MiMeDB: Showing metabocard for 1-Myo-inositol 1,2,3,4,5-pentakisphosphate (MMDBc0029794)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:41:54 UTC

Update Date

2022-08-31 17:17:17 UTC

Metabolite ID

MMDBc0029794

Metabolite Identification

Common Name

1-Myo-inositol 1,2,3,4,5-pentakisphosphate

Description

1-myo-inositol 1,2,3,4,5-pentakisphosphate is a member of the chemical class known as Inositol Phosphates. These are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 08131209052D          

 38 38  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 P   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
   -1.4289    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.6002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  2 23  1  1  0  0  0
  3 24  1  1  0  0  0
  4 25  1  1  0  0  0
  5 26  1  6  0  0  0
 27  6  1  0  0  0  0
 28  8  1  0  0  0  0
 28  9  1  0  0  0  0
 28 10  2  0  0  0  0
 28 23  1  0  0  0  0
 29 11  1  0  0  0  0
 29 12  1  0  0  0  0
 29 13  2  0  0  0  0
 29 24  1  0  0  0  0
 30 14  1  0  0  0  0
 30 15  1  0  0  0  0
 30 16  2  0  0  0  0
 30 25  1  0  0  0  0
 31 17  1  0  0  0  0
 31 18  1  0  0  0  0
 31 19  2  0  0  0  0
 31 26  1  0  0  0  0
 32 20  1  0  0  0  0
 32 21  1  0  0  0  0
 32 22  2  0  0  0  0
 32 27  1  0  0  0  0
 33  1  1  0  0  0  0
  2 34  1  6  0  0  0
  3 35  1  6  0  0  0
  4 36  1  6  0  0  0
  5 37  1  1  0  0  0
 38  6  1  0  0  0  0
M  CHG  8   8  -1   9  -1  11  -1  12  -1  14  -1  15  -1  17  -1  18  -1
M  CHG  2  20  -1  21  -1
M  END


  Mrv0541 08131209052D          

 38 38  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 P   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
   -1.4289    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.6002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  2 23  1  1  0  0  0
  3 24  1  1  0  0  0
  4 25  1  1  0  0  0
  5 26  1  6  0  0  0
 27  6  1  0  0  0  0
 28  8  1  0  0  0  0
 28  9  1  0  0  0  0
 28 10  2  0  0  0  0
 28 23  1  0  0  0  0
 29 11  1  0  0  0  0
 29 12  1  0  0  0  0
 29 13  2  0  0  0  0
 29 24  1  0  0  0  0
 30 14  1  0  0  0  0
 30 15  1  0  0  0  0
 30 16  2  0  0  0  0
 30 25  1  0  0  0  0
 31 17  1  0  0  0  0
 31 18  1  0  0  0  0
 31 19  2  0  0  0  0
 31 26  1  0  0  0  0
 32 20  1  0  0  0  0
 32 21  1  0  0  0  0
 32 22  2  0  0  0  0
 32 27  1  0  0  0  0
 33  1  1  0  0  0  0
  2 34  1  6  0  0  0
  3 35  1  6  0  0  0
  4 36  1  6  0  0  0
  5 37  1  1  0  0  0
 38  6  1  0  0  0  0
M  CHG  8   8  -1   9  -1  11  -1  12  -1  14  -1  15  -1  17  -1  18  -1
M  CHG  2  20  -1  21  -1
M  END
> <DATABASE_ID>
MMDBc0029794

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C1(O)[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@]1([H])OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1?,2-,3+,4-,5-,6?/m0/s1

> <INCHI_KEY>
CTPQAXVNYGZUAJ-LXOASSSBSA-D

> <FORMULA>
C6H7O21P5

> <MOLECULAR_WEIGHT>
569.976

> <EXACT_MASS>
569.816789846

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
35.61166486195795

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4S,6S)-2-hydroxy-3,4,5,6-tetrakis(phosphonatooxy)cyclohexyl phosphate

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
-4.399839808666667

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-10

> <JCHEM_PKA>
0.6363247192687775

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.1881270613850381

> <JCHEM_POLAR_SURFACE_AREA>
382.3300000000001

> <JCHEM_REFRACTIVITY>
78.92250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4S,6S)-2-hydroxy-3,4,5,6-tetrakis(phosphonatooxy)cyclohexyl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   15  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   16  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   19  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   21  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   22  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   29  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   30  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   32  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   33  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    2    3    7   33                                             
CONECT    2    1    4   23   34                                             
CONECT    3    1    5   24   35                                             
CONECT    4    2    6   25   36                                             
CONECT    5    3    6   26   37                                             
CONECT    6    4    5   27   38                                             
CONECT    7    1                                                            
CONECT    8   28                                                            
CONECT    9   28                                                            
CONECT   10   28                                                            
CONECT   11   29                                                            
CONECT   12   29                                                            
CONECT   13   29                                                            
CONECT   14   30                                                            
CONECT   15   30                                                            
CONECT   16   30                                                            
CONECT   17   31                                                            
CONECT   18   31                                                            
CONECT   19   31                                                            
CONECT   20   32                                                            
CONECT   21   32                                                            
CONECT   22   32                                                            
CONECT   23    2   28                                                       
CONECT   24    3   29                                                       
CONECT   25    4   30                                                       
CONECT   26    5   31                                                       
CONECT   27    6   32                                                       
CONECT   28    8    9   10   23                                             
CONECT   29   11   12   13   24                                             
CONECT   30   14   15   16   25                                             
CONECT   31   17   18   19   26                                             
CONECT   32   20   21   22   27                                             
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   76    0
END

Synonyms

Value	Source
1-Myo-inositol 1,2,3,4,5-pentakisphosphoric acid	Generator

Molecular Formula

C₆H₇O₂₁P₅

Average Mass

569.976

Monoisotopic Mass

569.816789846

IUPAC Name

(1S,3R,4S,6S)-2-hydroxy-3,4,5,6-tetrakis(phosphonatooxy)cyclohexyl phosphate

Traditional Name

(1S,3R,4S,6S)-2-hydroxy-3,4,5,6-tetrakis(phosphonatooxy)cyclohexyl phosphate

CAS Registry Number

Not Available

SMILES

[H]C1(O)[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@]1([H])OP([O-])([O-])=O

InChI Identifier

InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1?,2-,3+,4-,5-,6?/m0/s1

InChI Key

CTPQAXVNYGZUAJ-LXOASSSBSA-D

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
Cyclohexanol
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Secondary alcohol
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	41.5 g/L	ALOGPS
logP	0.44	ALOGPS
logP	-4.4	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	0.19	ChemAxon
Physiological Charge	-10	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	382.33 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	78.92 m³·mol⁻¹	ChemAxon
Polarizability	35.61 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	splash10-00di-0000090000-9e6779036d656724ed57	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000090000-0cb17b1524a85573b6d1	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0076-5690710000-3d4abf8e1fb362d3cf10	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000090000-2f5ed0a6ca1f609b72b7	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0010390000-a9109b4a0e16cf4a8b3e	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100010000-b980adb801be90713796	2015-09-15	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

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
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	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

25246002

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 ]

Showing metabocard for 1-Myo-inositol 1,2,3,4,5-pentakisphosphate (MMDBc0029794)

MOL for #<Metabolite:0x00007fecaf390730>

3D MOL for #<Metabolite:0x00007fecaf390730>

3D SDF for #<Metabolite:0x00007fecaf390730>

3D-SDF for #<Metabolite:0x00007fecaf390730>

PDB for #<Metabolite:0x00007fecaf390730>

3D PDB for #<Metabolite:0x00007fecaf390730>

SMILES for #<Metabolite:0x00007fecaf390730>

INCHI for #<Metabolite:0x00007fecaf390730>

Structure for #<Metabolite:0x00007fecaf390730>

3D Structure for #<Metabolite:0x00007fecaf390730>