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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2007-04-12 15:12:23 UTC

Update Date

2021-09-14 15:44:16 UTC

HMDB ID

HMDB0005831

Secondary Accession Numbers

HMDB05831

Metabolite Identification

Common Name

Sorbitol-6-phosphate

Description

Sorbitol-6-phosphate, also known as hexitol 1-phosphate, belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit. Sorbitol-6-phosphate exists in all living organisms, ranging from bacteria to humans. Sorbitol-6-phosphate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make sorbitol-6-phosphate a potential biomarker for the consumption of these foods. Sorbitol-6-phosphate is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Sorbitol-6-phosphate.

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>
HMDB0005831

> <DATABASE_NAME>
hmdb

> <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

View in JSmol View NMR Assignments View Stereo Labels

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

Chemical Formula

C₆H₁₅O₉P

Average Molecular Weight

262.1517

Monoisotopic Molecular Weight

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

20479-58-7

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 )

Ontology

Not Available

Blood (HMDB: HMDB0005831)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 19212411)

Source

Endogenous

Endogenous (HMDB: HMDB0005831)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Naturally occurring process

Biological process

Biochemical pathway

Prostate cancer (HMDB: HMDB0005831)

Metabolic pathway

D-Sorbitol Degradation II (PathBank: SMP0002036)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	159.33	31661259
DarkChem	[M-H]-	150.693	31661259
DeepCCS	[M+H]+	141.657	30932474
DeepCCS	[M-H]-	138.035	30932474
DeepCCS	[M-2H]-	174.521	30932474
DeepCCS	[M+Na]+	150.228	30932474
AllCCS	[M+H]+	156.2	32859911
AllCCS	[M+H-H2O]+	153.0	32859911
AllCCS	[M+NH4]+	159.3	32859911
AllCCS	[M+Na]+	160.1	32859911
AllCCS	[M-H]-	148.5	32859911
AllCCS	[M+Na-2H]-	149.2	32859911
AllCCS	[M+HCOO]-	150.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sorbitol-6-phosphate	OCC(O)C(O)C(O)C(O)COP(O)(O)=O	3799.7	Standard polar	33892256
Sorbitol-6-phosphate	OCC(O)C(O)C(O)C(O)COP(O)(O)=O	2196.4	Standard non polar	33892256
Sorbitol-6-phosphate	OCC(O)C(O)C(O)C(O)COP(O)(O)=O	2380.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sorbitol-6-phosphate,1TMS,isomer #1	C[Si](C)(C)OCC(O)C(O)C(O)C(O)COP(=O)(O)O	2444.6	Semi standard non polar	33892256
Sorbitol-6-phosphate,1TMS,isomer #2	C[Si](C)(C)OC(CO)C(O)C(O)C(O)COP(=O)(O)O	2455.9	Semi standard non polar	33892256
Sorbitol-6-phosphate,1TMS,isomer #3	C[Si](C)(C)OC(C(O)CO)C(O)C(O)COP(=O)(O)O	2442.0	Semi standard non polar	33892256
Sorbitol-6-phosphate,1TMS,isomer #4	C[Si](C)(C)OC(C(O)COP(=O)(O)O)C(O)C(O)CO	2435.5	Semi standard non polar	33892256
Sorbitol-6-phosphate,1TMS,isomer #5	C[Si](C)(C)OC(COP(=O)(O)O)C(O)C(O)C(O)CO	2436.5	Semi standard non polar	33892256
Sorbitol-6-phosphate,1TMS,isomer #6	C[Si](C)(C)OP(=O)(O)OCC(O)C(O)C(O)C(O)CO	2414.7	Semi standard non polar	33892256
Sorbitol-6-phosphate,2TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C(O)COP(=O)(O)O	2439.0	Semi standard non polar	33892256
Sorbitol-6-phosphate,2TMS,isomer #10	C[Si](C)(C)OC(C(O)CO)C(O[Si](C)(C)C)C(O)COP(=O)(O)O	2419.1	Semi standard non polar	33892256
Sorbitol-6-phosphate,2TMS,isomer #11	C[Si](C)(C)OC(COP(=O)(O)O)C(O)C(O[Si](C)(C)C)C(O)CO	2430.4	Semi standard non polar	33892256
Sorbitol-6-phosphate,2TMS,isomer #12	C[Si](C)(C)OC(C(O)CO)C(O)C(O)COP(=O)(O)O[Si](C)(C)C	2442.0	Semi standard non polar	33892256
Sorbitol-6-phosphate,2TMS,isomer #13	C[Si](C)(C)OC(COP(=O)(O)O)C(O[Si](C)(C)C)C(O)C(O)CO	2447.3	Semi standard non polar	33892256
Sorbitol-6-phosphate,2TMS,isomer #14	C[Si](C)(C)OC(C(O)COP(=O)(O)O[Si](C)(C)C)C(O)C(O)CO	2438.4	Semi standard non polar	33892256
Sorbitol-6-phosphate,2TMS,isomer #15	C[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C)C(O)C(O)C(O)CO	2455.7	Semi standard non polar	33892256
Sorbitol-6-phosphate,2TMS,isomer #16	C[Si](C)(C)OP(=O)(OCC(O)C(O)C(O)C(O)CO)O[Si](C)(C)C	2467.2	Semi standard non polar	33892256
Sorbitol-6-phosphate,2TMS,isomer #2	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C(O)COP(=O)(O)O	2435.1	Semi standard non polar	33892256
Sorbitol-6-phosphate,2TMS,isomer #3	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C(O)COP(=O)(O)O	2437.4	Semi standard non polar	33892256
Sorbitol-6-phosphate,2TMS,isomer #4	C[Si](C)(C)OCC(O)C(O)C(O)C(COP(=O)(O)O)O[Si](C)(C)C	2438.8	Semi standard non polar	33892256
Sorbitol-6-phosphate,2TMS,isomer #5	C[Si](C)(C)OCC(O)C(O)C(O)C(O)COP(=O)(O)O[Si](C)(C)C	2447.7	Semi standard non polar	33892256
Sorbitol-6-phosphate,2TMS,isomer #6	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O)C(O)COP(=O)(O)O	2431.8	Semi standard non polar	33892256
Sorbitol-6-phosphate,2TMS,isomer #7	C[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C)C(O)COP(=O)(O)O	2437.2	Semi standard non polar	33892256
Sorbitol-6-phosphate,2TMS,isomer #8	C[Si](C)(C)OC(CO)C(O)C(O)C(COP(=O)(O)O)O[Si](C)(C)C	2446.2	Semi standard non polar	33892256
Sorbitol-6-phosphate,2TMS,isomer #9	C[Si](C)(C)OC(CO)C(O)C(O)C(O)COP(=O)(O)O[Si](C)(C)C	2462.4	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)COP(=O)(O)O	2422.4	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TMS,isomer #10	C[Si](C)(C)OCC(O)C(O)C(O)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2436.5	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TMS,isomer #11	C[Si](C)(C)OCC(O)C(O)C(O)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2390.5	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TMS,isomer #12	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COP(=O)(O)O	2423.8	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TMS,isomer #13	C[Si](C)(C)OC(COP(=O)(O)O)C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2427.9	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TMS,isomer #14	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O)C(O)COP(=O)(O)O[Si](C)(C)C	2448.9	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TMS,isomer #15	C[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C	2433.3	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TMS,isomer #16	C[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C	2452.6	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TMS,isomer #17	C[Si](C)(C)OC(CO)C(O)C(O)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2465.4	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TMS,isomer #18	C[Si](C)(C)OC(CO)C(O)C(O)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2414.4	