MiMeDB: Showing metabocard for D-Sorbitol 6-phosphate (MMDBc0049983)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:47:34 UTC

Update Date

2022-09-01 02:17:45 UTC

Metabolite ID

MMDBc0049983

Metabolite Identification

Common Name

D-Sorbitol 6-phosphate

Description

Sorbitol 6-phosphate (Sor6P) is an intermediate in sorbitol biosynthesis. It is a competitive inhibitor for both cytosolic and chloroplastic PGIs with a K(i) of 61 and 40muM, respectively. PMID: 18242768 .

Structure

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

HMDB0005831
     RDKit          3D
Sorbitol-6-phosphate
 31 30  0  0  0  0  0  0  0  0999 V2000
    4.8598    0.4127   -1.7939 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342    0.1466   -0.3068 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.7308   -1.5140   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8752    0.9313    0.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564    0.7906    0.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0890    0.0177   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155    0.6875    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850    0.7411    1.6163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344   -0.1744   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1247   -1.4556    0.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676    0.3583    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7577    0.4508    1.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751   -0.4957   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363   -0.6280   -1.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1028    0.1520    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1505   -0.6450   -0.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0750   -1.9666   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238    1.8880    0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415   -1.0161    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944   -0.0372   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980    1.6958   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516   -0.1708    1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114   -0.2855   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723   -2.1062   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826    1.3793   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469    1.3550    2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087   -1.4836    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3482    0.0196   -2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1685    0.3143    1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467    1.1428   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8957   -0.5046    0.3105 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
  3 17  1  0
  4 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 15 30  1  0
 16 31  1  0
M  END


  Mrv0541 02231220302D          

 16 15  0  0  0  0            999 V2000
   10.1627   -3.6056    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.0205   -4.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7349   -2.3681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3060   -2.3681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4494   -4.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8771   -3.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8784   -3.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7502   -2.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4482   -4.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5751   -4.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0205   -3.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7349   -3.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3060   -3.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4494   -3.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5916   -3.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1639   -3.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0049983

> <DATABASE_NAME>
MIME

> <SMILES>
OCC(O)C(O)C(O)C(O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)

> <INCHI_KEY>
GACTWZZMVMUKNG-UHFFFAOYSA-N

> <FORMULA>
C6H15O9P

> <MOLECULAR_WEIGHT>
262.1517

> <EXACT_MASS>
262.04536859

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
21.73004620003534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.32

> <JCHEM_LOGP>
-3.8535848799999997

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.51775442851501

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4919441062189174

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742116175053397

> <JCHEM_POLAR_SURFACE_AREA>
167.91

> <JCHEM_REFRACTIVITY>
49.276500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2,3,4,5,6-pentahydroxyhexyl)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0005831
     RDKit          3D
Sorbitol-6-phosphate
 31 30  0  0  0  0  0  0  0  0999 V2000
    4.8598    0.4127   -1.7939 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342    0.1466   -0.3068 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.7308   -1.5140   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8752    0.9313    0.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564    0.7906    0.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0890    0.0177   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155    0.6875    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850    0.7411    1.6163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344   -0.1744   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1247   -1.4556    0.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676    0.3583    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7577    0.4508    1.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751   -0.4957   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363   -0.6280   -1.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1028    0.1520    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1505   -0.6450   -0.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0750   -1.9666   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238    1.8880    0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415   -1.0161    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944   -0.0372   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980    1.6958   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516   -0.1708    1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114   -0.2855   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723   -2.1062   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826    1.3793   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469    1.3550    2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087   -1.4836    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3482    0.0196   -2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1685    0.3143    1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467    1.1428   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8957   -0.5046    0.3105 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
  3 17  1  0
  4 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 15 30  1  0
 16 31  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  P   UNK     0      18.970  -6.730   0.000  0.00  0.00           P+0
HETATM    2  O   UNK     0      24.305  -8.270   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      25.638  -4.420   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      22.971  -4.420   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      26.972  -8.270   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      20.304  -5.960   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      29.640  -6.730   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      18.200  -5.397   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      17.637  -7.500   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      19.740  -8.064   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      24.305  -6.730   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.638  -5.960   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.971  -5.960   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.972  -6.730   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.638  -6.730   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.306  -5.960   0.000  0.00  0.00           C+0
CONECT    1    6    8    9   10                                             
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   13                                                            
CONECT    5   14                                                            
CONECT    6    1   15                                                       
CONECT    7   16                                                            
CONECT    8    1                                                            
CONECT    9    1                                                            
CONECT   10    1                                                            
CONECT   11    2   12   13                                                  
CONECT   12    3   11   14                                                  
CONECT   13    4   11   15                                                  
CONECT   14    5   12   16                                                  
CONECT   15    6   13                                                       
CONECT   16    7   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0005831
HETATM    1  O1  UNL     1       4.860   0.413  -1.794  1.00  0.00           O  
HETATM    2  P1  UNL     1       4.634   0.147  -0.307  1.00  0.00           P  
HETATM    3  O2  UNL     1       4.731  -1.514  -0.000  1.00  0.00           O  
HETATM    4  O3  UNL     1       5.875   0.931   0.523  1.00  0.00           O  
HETATM    5  O4  UNL     1       3.156   0.791   0.169  1.00  0.00           O  
HETATM    6  C1  UNL     1       2.089   0.018  -0.259  1.00  0.00           C  
HETATM    7  C2  UNL     1       0.815   0.687   0.223  1.00  0.00           C  
HETATM    8  O5  UNL     1       0.885   0.741   1.616  1.00  0.00           O  
HETATM    9  C3  UNL     1      -0.334  -0.174  -0.184  1.00  0.00           C  
HETATM   10  O6  UNL     1      -0.125  -1.456   0.338  1.00  0.00           O  
HETATM   11  C4  UNL     1      -1.668   0.358   0.289  1.00  0.00           C  
HETATM   12  O7  UNL     1      -1.758   0.451   1.651  1.00  0.00           O  
HETATM   13  C5  UNL     1      -2.775  -0.496  -0.238  1.00  0.00           C  
HETATM   14  O8  UNL     1      -2.736  -0.628  -1.629  1.00  0.00           O  
HETATM   15  C6  UNL     1      -4.103   0.152   0.102  1.00  0.00           C  
HETATM   16  O9  UNL     1      -5.150  -0.645  -0.341  1.00  0.00           O  
HETATM   17  H1  UNL     1       5.075  -1.967  -0.817  1.00  0.00           H  
HETATM   18  H2  UNL     1       5.624   1.888   0.701  1.00  0.00           H  
HETATM   19  H3  UNL     1       2.142  -1.016   0.138  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.094  -0.037  -1.382  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.798   1.696  -0.218  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.652  -0.171   1.973  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.311  -0.285  -1.286  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.772  -2.106  -0.038  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.783   1.379  -0.166  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.647   1.355   2.024  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.709  -1.484   0.221  1.00  0.00           H  
HETATM   28  H12 UNL     1      -3.348   0.020  -2.075  1.00  0.00           H  
HETATM   29  H13 UNL     1      -4.169   0.314   1.206  1.00  0.00           H  
HETATM   30  H14 UNL     1      -4.147   1.143  -0.392  1.00  0.00           H  
HETATM   31  H15 UNL     1      -5.896  -0.505   0.311  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   19   20
CONECT    7    8    9   21
CONECT    8   22
CONECT    9   10   11   23
CONECT   10   24
CONECT   11   12   13   25
CONECT   12   26
CONECT   13   14   15   27
CONECT   14   28
CONECT   15   16   29   30
CONECT   16   31
END

HMDB0005831
     RDKit          3D
Sorbitol-6-phosphate
 31 30  0  0  0  0  0  0  0  0999 V2000
    4.8598    0.4127   -1.7939 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342    0.1466   -0.3068 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.7308   -1.5140   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8752    0.9313    0.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564    0.7906    0.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0890    0.0177   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155    0.6875    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850    0.7411    1.6163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344   -0.1744   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1247   -1.4556    0.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676    0.3583    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7577    0.4508    1.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751   -0.4957   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363   -0.6280   -1.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1028    0.1520    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1505   -0.6450   -0.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0750   -1.9666   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238    1.8880    0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415   -1.0161    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944   -0.0372   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980    1.6958   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516   -0.1708    1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114   -0.2855   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723   -2.1062   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826    1.3793   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469    1.3550    2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087   -1.4836    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3482    0.0196   -2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1685    0.3143    1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467    1.1428   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8957   -0.5046    0.3105 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
  3 17  1  0
  4 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 15 30  1  0
 16 31  1  0
M  END

Synonyms

Value	Source
Hexitol 1-phosphate	Kegg
Hexitol 1-phosphoric acid	Generator
Sorbitol-6-phosphoric acid	Generator
Sorbitol 6-phosphate	MeSH
Alditol 6-phosphate	HMDB
D-Mannitol, 1-(dihydrogenphosphate)	HMDB
D-Mannitol-6-phosphate	HMDB
D-Sorbitol 6-phosphate	HMDB
Glucitol-6-phosphate	HMDB

