MiMeDB: Showing metabocard for 1D-myo-Inositol 2-phosphate (MMDBc0057125)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-10-17 19:13:10 UTC

Update Date

2022-10-17 19:13:10 UTC

Metabolite ID

MMDBc0057125

Metabolite Identification

Common Name

1D-myo-Inositol 2-phosphate

Description

[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]phosphonic acid 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. Based on a literature review a small amount of articles have been published on [(2,3,4,5,6-pentahydroxycyclohexyl)oxy]phosphonic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0253493
     RDKit          3D
Inositol 2-phosphate
 29 29  0  0  0  0  0  0  0  0999 V2000
    3.3099   -0.5344    1.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529   -0.4332   -0.2350 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.4927   -1.9791   -0.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303    0.6482   -0.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047    0.0655   -0.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -0.3819    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3516   -1.3193   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -2.0573    0.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425   -0.6075   -1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105   -1.5285   -1.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725    0.5334   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0670    0.1586    0.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371    1.4216    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718    2.4416    0.9645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202    0.7042    1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    1.5995    1.6717 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3834   -2.0460   -1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495    0.7300   -1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -1.0152    1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596   -1.9749   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4928   -1.4260    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -0.1768   -2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194   -1.0126   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    1.1487   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5527   -0.6494    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764    1.8974   -0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833    3.2299    0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708    0.2352    1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380    2.3282    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  6  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
M  END


  Mrv1652308312118262D          

 16 16  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  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
    0.0000    0.8250    0.0000 C   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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -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  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  3 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0057125

> <DATABASE_NAME>
MIME

> <SMILES>
OC1C(O)C(O)C(OP(O)(O)=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)

> <INCHI_KEY>
INAPMGSXUVUWAF-UHFFFAOYSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.135

> <EXACT_MASS>
260.029718997

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.592578978245378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-1.98

> <JCHEM_LOGP>
-3.9055756833333333

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.194111788919007

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1625722061585555

> <JCHEM_PKA_STRONGEST_BASIC>
-3.645813019693807

> <JCHEM_POLAR_SURFACE_AREA>
167.91

> <JCHEM_REFRACTIVITY>
46.64789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.95e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
inositol monophosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253493
     RDKit          3D
Inositol 2-phosphate
 29 29  0  0  0  0  0  0  0  0999 V2000
    3.3099   -0.5344    1.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529   -0.4332   -0.2350 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.4927   -1.9791   -0.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303    0.6482   -0.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047    0.0655   -0.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -0.3819    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3516   -1.3193   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -2.0573    0.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425   -0.6075   -1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105   -1.5285   -1.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725    0.5334   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0670    0.1586    0.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371    1.4216    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718    2.4416    0.9645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202    0.7042    1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    1.5995    1.6717 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3834   -2.0460   -1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495    0.7300   -1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -1.0152    1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596   -1.9749   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4928   -1.4260    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -0.1768   -2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194   -1.0126   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    1.1487   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5527   -0.6494    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764    1.8974   -0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833    3.2299    0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708    0.2352    1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380    2.3282    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  6  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
M  END

HEADER    PROTEIN                                 31-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-AUG-21         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   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   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0      -0.000  -3.080   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.770  -4.414   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.770  -1.746   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    6   16                                                  
CONECT    2    1    3   15                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    3                                                            
CONECT   15    2                                                            
CONECT   16    1                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0253493
HETATM    1  O1  UNL     1       3.310  -0.534   1.283  1.00  0.00           O  
HETATM    2  P1  UNL     1       3.153  -0.433  -0.235  1.00  0.00           P  
HETATM    3  O2  UNL     1       3.493  -1.979  -0.836  1.00  0.00           O  
HETATM    4  O3  UNL     1       4.330   0.648  -0.764  1.00  0.00           O  
HETATM    5  O4  UNL     1       1.605   0.066  -0.545  1.00  0.00           O  
HETATM    6  C1  UNL     1       0.643  -0.382   0.330  1.00  0.00           C  
HETATM    7  C2  UNL     1      -0.352  -1.319  -0.313  1.00  0.00           C  
HETATM    8  O5  UNL     1      -0.939  -2.057   0.719  1.00  0.00           O  
HETATM    9  C3  UNL     1      -1.442  -0.607  -1.055  1.00  0.00           C  
HETATM   10  O6  UNL     1      -2.410  -1.528  -1.490  1.00  0.00           O  
HETATM   11  C4  UNL     1      -2.072   0.533  -0.326  1.00  0.00           C  
HETATM   12  O7  UNL     1      -3.067   0.159   0.566  1.00  0.00           O  
HETATM   13  C5  UNL     1      -1.037   1.422   0.265  1.00  0.00           C  
HETATM   14  O8  UNL     1      -1.672   2.442   0.965  1.00  0.00           O  
HETATM   15  C6  UNL     1      -0.020   0.704   1.111  1.00  0.00           C  
HETATM   16  O9  UNL     1       0.868   1.600   1.672  1.00  0.00           O  
HETATM   17  H1  UNL     1       4.383  -2.046  -1.232  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.349   0.730  -1.743  1.00  0.00           H  
HETATM   19  H3  UNL     1       1.207  -1.015   1.080  1.00  0.00           H  
HETATM   20  H4  UNL     1       0.160  -1.975  -1.048  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.493  -1.426   1.239  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.024  -0.177  -2.014  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.219  -1.013  -1.759  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.607   1.149  -1.112  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.553  -0.649   0.288  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.476   1.897  -0.582  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.883   3.230   0.385  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.571   0.235   1.965  1.00  0.00           H  
HETATM   29  H13 UNL     1       0.338   2.328   2.084  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   17
CONECT    4   18
CONECT    5    6
CONECT    6    7   15   19
CONECT    7    8    9   20
CONECT    8   21
CONECT    9   10   11   22
CONECT   10   23
CONECT   11   12   13   24
CONECT   12   25
CONECT   13   14   15   26
CONECT   14   27
CONECT   15   16   28
CONECT   16   29
END