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TMS,isomer #19	C[Si](C)(C)OC(COP(=O)(O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	2437.6	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)COP(=O)(O)O	2422.8	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TMS,isomer #20	C[Si](C)(C)OC(C(O)CO)C(O[Si](C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C	2437.0	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TMS,isomer #21	C[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)CO	2441.5	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TMS,isomer #22	C[Si](C)(C)OC(C(O)CO)C(O)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2391.5	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TMS,isomer #23	C[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)CO	2442.9	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TMS,isomer #24	C[Si](C)(C)OC(C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)CO	2404.2	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TMS,isomer #25	C[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C(O)CO	2433.8	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TMS,isomer #3	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C(COP(=O)(O)O)O[Si](C)(C)C	2438.2	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C(O)COP(=O)(O)O[Si](C)(C)C	2436.2	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TMS,isomer #5	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COP(=O)(O)O	2417.6	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TMS,isomer #6	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C(COP(=O)(O)O)O[Si](C)(C)C	2415.6	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TMS,isomer #7	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C(O)COP(=O)(O)O[Si](C)(C)C	2436.1	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TMS,isomer #8	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C	2433.7	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TMS,isomer #9	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C	2447.5	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COP(=O)(O)O	2354.3	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TMS,isomer #10	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2389.3	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TMS,isomer #11	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2388.8	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TMS,isomer #12	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2395.1	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TMS,isomer #13	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2401.1	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TMS,isomer #14	C[Si](C)(C)OCC(O)C(O)C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2362.4	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TMS,isomer #15	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C	2370.3	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TMS,isomer #16	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C	2379.2	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TMS,isomer #17	C[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2397.0	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TMS,isomer #18	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2377.1	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TMS,isomer #19	C[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2394.9	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(COP(=O)(O)O)O[Si](C)(C)C	2369.9	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TMS,isomer #20	C[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2385.5	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TMS,isomer #21	C[Si](C)(C)OC(CO)C(O)C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2405.3	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TMS,isomer #22	C[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	2363.6	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TMS,isomer #23	C[Si](C)(C)OC(C(O)CO)C(O[Si](C)(C)C)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2357.5	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TMS,isomer #24	C[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)CO	2362.7	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TMS,isomer #25	C[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)CO	2364.2	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TMS,isomer #3	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)COP(=O)(O)O[Si](C)(C)C	2378.8	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C	2378.3	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TMS,isomer #5	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C	2392.7	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TMS,isomer #6	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2406.7	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TMS,isomer #7	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2359.0	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TMS,isomer #8	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C	2361.2	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TMS,isomer #9	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C	2370.9	Semi standard non polar	33892256
Sorbitol-6-phosphate,5TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C	2325.6	Semi standard non polar	33892256
Sorbitol-6-phosphate,5TMS,isomer #10	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2368.7	Semi standard non polar	33892256
Sorbitol-6-phosphate,5TMS,isomer #11	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2359.2	Semi standard non polar	33892256
Sorbitol-6-phosphate,5TMS,isomer #12	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2339.9	Semi standard non polar	33892256
Sorbitol-6-phosphate,5TMS,isomer #13	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2347.8	Semi standard non polar	33892256
Sorbitol-6-phosphate,5TMS,isomer #14	C[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2353.6	Semi standard non polar	33892256
Sorbitol-6-phosphate,5TMS,isomer #15	C[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2366.8	Semi standard non polar	33892256
Sorbitol-6-phosphate,5TMS,isomer #16	C[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	2349.5	Semi standard non polar	33892256
Sorbitol-6-phosphate,5TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C	2329.1	Semi standard non polar	33892256
Sorbitol-6-phosphate,5TMS,isomer #3	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2340.7	Semi standard non polar	33892256