Molecular Formula

C₆H₁₅O₉P

Average Mass

262.1517

Monoisotopic Mass

262.04536859

IUPAC Name

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

Traditional Name

(2,3,4,5,6-pentahydroxyhexyl)oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

OCC(O)C(O)C(O)C(O)COP(O)(O)=O

InChI Identifier

InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)

InChI Key

GACTWZZMVMUKNG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Monosaccharide phosphates

Alternative Parents

Substituents

Monosaccharide phosphate
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Secondary alcohol
Polyol
Organic oxide
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alditol phosphate (CHEBI:35375 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	26.6 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-3.9	ChemAxon
logS	-0.99	ALOGPS
pKa (Strongest Acidic)	1.49	ChemAxon
pKa (Strongest Basic)	-3	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	7	ChemAxon
Refractivity	49.28 m³·mol⁻¹	ChemAxon
Polarizability	21.73 Å³	ChemAxon
Number of Rings	0	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	splash10-006y-9540000000-86cf8d59afcce7584a3f	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positive	splash10-0a4r-4923567000-26272b4c862b92140c1d	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dj-3690000000-bcc5097fd962872341bd	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03kc-9610000000-ac374a4fe18a51efbab7	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03kd-9200000000-651b0e98592a21df2d7e	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-084v-9820000000-12be868166849360c049	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9200000000-7c23a52e0da63d89cc95	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-0fa94fd955a1b1afa23a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ot-1490000000-12387329e9bd6200d625	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9100000000-750e7db58e5f275fa30d	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-e36b916ac2d8b0b51b27	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03fv-9770000000-0cbecca1580218d23951	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-d1fa83df44a17d03f706	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-177256aadc387d9ad236	2021-09-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Feces

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
MMDBp0191880	Glucokinase	Enzyme	P35557	Homo sapiens
MMDBp0191882	Hexokinase-3	Enzyme	P52790	Homo sapiens
MMDBp0191883	Hexokinase-2	Enzyme	P52789	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0007962	D-Sorbitol 6-phosphate	Fructose 6-phosphate	Not Available		VMH	30371894
MMDBr0008273	Sorbose 1-phosphate	D-Sorbitol 6-phosphate	Not Available		VMH	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Prostate cancer		Association	Human Blood	HMDB	19212411

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	133	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human feces; pleural fluid plaque; bal; Human stool; Human subgingival plaque	Metabolic reconstruction
Bacteria	Firmicutes	302	Pig ; Human feces; Human ; Human supragingival plaque; Human saliva; Cattle ; Human stool; Human subgingival plaque	Metabolic reconstruction
Bacteria	Actinobacteria	83	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	3	Human feces; Human appendix biopsy	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Bacteria	Fusobacteria	7	Human feces; Human	Metabolic reconstruction
Bacteria	Tenericutes	3	Human feces	Metabolic reconstruction
Bacteria	Synergistetes	1	Human feces	Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	3		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB
Human Blood	Detected and Quantified	0.5		0.0	1.0	uM	Adult (>18 years old)	Both	Prostate Cancer	HMDB	19212411

External Links

HMDB ID

HMDB0005831

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023777

KNApSAcK ID

Not Available

Chemspider ID

598

KEGG Compound ID

C02810

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

618

PDB ID

Not Available

ChEBI ID

743019

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Zhou R, Cheng L: Competitive inhibition of phosphoglucose isomerase of apple leaves by sorbitol 6-phosphate. J Plant Physiol. 2008 Jun 16;165(9):903-10. doi: 10.1016/j.jplph.2007.12.002. Epub 2008 Feb 1. [PubMed:18242768 ]

Showing metabocard for D-Sorbitol 6-phosphate (MMDBc0049983)

MOL for #<Metabolite:0x00007fdb32ff79d0>

3D MOL for #<Metabolite:0x00007fdb32ff79d0>

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3D-SDF for #<Metabolite:0x00007fdb32ff79d0>

PDB for #<Metabolite:0x00007fdb32ff79d0>

3D PDB for #<Metabolite:0x00007fdb32ff79d0>

SMILES for #<Metabolite:0x00007fdb32ff79d0>

INCHI for #<Metabolite:0x00007fdb32ff79d0>

Structure for #<Metabolite:0x00007fdb32ff79d0>

3D Structure for #<Metabolite:0x00007fdb32ff79d0>