HMDB0253493
     RDKit          3D
Inositol 2-phosphate
 29 29  0  0  0  0  0  0  0  0999 V2000
    3.3099   -0.5344    1.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529   -0.4332   -0.2350 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.4927   -1.9791   -0.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303    0.6482   -0.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047    0.0655   -0.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -0.3819    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3516   -1.3193   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -2.0573    0.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425   -0.6075   -1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105   -1.5285   -1.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725    0.5334   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0670    0.1586    0.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371    1.4216    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718    2.4416    0.9645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202    0.7042    1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    1.5995    1.6717 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3834   -2.0460   -1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495    0.7300   -1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -1.0152    1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596   -1.9749   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4928   -1.4260    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -0.1768   -2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194   -1.0126   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    1.1487   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5527   -0.6494    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764    1.8974   -0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833    3.2299    0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708    0.2352    1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380    2.3282    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  6  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
M  END

Synonyms

Value	Source
[(2,3,4,5,6-Pentahydroxycyclohexyl)oxy]phosphonate	Generator
(2,3,4,5,6-Pentahydroxycyclohexyl) dihydrogen phosphoric acid	Generator
D-Myo-inositol-3-phosphate	MeSH, HMDB
Inositol 3-phosphate	MeSH, HMDB
Inositol 3-phosphate, (-)-isomer	MeSH, HMDB
Myoinositol 3-phosphate	MeSH, HMDB

Molecular Formula

C₆H₁₃O₉P

Average Mass

260.135

Monoisotopic Mass

260.029718997

IUPAC Name

[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]phosphonic acid

Traditional Name

inositol monophosphate

CAS Registry Number

Not Available

SMILES

OC1C(O)C(O)C(OP(O)(O)=O)C(O)C1O

InChI Identifier

InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)

InChI Key

INAPMGSXUVUWAF-UHFFFAOYSA-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
Monoalkyl phosphate
Cyclohexanol
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Secondary alcohol
Polyol
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	39.5 g/L	ALOGPS
logP	-2	ALOGPS
logP	-3.9	ChemAxon
logS	-0.82	ALOGPS
pKa (Strongest Acidic)	1.16	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	167.91 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	46.65 m³·mol⁻¹	ChemAxon
Polarizability	20.59 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	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 (Non-derivatized) - 70eV, Positive	splash10-0005-9650000000-8feb65965bdf1456b458	2021-09-23	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0090000000-89fa9427c518aa95bbd0	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0190000000-fa4c1ecfe995d290a153	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9100000000-fc4055901243469636ad	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-05d6010bb4bbf2b0c228	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6s-9280000000-69bd06f4ab8866ad9db1	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004j-9000000000-f3e6675946c65f8f8f07	2021-10-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-10-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-10-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-10-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-10-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-10-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-10-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-10-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-10-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-10-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-10-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-10-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-10-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-10-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-10-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-10-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-10-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-10-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-10-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-10-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-10-12	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

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0254975

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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

Showing metabocard for 1D-myo-Inositol 2-phosphate (MMDBc0057125)

MOL for #<Metabolite:0x00007fdb2daae258>

3D MOL for #<Metabolite:0x00007fdb2daae258>

3D SDF for #<Metabolite:0x00007fdb2daae258>

3D-SDF for #<Metabolite:0x00007fdb2daae258>

PDB for #<Metabolite:0x00007fdb2daae258>

3D PDB for #<Metabolite:0x00007fdb2daae258>

SMILES for #<Metabolite:0x00007fdb2daae258>

INCHI for #<Metabolite:0x00007fdb2daae258>

Structure for #<Metabolite:0x00007fdb2daae258>

3D Structure for #<Metabolite:0x00007fdb2daae258>