Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 03:11:27 UTC

Update Date

2022-03-07 03:17:55 UTC

HMDB ID

HMDB0062530

Secondary Accession Numbers

HMDB62530

Metabolite Identification

Common Name

sorbitol 3-phosphate

Description

D-glucitol 3-phosphate, also known as 3-O-phosphono-D-glucitol or sorbitol-3-phosphate, belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain. D-glucitol 3-phosphate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0062530
     RDKit          3D
sorbitol 3-phosphate
 31 30  0  0  0  0  0  0  0  0999 V2000
   -1.0495    3.2700    0.9645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085    2.0292    0.3624 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.1969    1.7996    1.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9437    2.2251   -1.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539    0.6687    0.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847    0.0888   -0.5285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9092   -1.3152   -0.6075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3937   -2.0715    0.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127   -1.2536   -0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9094   -2.5618   -0.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156    0.1698   -0.6770 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5779   -0.3936   -1.8518 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -0.3758    0.5074 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3512    0.2267    1.6702 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064    0.1159    0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526   -0.2578    1.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170    2.5956    1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566    2.7908   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.6678   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325   -1.7675   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778   -2.0564    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8691   -0.6609   -1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284   -0.8358    0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8204   -2.5352   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622    1.2631   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349   -1.3894   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603   -1.4677    0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030    0.4232    2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012    1.2115    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514   -0.3201   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019   -0.2835    1.2228 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
  6 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  6
  7 20  1  6
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  6
 12 26  1  0
 13 27  1  1
 14 28  1  0
 15 29  1  0
 15 30  1  0
 16 31  1  0
M  END


  Mrv1652303231704112D          

 20 19  0  0  1  0            999 V2000
    1.5395    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6039    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1105   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  6  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  6  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062530

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(OP(O)(O)=O)[C@@]([H])(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C6H15O9P/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5-,6-/m1/s1

> <INCHI_KEY>
RSCVCIHYYQHRMQ-JGWLITMVSA-N

> <FORMULA>
C6H15O9P

> <MOLECULAR_WEIGHT>
262.151

> <EXACT_MASS>
262.045369061

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.227762426619833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-2.34

> <JCHEM_LOGP>
-3.8535848799999997

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2109552236888765

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1794289478093

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742381960829416

> <JCHEM_POLAR_SURFACE_AREA>
167.91

> <JCHEM_REFRACTIVITY>
49.2765

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-sorbitol 3-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062530
     RDKit          3D
sorbitol 3-phosphate
 31 30  0  0  0  0  0  0  0  0999 V2000
   -1.0495    3.2700    0.9645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085    2.0292    0.3624 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.1969    1.7996    1.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9437    2.2251   -1.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539    0.6687    0.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847    0.0888   -0.5285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9092   -1.3152   -0.6075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3937   -2.0715    0.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127   -1.2536   -0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9094   -2.5618   -0.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156    0.1698   -0.6770 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5779   -0.3936   -1.8518 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -0.3758    0.5074 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3512    0.2267    1.6702 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064    0.1159    0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526   -0.2578    1.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170    2.5956    1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566    2.7908   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.6678   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325   -1.7675   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778   -2.0564    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8691   -0.6609   -1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284   -0.8358    0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8204   -2.5352   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622    1.2631   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349   -1.3894   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603   -1.4677    0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030    0.4232    2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012    1.2115    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514   -0.3201   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019   -0.2835    1.2228 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
  6 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  6
  7 20  1  6
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  6
 12 26  1  0
 13 27  1  1
 14 28  1  0
 15 29  1  0
 15 30  1  0
 16 31  1  0
M  END