Sorbitol-6-phosphate,5TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2348.7	Semi standard non polar	33892256
Sorbitol-6-phosphate,5TMS,isomer #5	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2342.0	Semi standard non polar	33892256
Sorbitol-6-phosphate,5TMS,isomer #6	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2366.2	Semi standard non polar	33892256
Sorbitol-6-phosphate,5TMS,isomer #7	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2365.9	Semi standard non polar	33892256
Sorbitol-6-phosphate,5TMS,isomer #8	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2333.5	Semi standard non polar	33892256
Sorbitol-6-phosphate,5TMS,isomer #9	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2348.0	Semi standard non polar	33892256
Sorbitol-6-phosphate,6TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2303.0	Semi standard non polar	33892256
Sorbitol-6-phosphate,6TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2331.0	Standard non polar	33892256
Sorbitol-6-phosphate,6TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2616.4	Standard polar	33892256
Sorbitol-6-phosphate,6TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2308.3	Semi standard non polar	33892256
Sorbitol-6-phosphate,6TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2358.6	Standard non polar	33892256
Sorbitol-6-phosphate,6TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2521.9	Standard polar	33892256
Sorbitol-6-phosphate,6TMS,isomer #3	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2321.2	Semi standard non polar	33892256
Sorbitol-6-phosphate,6TMS,isomer #3	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2364.0	Standard non polar	33892256
Sorbitol-6-phosphate,6TMS,isomer #3	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2537.1	Standard polar	33892256
Sorbitol-6-phosphate,6TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2322.7	Semi standard non polar	33892256
Sorbitol-6-phosphate,6TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2361.0	Standard non polar	33892256
Sorbitol-6-phosphate,6TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2534.3	Standard polar	33892256
Sorbitol-6-phosphate,6TMS,isomer #5	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2313.4	Semi standard non polar	33892256
Sorbitol-6-phosphate,6TMS,isomer #5	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2355.3	Standard non polar	33892256
Sorbitol-6-phosphate,6TMS,isomer #5	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2516.7	Standard polar	33892256
Sorbitol-6-phosphate,6TMS,isomer #6	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2315.3	Semi standard non polar	33892256
Sorbitol-6-phosphate,6TMS,isomer #6	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2350.1	Standard non polar	33892256
Sorbitol-6-phosphate,6TMS,isomer #6	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2516.5	Standard polar	33892256
Sorbitol-6-phosphate,7TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2337.9	Semi standard non polar	33892256
Sorbitol-6-phosphate,7TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2402.4	Standard non polar	33892256
Sorbitol-6-phosphate,7TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2458.8	Standard polar	33892256
Sorbitol-6-phosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C(O)COP(=O)(O)O	2672.2	Semi standard non polar	33892256
Sorbitol-6-phosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O)C(O)COP(=O)(O)O	2693.5	Semi standard non polar	33892256
Sorbitol-6-phosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(C(O)CO)C(O)C(O)COP(=O)(O)O	2683.7	Semi standard non polar	33892256
Sorbitol-6-phosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(C(O)COP(=O)(O)O)C(O)C(O)CO	2673.5	Semi standard non polar	33892256
Sorbitol-6-phosphate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(COP(=O)(O)O)C(O)C(O)C(O)CO	2680.4	Semi standard non polar	33892256
Sorbitol-6-phosphate,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)OCC(O)C(O)C(O)C(O)CO	2641.3	Semi standard non polar	33892256
Sorbitol-6-phosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)COP(=O)(O)O	2852.5	Semi standard non polar	33892256
Sorbitol-6-phosphate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O	2853.0	Semi standard non polar	33892256
Sorbitol-6-phosphate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(COP(=O)(O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2849.7	Semi standard non polar	33892256
Sorbitol-6-phosphate,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(C(O)CO)C(O)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2858.5	Semi standard non polar	33892256
Sorbitol-6-phosphate,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2866.0	Semi standard non polar	33892256
Sorbitol-6-phosphate,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2858.9	Semi standard non polar	33892256
Sorbitol-6-phosphate,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)CO	2872.8	Semi standard non polar	33892256
Sorbitol-6-phosphate,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OP(=O)(OCC(O)C(O)C(O)C(O)CO)O[Si](C)(C)C(C)(C)C	2858.4	Semi standard non polar	33892256
Sorbitol-6-phosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)COP(=O)(O)O	2836.1	Semi standard non polar	33892256
Sorbitol-6-phosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O	2845.3	Semi standard non polar	33892256
Sorbitol-6-phosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2852.9	Semi standard non polar	33892256
Sorbitol-6-phosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2848.5	Semi standard non polar	33892256
Sorbitol-6-phosphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)COP(=O)(O)O	2876.2	Semi standard non polar	33892256
Sorbitol-6-phosphate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O	2866.5	Semi standard non polar	33892256
Sorbitol-6-phosphate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O)C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2891.4	Semi standard non polar	33892256
Sorbitol-6-phosphate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2880.3	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)COP(=O)(O)O	2990.0	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3006.4	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2999.0	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O	2996.8	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(COP(=O)(O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3004.6	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3017.7	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2999.8	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3016.5	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3034.0	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3024.3	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2985.5	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O	2991.8	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3001.5	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	3001.0	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(C(O)CO)C(O)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2992.6	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3006.5	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3009.5	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)CO	3025.0	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3009.3	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3005.0	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O	2985.6	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2985.1	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3004.8	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2998.4	Semi standard non polar	33892256
Sorbitol-6-phosphate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3011.5	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O	3141.6	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3177.5	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3154.6	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3159.1	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3157.4	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3153.3	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3148.1	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3175.8	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3184.6	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3160.6	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3177.7	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3145.3	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3170.7	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3177.0	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	3149.6	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3145.2	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	3144.3	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	3146.8	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3155.4	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3147.5	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3176.5	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3169.5	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3147.2	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3145.4	Semi standard non polar	33892256
Sorbitol-6-phosphate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3177.1	Semi standard non polar	33892256
Sorbitol-6-phosphate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3316.6	Semi standard non polar	33892256
Sorbitol-6-phosphate,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3364.2	Semi standard non polar	33892256
Sorbitol-6-phosphate,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3340.8	Semi standard non polar	33892256
Sorbitol-6-phosphate,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3351.0	Semi standard non polar	33892256
Sorbitol-6-phosphate,5TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3332.2	Semi standard non polar	33892256
Sorbitol-6-phosphate,5TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3349.9	Semi standard non polar	33892256
Sorbitol-6-phosphate,5TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3350.0	Semi standard non polar	33892256
Sorbitol-6-phosphate,5TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	3321.4	Semi standard non polar	33892256
Sorbitol-6-phosphate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3356.1	Semi standard non polar	33892256
Sorbitol-6-phosphate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3363.2	Semi standard non polar	33892256
Sorbitol-6-phosphate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3337.5	Semi standard non polar	33892256
Sorbitol-6-phosphate,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3362.4	Semi standard non polar	33892256
Sorbitol-6-phosphate,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3354.5	Semi standard non polar	33892256
Sorbitol-6-phosphate,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3350.5	Semi standard non polar	33892256
Sorbitol-6-phosphate,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3359.7	Semi standard non polar	33892256
Sorbitol-6-phosphate,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3347.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitol-6-phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-006y-9540000000-86cf8d59afcce7584a3f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitol-6-phosphate GC-MS (5 TMS) - 70eV, Positive	splash10-0a4r-4923567000-26272b4c862b92140c1d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sorbitol-6-phosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitol-6-phosphate 10V, Positive-QTOF	splash10-03dj-3690000000-bcc5097fd962872341bd	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitol-6-phosphate 20V, Positive-QTOF	splash10-03kc-9610000000-ac374a4fe18a51efbab7	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitol-6-phosphate 40V, Positive-QTOF	splash10-03kd-9200000000-651b0e98592a21df2d7e	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitol-6-phosphate 10V, Negative-QTOF	splash10-084v-9820000000-12be868166849360c049	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitol-6-phosphate 20V, Negative-QTOF	splash10-004i-9200000000-7c23a52e0da63d89cc95	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitol-6-phosphate 40V, Negative-QTOF	splash10-004i-9000000000-0fa94fd955a1b1afa23a	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitol-6-phosphate 10V, Positive-QTOF	splash10-01ot-1490000000-12387329e9bd6200d625	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitol-6-phosphate 20V, Positive-QTOF	splash10-0002-9100000000-750e7db58e5f275fa30d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitol-6-phosphate 40V, Positive-QTOF	splash10-0002-9000000000-e36b916ac2d8b0b51b27	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitol-6-phosphate 10V, Negative-QTOF	splash10-03fv-9770000000-0cbecca1580218d23951	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitol-6-phosphate 20V, Negative-QTOF	splash10-0002-9000000000-d1fa83df44a17d03f706	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sorbitol-6-phosphate 40V, Negative-QTOF	splash10-004i-9000000000-177256aadc387d9ad236	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.5 (0.0-1.0) uM	Adult (>18 years old)	Both	Prostate Cancer	19212411	details

Associated Disorders and Diseases

Disease References

Prostate cancer

Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]

Associated OMIM IDs

176807 (Prostate cancer)

External Links

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

VMH ID

SBT6P

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

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 ]

Enzymes

Enzyme Details

1. Glucokinase

General function:: Involved in ATP binding
Specific function:: Catalyzes the initial step in utilization of glucose by the beta-cell and liver at physiological glucose concentration. Glucokinase has a high Km for glucose, and so it is effective only when glucose is abundant. The role of GCK is to provide G6P for the synthesis of glycogen. Pancreatic glucokinase plays an important role in modulating insulin secretion. Hepatic glucokinase helps to facilitate the uptake and conversion of glucose by acting as an insulin-sensitive determinant of hepatic glucose usage.
Gene Name:: GCK
Uniprot ID:: P35557
Molecular weight:: 52191.07

Enzyme Details

2. Hexokinase-3

General function:: Involved in ATP binding
Specific function:: Not Available
Gene Name:: HK3
Uniprot ID:: P52790
Molecular weight:: 99024.56

Enzyme Details

3. Hexokinase-2

General function:: Involved in ATP binding
Specific function:: Not Available
Gene Name:: HK2
Uniprot ID:: P52789
Molecular weight:: 102379.06

Showing metabocard for Sorbitol-6-phosphate (HMDB0005831)

MOL for HMDB0005831 (Sorbitol-6-phosphate)

3D MOL for HMDB0005831 (Sorbitol-6-phosphate)

3D SDF for HMDB0005831 (Sorbitol-6-phosphate)

3D-SDF for HMDB0005831 (Sorbitol-6-phosphate)

PDB for HMDB0005831 (Sorbitol-6-phosphate)

3D PDB for HMDB0005831 (Sorbitol-6-phosphate)

SMILES for HMDB0005831 (Sorbitol-6-phosphate)

INCHI for HMDB0005831 (Sorbitol-6-phosphate)

Structure for HMDB0005831 (Sorbitol-6-phosphate)

3D Structure for HMDB0005831 (Sorbitol-6-phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes