]oxy}phosphonate

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
-4.945204319

> <ALOGPS_LOGS>
-1.44

> <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>
481.05

> <JCHEM_REFRACTIVITY>
98.4249

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydrogen [2,3,4,5,6-pentakis(phosphonatooxy)cyclohexyl phosphonato]oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-FEB-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-FEB-16         0                                  
HETATM    1  C   UNK     0       0.000   2.798   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.028   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   0.488   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.282   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   0.488   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.028   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.667   2.798   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0      -2.667   4.338   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      -1.127   4.338   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -4.207   4.338   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0      -2.667   5.878   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0      -2.667  -0.282   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0      -4.001   0.488   0.000  0.00  0.00           P+0
HETATM   14  O   UNK     0      -3.231   1.822   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -4.771  -0.845   0.000  0.00  0.00           O-1
HETATM   16  O   UNK     0      -5.335   1.258   0.000  0.00  0.00           O-1
HETATM   17  O   UNK     0       0.000  -1.822   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      -1.334  -2.592   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      -0.564  -3.925   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.104  -1.258   0.000  0.00  0.00           O-1
HETATM   21  O   UNK     0      -2.667  -3.362   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0      -2.667  -4.902   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0      -2.667  -6.442   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.127  -4.902   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.207  -4.902   0.000  0.00  0.00           O-1
HETATM   26  O   UNK     0       2.667  -0.282   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0       2.667  -1.822   0.000  0.00  0.00           P+0
HETATM   28  O   UNK     0       1.127  -1.822   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.207  -1.822   0.000  0.00  0.00           O-1
HETATM   30  O   UNK     0       2.667  -3.362   0.000  0.00  0.00           O-1
HETATM   31  O   UNK     0       2.667   2.798   0.000  0.00  0.00           O+0
HETATM   32  P   UNK     0       4.001   2.028   0.000  0.00  0.00           P+0
HETATM   33  O   UNK     0       3.231   0.694   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.771   3.362   0.000  0.00  0.00           O-1
HETATM   35  O   UNK     0       5.335   1.258   0.000  0.00  0.00           O-1
HETATM   36  O   UNK     0       0.000   4.338   0.000  0.00  0.00           O+0
HETATM   37  P   UNK     0       1.334   5.108   0.000  0.00  0.00           P+0
HETATM   38  O   UNK     0       2.104   3.774   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.564   6.442   0.000  0.00  0.00           O-1
HETATM   40  O   UNK     0       2.667   5.878   0.000  0.00  0.00           O-1
CONECT    1    2    6   36                                                  
CONECT    2    1    3   31                                                  
CONECT    3    2    4   26                                                  
CONECT    4    3    5   17                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    5   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    4   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26    3   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31    2   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36    1   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   80    0
END

Synonyms

Value	Source
3-Diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphoric acid	Generator

Molecular Formula

C₆H₇O₂₇P₇

Average Mass

727.918

Monoisotopic Mass

727.74038691

IUPAC Name

hydrogen {[2,3,4,5,6-pentakis(phosphonatooxy)cyclohexyl phosphonato]oxy}phosphonate

Traditional Name

hydrogen [2,3,4,5,6-pentakis(phosphonatooxy)cyclohexyl phosphonato]oxyphosphonate

CAS Registry Number

Not Available

SMILES

OP([O-])(=O)OP([O-])(=O)OC1C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C1OP([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-12

InChI Key

UPHPWXPNZIOZJL-UHFFFAOYSA-B

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
Organic anion
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

a diphospho-1D-myo-inositol pentakisphosphate (CPD-11937 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	34.1 g/L	ALOGPS
logP	0.84	ALOGPS
logP	-4.9	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	0.14	ChemAxon
Physiological Charge	-12	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	481.05 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	98.42 m³·mol⁻¹	ChemAxon
Polarizability	43.82 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	splash10-004i-0000000900-b22f390e884c5f52b093	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01b9-1000006900-cb402f82540d9424fe54	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-2200139100-42ab8887b8b82512c33e	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000000900-7916ddbea7730893e56f	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-1000022900-3a2242bdecbb63b72220	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-005a-9100001000-e30f746e41241013007a	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

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	2	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	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

75144451

PDB ID

Not Available

ChEBI ID

Not Available

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-diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphate (MMDBc0047895)

MOL for #<Metabolite:0x00007feca541e5d0>

3D MOL for #<Metabolite:0x00007feca541e5d0>

3D SDF for #<Metabolite:0x00007feca541e5d0>

3D-SDF for #<Metabolite:0x00007feca541e5d0>

PDB for #<Metabolite:0x00007feca541e5d0>

3D PDB for #<Metabolite:0x00007feca541e5d0>

SMILES for #<Metabolite:0x00007feca541e5d0>

INCHI for #<Metabolite:0x00007feca541e5d0>

Structure for #<Metabolite:0x00007feca541e5d0>

3D Structure for #<Metabolite:0x00007feca541e5d0>