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  H   UNK     0       2.874   3.850   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       1.540   3.080   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.874   2.310   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.540   4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.874   5.390   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.206   2.310   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0       0.206   3.850   0.000  0.00  0.00           H+0
HETATM    8  O   UNK     0      -1.127   3.080   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0      -1.127   1.540   0.000  0.00  0.00           H+0
HETATM   11  O   UNK     0      -1.127   0.000   0.000  0.00  0.00           O+0
HETATM   12  P   UNK     0      -1.127  -1.540   0.000  0.00  0.00           P+0
HETATM   13  O   UNK     0      -1.127  -3.080   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.413  -1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       0.206  -0.770   0.000  0.00  0.00           H+0
HETATM   18  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.207  -0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    6                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10   11   16                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16    9   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20                                                       
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0062530
HETATM    1  O1  UNL     1      -1.049   3.270   0.964  1.00  0.00           O  
HETATM    2  P1  UNL     1      -1.709   2.029   0.362  1.00  0.00           P  
HETATM    3  O2  UNL     1      -3.197   1.800   1.097  1.00  0.00           O  
HETATM    4  O3  UNL     1      -1.944   2.225  -1.298  1.00  0.00           O  
HETATM    5  O4  UNL     1      -0.754   0.669   0.660  1.00  0.00           O  
HETATM    6  C1  UNL     1      -0.385   0.089  -0.529  1.00  0.00           C  
HETATM    7  C2  UNL     1      -0.909  -1.315  -0.608  1.00  0.00           C  
HETATM    8  O5  UNL     1      -0.394  -2.071   0.443  1.00  0.00           O  
HETATM    9  C3  UNL     1      -2.413  -1.254  -0.449  1.00  0.00           C  
HETATM   10  O6  UNL     1      -2.909  -2.562  -0.489  1.00  0.00           O  
HETATM   11  C4  UNL     1       1.116   0.170  -0.677  1.00  0.00           C  
HETATM   12  O7  UNL     1       1.578  -0.394  -1.852  1.00  0.00           O  
HETATM   13  C5  UNL     1       1.858  -0.376   0.507  1.00  0.00           C  
HETATM   14  O8  UNL     1       1.351   0.227   1.670  1.00  0.00           O  
HETATM   15  C6  UNL     1       3.306   0.116   0.379  1.00  0.00           C  
HETATM   16  O9  UNL     1       4.053  -0.258   1.492  1.00  0.00           O  
HETATM   17  H1  UNL     1      -3.517   2.596   1.590  1.00  0.00           H  
HETATM   18  H2  UNL     1      -1.257   2.791  -1.724  1.00  0.00           H  
HETATM   19  H3  UNL     1      -0.812   0.668  -1.387  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.632  -1.767  -1.586  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.978  -2.056   1.220  1.00  0.00           H  
HETATM   22  H6  UNL     1      -2.869  -0.661  -1.262  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.628  -0.836   0.556  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.820  -2.535  -0.848  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.362   1.263  -0.734  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.535  -1.389  -1.828  1.00  0.00           H  
HETATM   27  H11 UNL     1       1.860  -1.468   0.574  1.00  0.00           H  
HETATM   28  H12 UNL     1       2.103   0.423   2.314  1.00  0.00           H  
HETATM   29  H13 UNL     1       3.301   1.212   0.236  1.00  0.00           H  
HETATM   30  H14 UNL     1       3.751  -0.320  -0.552  1.00  0.00           H  
HETATM   31  H15 UNL     1       5.002  -0.284   1.223  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   11   19
CONECT    7    8    9   20
CONECT    8   21
CONECT    9   10   22   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

HMDB0062530
     RDKit          3D
sorbitol 3-phosphate
 31 30  0  0  0  0  0  0  0  0999 V2000
   -1.0495    3.2700    0.9645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085    2.0292    0.3624 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.1969    1.7996    1.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9437    2.2251   -1.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539    0.6687    0.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847    0.0888   -0.5285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9092   -1.3152   -0.6075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3937   -2.0715    0.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127   -1.2536   -0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9094   -2.5618   -0.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156    0.1698   -0.6770 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5779   -0.3936   -1.8518 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -0.3758    0.5074 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3512    0.2267    1.6702 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064    0.1159    0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526   -0.2578    1.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170    2.5956    1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566    2.7908   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.6678   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325   -1.7675   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778   -2.0564    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8691   -0.6609   -1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284   -0.8358    0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8204   -2.5352   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622    1.2631   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349   -1.3894   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603   -1.4677    0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030    0.4232    2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012    1.2115    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514   -0.3201   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019   -0.2835    1.2228 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
  6 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  6
  7 20  1  6
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  6
 12 26  1  0
 13 27  1  1
 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
3-O-Phosphono-D-glucitol	ChEBI
D-Sorbitol 3-phosphate	ChEBI
D-Sorbitol 3-phosphoric acid	Generator
D-Glucitol 3-phosphoric acid	Generator
Sorbitol-3-phosphate	MeSH
Sorbitol 3-phosphoric acid	Generator

Chemical Formula

C₆H₁₅O₉P

Average Molecular Weight

262.151

Monoisotopic Molecular Weight

262.045369061

IUPAC Name

{[(2S,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxy}phosphonic acid

Traditional Name

D-sorbitol 3-phosphate

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(OP(O)(O)=O)[C@@]([H])(O)CO

InChI Identifier

InChI=1S/C6H15O9P/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5-,6-/m1/s1

InChI Key

RSCVCIHYYQHRMQ-JGWLITMVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Monoalkyl phosphates

Alternative Parents

Substituents

Monoalkyl phosphate
Monosaccharide
Secondary alcohol
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alditol 3-phosphate (CHEBI:21092 )
glucitol phosphate (CHEBI:21092 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	27.6 g/l	ALOGPS
LogP	-2.34	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.3	ALOGPS
logP	-3.9	ChemAxon
logS	-0.98	ALOGPS
pKa (Strongest Acidic)	1.18	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	21.23 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]+	156.738	31661259
DarkChem	[M-H]-	150.82	31661259
DeepCCS	[M+H]+	151.775	30932474
DeepCCS	[M-H]-	149.495	30932474
DeepCCS	[M-2H]-	183.191	30932474
DeepCCS	[M+Na]+	157.716	30932474
AllCCS	[M+H]+	156.7	32859911
AllCCS	[M+H-H2O]+	153.4	32859911
AllCCS	[M+NH4]+	159.8	32859911
AllCCS	[M+Na]+	160.7	32859911
AllCCS	[M-H]-	146.6	32859911
AllCCS	[M+Na-2H]-	147.2	32859911
AllCCS	[M+HCOO]-	148.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
sorbitol 3-phosphate	[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(OP(O)(O)=O)[C@@]([H])(O)CO	2580.9	Standard polar	33892256
sorbitol 3-phosphate	[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(OP(O)(O)=O)[C@@]([H])(O)CO	2217.6	Standard non polar	33892256
sorbitol 3-phosphate	[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(OP(O)(O)=O)[C@@]([H])(O)CO	2336.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
sorbitol 3-phosphate,1TMS,isomer #1	C[Si](C)(C)O[C@H](CO)[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](O)CO	2174.5	Semi standard non polar	33892256
sorbitol 3-phosphate,1TMS,isomer #2	C[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](O)CO	2187.0	Semi standard non polar	33892256
sorbitol 3-phosphate,1TMS,isomer #3	C[Si](C)(C)O[C@H]([C@H](O)CO)[C@H](OP(=O)(O)O)[C@@H](O)CO	2140.1	Semi standard non polar	33892256
sorbitol 3-phosphate,1TMS,isomer #4	C[Si](C)(C)O[C@@H](CO)[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)CO	2171.5	Semi standard non polar	33892256
sorbitol 3-phosphate,1TMS,isomer #5	C[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)CO	2181.0	Semi standard non polar	33892256
sorbitol 3-phosphate,1TMS,isomer #6	C[Si](C)(C)OP(=O)(O)O[C@H]([C@@H](O)CO)[C@H](O)[C@H](O)CO	2208.9	Semi standard non polar	33892256
sorbitol 3-phosphate,2TMS,isomer #1	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](O)CO	2201.8	Semi standard non polar	33892256
sorbitol 3-phosphate,2TMS,isomer #10	C[Si](C)(C)O[C@@H](CO)[C@@H](OP(=O)(O)O)[C@H](O[Si](C)(C)C)[C@H](O)CO	2175.8	Semi standard non polar	33892256
sorbitol 3-phosphate,2TMS,isomer #11	C[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O[Si](C)(C)C)[C@H](O)CO	2169.1	Semi standard non polar	33892256
sorbitol 3-phosphate,2TMS,isomer #12	C[Si](C)(C)O[C@H]([C@H](O)CO)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](O)CO	2215.7	Semi standard non polar	33892256
sorbitol 3-phosphate,2TMS,isomer #13	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)CO	2194.3	Semi standard non polar	33892256
sorbitol 3-phosphate,2TMS,isomer #14	C[Si](C)(C)O[C@@H](CO)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](O)[C@H](O)CO	2240.4	Semi standard non polar	33892256
sorbitol 3-phosphate,2TMS,isomer #15	C[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](O)[C@H](O)CO	2244.4	Semi standard non polar	33892256
sorbitol 3-phosphate,2TMS,isomer #16	C[Si](C)(C)OP(=O)(O[C@H]([C@@H](O)CO)[C@H](O)[C@H](O)CO)O[Si](C)(C)C	2252.6	Semi standard non polar	33892256
sorbitol 3-phosphate,2TMS,isomer #2	C[Si](C)(C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](O)CO	2179.1	Semi standard non polar	33892256
sorbitol 3-phosphate,2TMS,isomer #3	C[Si](C)(C)O[C@@H](CO)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](CO)O[Si](C)(C)C	2208.4	Semi standard non polar	33892256
sorbitol 3-phosphate,2TMS,isomer #4	C[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](CO)O[Si](C)(C)C	2215.1	Semi standard non polar	33892256
sorbitol 3-phosphate,2TMS,isomer #5	C[Si](C)(C)O[C@H](CO)[C@@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](O)CO	2254.0	Semi standard non polar	33892256
sorbitol 3-phosphate,2TMS,isomer #6	C[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](O)CO	2167.9	Semi standard non polar	33892256
sorbitol 3-phosphate,2TMS,isomer #7	C[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H](CO)O[Si](C)(C)C	2197.9	Semi standard non polar	33892256
sorbitol 3-phosphate,2TMS,isomer #8	C[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)CO[Si](C)(C)C	2202.1	Semi standard non polar	33892256
sorbitol 3-phosphate,2TMS,isomer #9	C[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](O)CO	2246.6	Semi standard non polar	33892256
sorbitol 3-phosphate,3TMS,isomer #1	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](O)CO	2178.0	Semi standard non polar	33892256
sorbitol 3-phosphate,3TMS,isomer #10	C[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C	2266.5	Semi standard non polar	33892256
sorbitol 3-phosphate,3TMS,isomer #11	C[Si](C)(C)O[C@H](CO)[C@@H](O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)CO	2256.5	Semi standard non polar	33892256
sorbitol 3-phosphate,3TMS,isomer #12	C[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H](CO)O[Si](C)(C)C	2207.2	Semi standard non polar	33892256
sorbitol 3-phosphate,3TMS,isomer #13	C[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	2211.7	Semi standard non polar	33892256
sorbitol 3-phosphate,3TMS,isomer #14	C[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](O)CO	2216.7	Semi standard non polar	33892256
sorbitol 3-phosphate,3TMS,isomer #15	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)CO[Si](C)(C)C	2218.5	Semi standard non polar	33892256
sorbitol 3-phosphate,3TMS,isomer #16	C[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C	2246.3	Semi standard non polar	33892256
sorbitol 3-phosphate,3TMS,isomer #17	C[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C	2256.1	Semi standard non polar	33892256
sorbitol 3-phosphate,3TMS,isomer #18	C[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)CO	2233.5	Semi standard non polar	33892256
sorbitol 3-phosphate,3TMS,isomer #19	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](O[Si](C)(C)C)[C@H](O)CO	2181.9	Semi standard non polar	33892256
sorbitol 3-phosphate,3TMS,isomer #2	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](OP(=O)(O)O)[C@H](CO)O[Si](C)(C)C	2219.7	Semi standard non polar	33892256
sorbitol 3-phosphate,3TMS,isomer #20	C[Si](C)(C)O[C@@H](CO)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO	2216.7	Semi standard non polar	33892256
sorbitol 3-phosphate,3TMS,isomer #21	C[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO	2216.4	Semi standard non polar	33892256
sorbitol 3-phosphate,3TMS,isomer #22	C[Si](C)(C)O[C@H]([C@H](O)CO)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)CO	2197.2	Semi standard non polar	33892256
sorbitol 3-phosphate,3TMS,isomer #23	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](O)[C@H](O)CO	2243.7	Semi standard non polar	33892256
sorbitol 3-phosphate,3TMS,isomer #24	C[Si](C)(C)O[C@@H](CO)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O)[C@H](O)CO	2233.5	Semi standard non polar	33892256
sorbitol 3-phosphate,3TMS,isomer #25	C[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O)[C@H](O)CO	2249.7	Semi standard non polar	33892256
sorbitol 3-phosphate,3TMS,isomer #3	C[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2232.2	Semi standard non polar	33892256
sorbitol 3-phosphate,3TMS,isomer #4	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](O)CO	2244.7	Semi standard non polar	33892256
sorbitol 3-phosphate,3TMS,isomer #5	C[Si](C)(C)O[C@@H](CO)[C@@H](OP(=O)(O)O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	2207.3	Semi standard non polar	33892256
sorbitol 3-phosphate,3TMS,isomer #6	C[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	2215.3	Semi standard non polar	33892256
sorbitol 3-phosphate,3TMS,isomer #7	C[Si](C)(C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](O)CO	2219.6	Semi standard non polar	33892256
sorbitol 3-phosphate,3TMS,isomer #8	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](CO)O[Si](C)(C)C	2219.8	Semi standard non polar	33892256
sorbitol 3-phosphate,3TMS,isomer #9	C[Si](C)(C)O[C@@H](CO)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C	2262.1	Semi standard non polar	33892256
sorbitol 3-phosphate,4TMS,isomer #1	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H](CO)O[Si](C)(C)C	2219.8	Semi standard non polar	33892256
sorbitol 3-phosphate,4TMS,isomer #10	C[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	2292.2	Semi standard non polar	33892256
sorbitol 3-phosphate,4TMS,isomer #11	C[Si](C)(C)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)CO	2284.8	Semi standard non polar	33892256
sorbitol 3-phosphate,4TMS,isomer #12	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C	2296.6	Semi standard non polar	33892256
sorbitol 3-phosphate,4TMS,isomer #13	C[Si](C)(C)O[C@@H](CO)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C	2319.3	Semi standard non polar	33892256
sorbitol 3-phosphate,4TMS,isomer #14	C[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C	2330.8	Semi standard non polar	33892256
sorbitol 3-phosphate,4TMS,isomer #15	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	2228.4	Semi standard non polar	33892256
sorbitol 3-phosphate,4TMS,isomer #16	C[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C	2290.8	Semi standard non polar	33892256
sorbitol 3-phosphate,4TMS,isomer #17	C[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	2293.0	Semi standard non polar	33892256
sorbitol 3-phosphate,4TMS,isomer #18	C[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)CO	2284.3	Semi standard non polar	33892256
sorbitol 3-phosphate,4TMS,isomer #19	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C	2275.5	Semi standard non polar	33892256
sorbitol 3-phosphate,4TMS,isomer #2	C[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2225.7	Semi standard non polar	33892256
sorbitol 3-phosphate,4TMS,isomer #20	C[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C	2301.7	Semi standard non polar	33892256
sorbitol 3-phosphate,4TMS,isomer #21	C[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C	2308.2	Semi standard non polar	33892256
sorbitol 3-phosphate,4TMS,isomer #22	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO	2257.9	Semi standard non polar	33892256
sorbitol 3-phosphate,4TMS,isomer #23	C[Si](C)(C)O[C@@H](CO)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO	2282.9	Semi standard non polar	33892256
sorbitol 3-phosphate,4TMS,isomer #24	C[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO	2289.9	Semi standard non polar	33892256
sorbitol 3-phosphate,4TMS,isomer #25	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O)[C@H](O)CO	2287.2	Semi standard non polar	33892256
sorbitol 3-phosphate,4TMS,isomer #3	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](O)CO	2255.8	Semi standard non polar	33892256
sorbitol 3-phosphate,4TMS,isomer #4	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2241.9	Semi standard non polar	33892256
sorbitol 3-phosphate,4TMS,isomer #5	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C	2301.1	Semi standard non polar	33892256
sorbitol 3-phosphate,4TMS,isomer #6	C[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2304.7	Semi standard non polar	33892256
sorbitol 3-phosphate,4TMS,isomer #7	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)CO	2300.1	Semi standard non polar	33892256
sorbitol 3-phosphate,4TMS,isomer #8	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	2223.8	Semi standard non polar	33892256
sorbitol 3-phosphate,4TMS,isomer #9	C[Si](C)(C)O[C@@H](CO)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	2288.7	Semi standard non polar	33892256
sorbitol 3-phosphate,5TMS,isomer #1	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2227.5	Semi standard non polar	33892256
sorbitol 3-phosphate,5TMS,isomer #10	C[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	2314.0	Semi standard non polar	33892256
sorbitol 3-phosphate,5TMS,isomer #11	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C	2319.8	Semi standard non polar	33892256
sorbitol 3-phosphate,5TMS,isomer #12	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	2299.0	Semi standard non polar	33892256
sorbitol 3-phosphate,5TMS,isomer #13	C[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C	2318.6	Semi standard non polar	33892256
sorbitol 3-phosphate,5TMS,isomer #14	C[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	2315.4	Semi standard non polar	33892256
sorbitol 3-phosphate,5TMS,isomer #15	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C	2323.4	Semi standard non polar	33892256
sorbitol 3-phosphate,5TMS,isomer #16	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO	2315.5	Semi standard non polar	33892256
sorbitol 3-phosphate,5TMS,isomer #2	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C	2296.3	Semi standard non polar	33892256
sorbitol 3-phosphate,5TMS,isomer #3	C[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2296.3	Semi standard non polar	33892256
sorbitol 3-phosphate,5TMS,isomer #4	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)CO	2309.1	Semi standard non polar	33892256
sorbitol 3-phosphate,5TMS,isomer #5	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2299.6	Semi standard non polar	33892256
sorbitol 3-phosphate,5TMS,isomer #6	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C	2326.6	Semi standard non polar	33892256
sorbitol 3-phosphate,5TMS,isomer #7	C[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2324.3	Semi standard non polar	33892256
sorbitol 3-phosphate,5TMS,isomer #8	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	2295.5	Semi standard non polar	33892256
sorbitol 3-phosphate,5TMS,isomer #9	C[Si](C)(C)O[C@@H](CO)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	2322.9	Semi standard non polar	33892256
sorbitol 3-phosphate,6TMS,isomer #1	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2313.2	Semi standard non polar	33892256
sorbitol 3-phosphate,6TMS,isomer #1	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2274.0	Standard non polar	33892256
sorbitol 3-phosphate,6TMS,isomer #1	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2622.8	Standard polar	33892256
sorbitol 3-phosphate,6TMS,isomer #2	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C	2335.3	Semi standard non polar	33892256
sorbitol 3-phosphate,6TMS,isomer #2	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C	2277.1	Standard non polar	33892256
sorbitol 3-phosphate,6TMS,isomer #2	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](CO)O[Si](C)(C)C	2512.0	Standard polar	33892256
sorbitol 3-phosphate,6TMS,isomer #3	C[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2308.7	Semi standard non polar	33892256
sorbitol 3-phosphate,6TMS,isomer #3	C[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2272.5	Standard non polar	33892256
sorbitol 3-phosphate,6TMS,isomer #3	C[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2522.1	Standard polar	33892256
sorbitol 3-phosphate,6TMS,isomer #4	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2313.4	Semi standard non polar	33892256
sorbitol 3-phosphate,6TMS,isomer #4	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2273.5	Standard non polar	33892256
sorbitol 3-phosphate,6TMS,isomer #4	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2539.6	Standard polar	33892256
sorbitol 3-phosphate,6TMS,isomer #5	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	2332.0	Semi standard non polar	33892256
sorbitol 3-phosphate,6TMS,isomer #5	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	2274.6	Standard non polar	33892256
sorbitol 3-phosphate,6TMS,isomer #5	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	2512.8	Standard polar	33892256
sorbitol 3-phosphate,6TMS,isomer #6	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	2305.2	Semi standard non polar	33892256
sorbitol 3-phosphate,6TMS,isomer #6	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	2284.6	Standard non polar	33892256
sorbitol 3-phosphate,6TMS,isomer #6	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)CO[Si](C)(C)C	2517.9	Standard polar	33892256
sorbitol 3-phosphate,7TMS,isomer #1	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2379.6	Semi standard non polar	33892256
sorbitol 3-phosphate,7TMS,isomer #1	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2334.7	Standard non polar	33892256
sorbitol 3-phosphate,7TMS,isomer #1	C[Si](C)(C)OC[C@H](O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2500.2	Standard polar	33892256
sorbitol 3-phosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H](CO)[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](O)CO	2447.2	Semi standard non polar	33892256
sorbitol 3-phosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](O)CO	2457.1	Semi standard non polar	33892256
sorbitol 3-phosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]([C@H](O)CO)[C@H](OP(=O)(O)O)[C@@H](O)CO	2410.8	Semi standard non polar	33892256
sorbitol 3-phosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)CO	2431.9	Semi standard non polar	33892256
sorbitol 3-phosphate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)CO	2444.4	Semi standard non polar	33892256
sorbitol 3-phosphate,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@H]([C@@H](O)CO)[C@H](O)[C@H](O)CO	2452.9	Semi standard non polar	33892256
sorbitol 3-phosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](O)CO	2641.5	Semi standard non polar	33892256
sorbitol 3-phosphate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@H](OP(=O)(O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	2629.6	Semi standard non polar	33892256
sorbitol 3-phosphate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	2617.3	Semi standard non polar	33892256
sorbitol 3-phosphate,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@H]([C@H](O)CO)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CO	2637.4	Semi standard non polar	33892256
sorbitol 3-phosphate,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)CO	2619.1	Semi standard non polar	33892256
sorbitol 3-phosphate,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO	2670.3	Semi standard non polar	33892256
sorbitol 3-phosphate,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO	2679.4	Semi standard non polar	33892256
sorbitol 3-phosphate,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OP(=O)(O[C@H]([C@@H](O)CO)[C@H](O)[C@H](O)CO)O[Si](C)(C)C(C)(C)C	2689.5	Semi standard non polar	33892256
sorbitol 3-phosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O)O)[C@@H](O)CO	2630.4	Semi standard non polar	33892256
sorbitol 3-phosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2669.2	Semi standard non polar	33892256
sorbitol 3-phosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2675.8	Semi standard non polar	33892256
sorbitol 3-phosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H](CO)[C@@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CO	2694.9	Semi standard non polar	33892256
sorbitol 3-phosphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O)O)[C@@H](O)CO	2618.0	Semi standard non polar	33892256
sorbitol 3-phosphate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H](CO)O[Si](C)(C)C(C)(C)C	2653.1	Semi standard non polar	33892256
sorbitol 3-phosphate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C	2645.0	Semi standard non polar	33892256
sorbitol 3-phosphate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CO	2685.4	Semi standard non polar	33892256
sorbitol 3-phosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O)O)[C@@H](O)CO	2834.2	Semi standard non polar	33892256
sorbitol 3-phosphate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2944.1	Semi standard non polar	33892256
sorbitol 3-phosphate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@H](CO)[C@@H](O)[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)CO	2923.6	Semi standard non polar	33892256
sorbitol 3-phosphate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O)O)[C@H](CO)O[Si](C)(C)C(C)(C)C	2867.3	Semi standard non polar	33892256
sorbitol 3-phosphate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C	2855.1	Semi standard non polar	33892256
sorbitol 3-phosphate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CO	2873.4	Semi standard non polar	33892256
sorbitol 3-phosphate,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C	2850.1	Semi standard non polar	33892256
sorbitol 3-phosphate,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](CO)O[Si](C)(C)C(C)(C)C	2915.2	Semi standard non polar	33892256
sorbitol 3-phosphate,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C	2923.7	Semi standard non polar	33892256
sorbitol 3-phosphate,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)CO	2896.0	Semi standard non polar	33892256
sorbitol 3-phosphate,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	2834.5	Semi standard non polar	33892256
sorbitol 3-phosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](OP(=O)(O)O)[C@H](CO)O[Si](C)(C)C(C)(C)C	2873.1	Semi standard non polar	33892256
sorbitol 3-phosphate,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	2875.4	Semi standard non polar	33892256
sorbitol 3-phosphate,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	2875.2	Semi standard non polar	33892256
sorbitol 3-phosphate,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)O[C@H]([C@H](O)CO)[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)CO	2859.3	Semi standard non polar	33892256
sorbitol 3-phosphate,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO	2879.8	Semi standard non polar	33892256
sorbitol 3-phosphate,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO	2901.1	Semi standard non polar	33892256
sorbitol 3-phosphate,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO	2909.5	Semi standard non polar	33892256
sorbitol 3-phosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2869.9	Semi standard non polar	33892256
sorbitol 3-phosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CO	2892.3	Semi standard non polar	33892256
sorbitol 3-phosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@H](OP(=O)(O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2877.5	Semi standard non polar	33892256
sorbitol 3-phosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2871.9	Semi standard non polar	33892256
sorbitol 3-phosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CO	2883.8	Semi standard non polar	33892256
sorbitol 3-phosphate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2878.5	Semi standard non polar	33892256
sorbitol 3-phosphate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2927.4	Semi standard non polar	33892256
sorbitol 3-phosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O)O)[C@H](CO)O[Si](C)(C)C(C)(C)C	3119.3	Semi standard non polar	33892256
sorbitol 3-phosphate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	3150.8	Semi standard non polar	33892256
sorbitol 3-phosphate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)CO	3110.2	Semi standard non polar	33892256
sorbitol 3-phosphate,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	3157.5	Semi standard non polar	33892256
sorbitol 3-phosphate,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	3142.9	Semi standard non polar	33892256
sorbitol 3-phosphate,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	3163.3	Semi standard non polar	33892256
sorbitol 3-phosphate,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C	3112.1	Semi standard non polar	33892256
sorbitol 3-phosphate,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](CO)O[Si](C)(C)C(C)(C)C	3141.5	Semi standard non polar	33892256
sorbitol 3-phosphate,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C	3149.0	Semi standard non polar	33892256
sorbitol 3-phosphate,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)CO	3098.0	Semi standard non polar	33892256
sorbitol 3-phosphate,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C	3125.1	Semi standard non polar	33892256
sorbitol 3-phosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3113.4	Semi standard non polar	33892256
sorbitol 3-phosphate,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O)[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](CO)O[Si](C)(C)C(C)(C)C	3118.2	Semi standard non polar	33892256
sorbitol 3-phosphate,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C	3130.2	Semi standard non polar	33892256
sorbitol 3-phosphate,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	3098.6	Semi standard non polar	33892256
sorbitol 3-phosphate,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	3101.6	Semi standard non polar	33892256
sorbitol 3-phosphate,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	3101.0	Semi standard non polar	33892256
sorbitol 3-phosphate,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO	3101.2	Semi standard non polar	33892256
sorbitol 3-phosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CO	3101.7	Semi standard non polar	33892256
sorbitol 3-phosphate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3117.8	Semi standard non polar	33892256
sorbitol 3-phosphate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](CO)O[Si](C)(C)C(C)(C)C	3149.8	Semi standard non polar	33892256
sorbitol 3-phosphate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3159.0	Semi standard non polar	33892256
sorbitol 3-phosphate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)CO	3110.5	Semi standard non polar	33892256
sorbitol 3-phosphate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	3123.1	Semi standard non polar	33892256
sorbitol 3-phosphate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	3142.3	Semi standard non polar	33892256
sorbitol 3-phosphate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3353.2	Semi standard non polar	33892256
sorbitol 3-phosphate,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	3358.6	Semi standard non polar	33892256
sorbitol 3-phosphate,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	3363.6	Semi standard non polar	33892256
sorbitol 3-phosphate,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C	3359.8	Semi standard non polar	33892256
sorbitol 3-phosphate,5TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](CO)O[Si](C)(C)C(C)(C)C	3344.4	Semi standard non polar	33892256
sorbitol 3-phosphate,5TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO[Si](C)(C)C(C)(C)C	3348.2	Semi standard non polar	33892256
sorbitol 3-phosphate,5TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C	3328.9	Semi standard non polar	33892256
sorbitol 3-phosphate,5TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	3327.0	Semi standard non polar	33892256
sorbitol 3-phosphate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](CO)O[Si](C)(C)C(C)(C)C	3358.8	Semi standard non polar	33892256
sorbitol 3-phosphate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3366.5	Semi standard non polar	33892256
sorbitol 3-phosphate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)CO	3331.0	Semi standard non polar	33892256
sorbitol 3-phosphate,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3369.6	Semi standard non polar	33892256
sorbitol 3-phosphate,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](CO)O[Si](C)(C)C(C)(C)C	3352.5	Semi standard non polar	33892256
sorbitol 3-phosphate,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H](O)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3363.3	Semi standard non polar	33892256
sorbitol 3-phosphate,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	3363.5	Semi standard non polar	33892256
sorbitol 3-phosphate,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H](CO)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	3353.8	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 3-phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ot-9340000000-ccc1a5036ba18178368b	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - sorbitol 3-phosphate GC-MS (5 TMS) - 70eV, Positive	splash10-0a4j-9011155000-cfc63648fbf0fa0f51ea	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - sorbitol 3-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 3-phosphate 10V, Positive-QTOF	splash10-01ot-6690000000-34af430c8ca7a9aa503b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - sorbitol 3-phosphate 20V, Positive-QTOF	splash10-03di-9120000000-a2baaa24d4713225e652	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - sorbitol 3-phosphate 40V, Positive-QTOF	splash10-0002-9300000000-540f46edb5030759e094	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - sorbitol 3-phosphate 10V, Negative-QTOF	splash10-0jdj-4940000000-a0e9af3bb62619563827	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - sorbitol 3-phosphate 20V, Negative-QTOF	splash10-004i-9310000000-5befcd9615b3c2874fcb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - sorbitol 3-phosphate 40V, Negative-QTOF	splash10-004i-9000000000-269ba279d0c92dd788b9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - sorbitol 3-phosphate 10V, Negative-QTOF	splash10-03dj-8490000000-f311b4100cde2eea2a97	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - sorbitol 3-phosphate 20V, Negative-QTOF	splash10-056r-9010000000-b867f0c91df7850af401	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - sorbitol 3-phosphate 40V, Negative-QTOF	splash10-004i-9000000000-f7ede3b436c295618077	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - sorbitol 3-phosphate 10V, Positive-QTOF	splash10-03dj-1090000000-0c7dda6f64d5dbe7668e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - sorbitol 3-phosphate 20V, Positive-QTOF	splash10-00di-9010000000-dad95287aa7bca0b59c2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - sorbitol 3-phosphate 40V, Positive-QTOF	splash10-01r2-9000000000-37381a78cb198c07a9fb	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129544

PDB ID

Not Available

ChEBI ID

21092

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for sorbitol 3-phosphate (HMDB0062530)

MOL for HMDB0062530 (sorbitol 3-phosphate)

3D MOL for HMDB0062530 (sorbitol 3-phosphate)

3D SDF for HMDB0062530 (sorbitol 3-phosphate)

3D-SDF for HMDB0062530 (sorbitol 3-phosphate)

PDB for HMDB0062530 (sorbitol 3-phosphate)

3D PDB for HMDB0062530 (sorbitol 3-phosphate)

SMILES for HMDB0062530 (sorbitol 3-phosphate)

INCHI for HMDB0062530 (sorbitol 3-phosphate)

Structure for HMDB0062530 (sorbitol 3-phosphate)

3D Structure for HMDB0062530 (sorbitol 3-phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra