MiMeDB: Showing metabocard for 4-Diphospho-1D-myo-inositol pentakisphosphate (MMDBc0033009)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:30:57 UTC

Update Date

2025-10-07 16:07:53 UTC

Metabolite ID

MMDBc0033009

Metabolite Identification

Common Name

4-Diphospho-1D-myo-inositol pentakisphosphate

Description

4-Diphospho-1D-myo-inositol pentakisphosphate is a member of the inositol phosphate chemical class. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its biological significance and functions.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241222222D          

 40 40  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  1  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   -0.8250    0.0000 C   0  0  2  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  1  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4288   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.0624    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6499    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -3.3000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -4.1250    0.0000 O   0  0  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
    0.7144   -3.7125    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
M  END


  Mrv0541 02241222222D          

 40 40  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  1  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   -0.8250    0.0000 C   0  0  2  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  1  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4288   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.0624    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6499    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -3.3000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -4.1250    0.0000 O   0  0  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
    0.7144   -3.7125    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
M  END
> <DATABASE_ID>
MMDBc0033009

> <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)=O)[C@H]1OP(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)/t1-,2-,3-,4+,5-,6-/m0/s1

> <INCHI_KEY>
UPHPWXPNZIOZJL-CNWJWELYSA-N

> <FORMULA>
C6H19O27P7

> <MOLECULAR_WEIGHT>
740.0152

> <EXACT_MASS>
739.827700986

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
46.875292992332746

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
-4.945204319

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-12

> <JCHEM_PKA>
0.5803373082352423

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.1432035931677449

> <JCHEM_POLAR_SURFACE_AREA>
447.0900000000001

> <JCHEM_REFRACTIVITY>
111.88530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2S,3S,4R,5S,6S)-3-{[hydroxy(phosphonooxy)phosphoryl]oxy}-2,4,5,6-tetrakis(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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -1.540   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       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   3.080   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.667   3.080   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      -4.001   0.770   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0      -2.667  -3.080   0.000  0.00  0.00           P+0
HETATM   28  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   29  P   UNK     0       1.334  -3.850   0.000  0.00  0.00           P+0
HETATM   30  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   31  P   UNK     0      -1.334   3.850   0.000  0.00  0.00           P+0
HETATM   32  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   33  P   UNK     0       2.667   3.080   0.000  0.00  0.00           P+0
HETATM   34  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   35  P   UNK     0       4.001  -0.770   0.000  0.00  0.00           P+0
HETATM   36  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   37  P   UNK     0      -0.000  -6.160   0.000  0.00  0.00           P+0
HETATM   38  O   UNK     0      -0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.334  -6.930   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                                                            
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                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   80    0
END

Synonyms

Value	Source
4-Diphospho-1D-myo-inositol pentakisphosphoric acid	Generator

Molecular Formula

C₆H₁₉O₂₇P₇

Average Mass

740.0152

Monoisotopic Mass

739.827700986

IUPAC Name

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

Traditional Name

[(1S,2S,3S,4R,5S,6S)-3-{[hydroxy(phosphonooxy)phosphoryl]oxy}-2,4,5,6-tetrakis(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)=O)[C@H]1OP(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)/t1-,2-,3-,4+,5-,6-/m0/s1

InChI Key

UPHPWXPNZIOZJL-CNWJWELYSA-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

myo-inositol pentakisphosphate (CHEBI:53064 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	14 g/L	ALOGPS
logP	0.35	ALOGPS
logP	-4.9	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	0.14	ChemAxon
Physiological Charge	-12	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	447.09 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	111.89 m³·mol⁻¹	ChemAxon
Polarizability	46.88 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_2_12) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ox-2200039500-ca3324ec34611cb741e8	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ox-1100019100-a4bf41f87596bb42e4aa	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dl-3200592000-718743d53ee9b1a54936	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002r-4100001900-58fc5d06ef574febc5fc	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-9300013300-99dcc5e94c530a9c5edd	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-7891e87bda74c3a75d76	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)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

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	1081.3
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	1026.7
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (void)	2025-10-24	69.4
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	309.3
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	405.6
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	397.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (void)	2025-10-24	434.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	1688.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	1271.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	253.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	1111.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	262.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	4.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	1135.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	1828.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	143.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	649.8
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	691.0
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	696.9

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_1	C[Si](C)(C)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)O)[C@H]1OP(=O)(O)O	standard non polar	2025-10-24	690.71
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_2	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](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]1OP(=O)(O)O	standard non polar	2025-10-24	784.318
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_3	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)OP(=O)(O)O	standard non polar	2025-10-24	1172.91
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_4	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)OP(=O)(O)O	standard non polar	2025-10-24	2414.88
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_5	C[Si](C)(C)OP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	standard non polar	2025-10-24	1905.14
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_6	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)OP(=O)(O)O	standard non polar	2025-10-24	1742.86
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_7	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](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]1OP(=O)(O)O	standard non polar	2025-10-24	2547.69
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_8	C[Si](C)(C)OP(=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)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C	standard non polar	2025-10-24	1985.49
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_9	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	standard non polar	2025-10-24	2454.48
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_10	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)OP(=O)(O)O	standard non polar	2025-10-24	2168.77
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_11	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	standard non polar	2025-10-24	1947.25
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_12	C[Si](C)(C)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[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	standard non polar	2025-10-24	3139.35
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_13	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	standard non polar	2025-10-24	1975.2
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_14	C[Si](C)(C)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)O)[C@H]1OP(=O)(O)O[Si](C)(C)C	standard non polar	2025-10-24	1105.62
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_15	C[Si](C)(C)OP(=O)(O[C@H]1[C@@H](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]1OP(=O)(O)O)O[Si](C)(C)C	standard non polar	2025-10-24	988.273
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_16	C[Si](C)(C)OP(=O)(O)O[C@@H]1[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)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	standard non polar	2025-10-24	3056.43
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_17	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)OP(=O)(O)O)[C@H]1OP(=O)(O)O	standard non polar	2025-10-24	2379.33
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_18	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@H]1OP(=O)(O)O	standard non polar	2025-10-24	2680.25
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_19	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](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[Si](C)(C)C)[C@H]1OP(=O)(O)O	standard non polar	2025-10-24	1627.39
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_20	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](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]1OP(=O)(O)O[Si](C)(C)C	standard non polar	2025-10-24	1202.13
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_21	C[Si](C)(C)OP(=O)(O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)OP(=O)(O)O)O[Si](C)(C)C	standard non polar	2025-10-24	1564.94
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_22	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)OP(=O)(O)O	standard non polar	2025-10-24	2489.72
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_23	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1OP(=O)(O)OP(=O)(O)O	standard non polar	2025-10-24	1806.45
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_24	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	standard non polar	2025-10-24	2292.49
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_25	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	standard non polar	2025-10-24	2250.48
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_26	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H]1OP(=O)(O)O	standard non polar	2025-10-24	2645.06
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_27	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	standard non polar	2025-10-24	1907.63
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_28	C[Si](C)(C)OP(=O)(O)OP(=O)(O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C	standard non polar	2025-10-24	2569.47
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_29	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	standard non polar	2025-10-24	2472.07
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_30	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](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[Si](C)(C)C)[C@@H]1OP(=O)(O)O	standard non polar	2025-10-24	1648.89
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_31	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	standard non polar	2025-10-24	2229.25
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_32	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)OP(=O)(O)O)O[Si](C)(C)C	standard non polar	2025-10-24	2108.02
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_33	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](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]1OP(=O)(O)O[Si](C)(C)C	standard non polar	2025-10-24	1393.21
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_34	C[Si](C)(C)OP(=O)(O[C@H]1[C@H](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]1OP(=O)(O)O)O[Si](C)(C)C	standard non polar	2025-10-24	2328.28
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_1	C[Si](C)(C)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)O)[C@H]1OP(=O)(O)O	standard polar	2025-10-24	1619.8
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_2	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](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]1OP(=O)(O)O	standard polar	2025-10-24	3237.29
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_3	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)OP(=O)(O)O	standard polar	2025-10-24	1070.27
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_4	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)OP(=O)(O)O	standard polar	2025-10-24	2890.61
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_5	C[Si](C)(C)OP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	standard polar	2025-10-24	1688.1
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_6	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)OP(=O)(O)O	standard polar	2025-10-24	2727.42
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_7	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](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]1OP(=O)(O)O	standard polar	2025-10-24	1577.35
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_8	C[Si](C)(C)OP(=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)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C	standard polar	2025-10-24	2193.37
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_9	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	standard polar	2025-10-24	3237.1
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_10	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)OP(=O)(O)O	standard polar	2025-10-24	1960.57
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_11	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	standard polar	2025-10-24	1795.39
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_12	C[Si](C)(C)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[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	standard polar	2025-10-24	3074.85
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_13	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	standard polar	2025-10-24	1041.95
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_14	C[Si](C)(C)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)O)[C@H]1OP(=O)(O)O[Si](C)(C)C	standard polar	2025-10-24	2296.83
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_15	C[Si](C)(C)OP(=O)(O[C@H]1[C@@H](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]1OP(=O)(O)O)O[Si](C)(C)C	standard polar	2025-10-24	1843.92
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_16	C[Si](C)(C)OP(=O)(O)O[C@@H]1[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)O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	standard polar	2025-10-24	3071.89
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_17	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)OP(=O)(O)O)[C@H]1OP(=O)(O)O	standard polar	2025-10-24	2757.5
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_18	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@H]1OP(=O)(O)O	standard polar	2025-10-24	1623.23
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_19	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](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[Si](C)(C)C)[C@H]1OP(=O)(O)O	standard polar	2025-10-24	2619.25
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_20	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](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]1OP(=O)(O)O[Si](C)(C)C	standard polar	2025-10-24	2982.59
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_21	C[Si](C)(C)OP(=O)(O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)OP(=O)(O)O)O[Si](C)(C)C	standard polar	2025-10-24	1990.55
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_22	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)OP(=O)(O)O	standard polar	2025-10-24	2713.88
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_23	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@@H]1OP(=O)(O)OP(=O)(O)O	standard polar	2025-10-24	3335.95
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_24	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	standard polar	2025-10-24	1469.34
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_25	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	standard polar	2025-10-24	3206.86
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_26	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H]1OP(=O)(O)O	standard polar	2025-10-24	2592.72
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_27	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	standard polar	2025-10-24	755.021
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_28	C[Si](C)(C)OP(=O)(O)OP(=O)(O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)O[Si](C)(C)C	standard polar	2025-10-24	3100.87
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_29	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O	standard polar	2025-10-24	1337.24
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_30	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](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[Si](C)(C)C)[C@@H]1OP(=O)(O)O	standard polar	2025-10-24	2538.93
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_31	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)OP(=O)(O)O[Si](C)(C)C	standard polar	2025-10-24	3073.34
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_32	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)OP(=O)(O)O)O[Si](C)(C)C	standard polar	2025-10-24	1729.07
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_33	C[Si](C)(C)OP(=O)(O)O[C@H]1[C@H](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]1OP(=O)(O)O[Si](C)(C)C	standard polar	2025-10-24	1466.43
Gas Chromatography	4-Diphospho-1D-myo-inositol pentakisphosphate_TMS_34	C[Si](C)(C)OP(=O)(O[C@H]1[C@H](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]1OP(=O)(O)O)O[Si](C)(C)C	standard polar	2025-10-24	2143.0

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	1	Human feces; Human saliva	Unknown

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

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

Not Available

PDB ID

Not Available

ChEBI ID

53064

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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-Diphospho-1D-myo-inositol pentakisphosphate (MMDBc0033009)

MOL for #<Metabolite:0x00007f9aa8e5d4c8>

3D MOL for #<Metabolite:0x00007f9aa8e5d4c8>

3D SDF for #<Metabolite:0x00007f9aa8e5d4c8>

3D-SDF for #<Metabolite:0x00007f9aa8e5d4c8>

PDB for #<Metabolite:0x00007f9aa8e5d4c8>

3D PDB for #<Metabolite:0x00007f9aa8e5d4c8>

SMILES for #<Metabolite:0x00007f9aa8e5d4c8>

INCHI for #<Metabolite:0x00007f9aa8e5d4c8>

Structure for #<Metabolite:0x00007f9aa8e5d4c8>

3D Structure for #<Metabolite:0x00007f9aa8e5d4c8>