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enzymes (5) Show 5 proteins

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-09-22 17:44:53 UTC

HMDB ID

HMDB0001316

Secondary Accession Numbers

HMDB01316

Metabolite Identification

Common Name

6-Phosphogluconic acid

Description

6-Phosphogluconic acid, also known as 6-phospho-D-gluconate or gluconic acid-6-phosphate, belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit. 6-Phosphogluconic acid exists in all living species, ranging from bacteria to humans. Within humans, 6-phosphogluconic acid participates in a number of enzymatic reactions. In particular, 6-phosphogluconic acid can be biosynthesized from gluconolactone; which is mediated by the enzyme 6-phosphogluconolactonase. In addition, 6-phosphogluconic acid can be converted into D-ribulose 5-phosphate through the action of the enzyme 6-phosphogluconate dehydrogenase, decarboxylating. In humans, 6-phosphogluconic acid is involved in the metabolic disorder called the transaldolase deficiency pathway. Outside of the human body, 6-Phosphogluconic acid has been detected, but not quantified in several different foods, such as cascade huckleberries, common chokecherries, half-highbush blueberries, american cranberries, and okra.

Structure

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

HMDB0001316
     RDKit          3D
6-Phosphogluconic acid
 30 29  0  0  0  0  0  0  0  0999 V2000
    2.4761   -1.9317    0.8332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730   -1.1125    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5593   -1.0592    0.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313   -0.2256   -0.7411 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9267    0.5752   -1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360    0.7297   -0.3663 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4807    1.5015   -1.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733    0.0387    0.0870 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0464   -0.7858   -0.9534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433    1.0747    0.2675 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3615    1.9683    1.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297    0.3464    0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2507   -0.5727   -0.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6734   -1.3906   -0.1061 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.3969   -2.8145    0.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5259   -0.6030    1.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6367   -1.4421   -1.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890   -1.3241    0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781   -0.8157   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0063    1.2583   -0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783    1.4159    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    0.8632   -2.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063   -0.5552    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605   -0.1572   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515    1.5823   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593    2.8197    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706   -0.1516    1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458    1.0956    0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0275    0.1776    0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8249   -0.5057   -1.7938 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
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
  3 18  1  0
  4 19  1  6
  5 20  1  0
  6 21  1  1
  7 22  1  0
  8 23  1  1
  9 24  1  0
 10 25  1  6
 11 26  1  0
 12 27  1  0
 12 28  1  0
 16 29  1  0
 17 30  1  0
M  END


  Mrv1652309042000212D          

 17 16  0  0  1  0            999 V2000
   11.2220   -9.2159    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.5075   -9.6285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6345   -9.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9365   -8.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3640   -8.3909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6496  -10.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0786  -10.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9351   -8.3909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5061   -9.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8095   -8.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2206  -10.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3640   -9.2159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6496   -9.6285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0786   -9.6285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9351   -9.2159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7930   -9.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2206   -9.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 10  2  0  0  0  0
  2 16  1  0  0  0  0
 12  5  1  6  0  0  0
 13  6  1  6  0  0  0
 14  7  1  1  0  0  0
 15  8  1  6  0  0  0
  9 17  1  0  0  0  0
 11 17  2  0  0  0  0
 12 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
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001316

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1

> <INCHI_KEY>
BIRSGZKFKXLSJQ-SQOUGZDYSA-N

> <FORMULA>
C6H13O10P

> <MOLECULAR_WEIGHT>
276.1352

> <EXACT_MASS>
276.024633148

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.604298093643212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)hexanoic acid

> <ALOGPS_LOGP>
-2.27

> <JCHEM_LOGP>
-3.533310342

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.4439499496677928

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4859275426968526

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5395749600526454

> <JCHEM_POLAR_SURFACE_AREA>
184.98

> <JCHEM_REFRACTIVITY>
49.14390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-phosphogluconic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001316
     RDKit          3D
6-Phosphogluconic acid
 30 29  0  0  0  0  0  0  0  0999 V2000
    2.4761   -1.9317    0.8332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730   -1.1125    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5593   -1.0592    0.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313   -0.2256   -0.7411 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9267    0.5752   -1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360    0.7297   -0.3663 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4807    1.5015   -1.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733    0.0387    0.0870 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0464   -0.7858   -0.9534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433    1.0747    0.2675 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3615    1.9683    1.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297    0.3464    0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2507   -0.5727   -0.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6734   -1.3906   -0.1061 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.3969   -2.8145    0.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5259   -0.6030    1.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6367   -1.4421   -1.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890   -1.3241    0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781   -0.8157   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0063    1.2583   -0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783    1.4159    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    0.8632   -2.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063   -0.5552    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605   -0.1572   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515    1.5823   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593    2.8197    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706   -0.1516    1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458    1.0956    0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0275    0.1776    0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8249   -0.5057   -1.7938 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
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
  3 18  1  0
  4 19  1  6
  5 20  1  0
  6 21  1  1
  7 22  1  0
  8 23  1  1
  9 24  1  0
 10 25  1  6
 11 26  1  0
 12 27  1  0
 12 28  1  0
 16 29  1  0
 17 30  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  P   UNK     0      20.948 -17.203   0.000  0.00  0.00           P+0
HETATM    2  O   UNK     0      19.614 -17.973   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      21.718 -18.537   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      22.281 -16.433   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      15.613 -15.663   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      14.279 -19.513   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      16.947 -19.513   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      12.946 -15.663   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      10.278 -17.203   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      20.178 -15.869   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      11.612 -19.513   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      15.613 -17.203   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.279 -17.973   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.947 -17.973   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.946 -17.203   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.280 -17.203   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.612 -17.973   0.000  0.00  0.00           C+0
CONECT    1    2    3    4   10                                             
CONECT    2    1   16                                                       
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5   12                                                            
CONECT    6   13                                                            
CONECT    7   14                                                            
CONECT    8   15                                                            
CONECT    9   17                                                            
CONECT   10    1                                                            
CONECT   11   17                                                            
CONECT   12    5   13   14                                                  
CONECT   13    6   12   15                                                  
CONECT   14    7   12   16                                                  
CONECT   15    8   13   17                                                  
CONECT   16    2   14                                                       
CONECT   17    9   11   15                                                  
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0001316
HETATM    1  O1  UNL     1       2.476  -1.932   0.833  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.273  -1.112   0.336  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.559  -1.059   0.815  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.831  -0.226  -0.741  1.00  0.00           C  
HETATM    5  O3  UNL     1       3.927   0.575  -1.115  1.00  0.00           O  
HETATM    6  C3  UNL     1       1.736   0.730  -0.366  1.00  0.00           C  
HETATM    7  O4  UNL     1       1.481   1.502  -1.515  1.00  0.00           O  
HETATM    8  C4  UNL     1       0.473   0.039   0.087  1.00  0.00           C  
HETATM    9  O5  UNL     1       0.046  -0.786  -0.953  1.00  0.00           O  
HETATM   10  C5  UNL     1      -0.643   1.075   0.267  1.00  0.00           C  
HETATM   11  O6  UNL     1      -0.362   1.968   1.271  1.00  0.00           O  
HETATM   12  C6  UNL     1      -1.930   0.346   0.573  1.00  0.00           C  
HETATM   13  O7  UNL     1      -2.251  -0.573  -0.426  1.00  0.00           O  
HETATM   14  P1  UNL     1      -3.673  -1.391  -0.106  1.00  0.00           P  
HETATM   15  O8  UNL     1      -3.397  -2.815   0.342  1.00  0.00           O  
HETATM   16  O9  UNL     1      -4.526  -0.603   1.116  1.00  0.00           O  
HETATM   17  O10 UNL     1      -4.637  -1.442  -1.502  1.00  0.00           O  
HETATM   18  H1  UNL     1       5.389  -1.324   0.308  1.00  0.00           H  
HETATM   19  H2  UNL     1       2.578  -0.816  -1.659  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.006   1.258  -0.398  1.00  0.00           H  
HETATM   21  H4  UNL     1       2.078   1.416   0.414  1.00  0.00           H  
HETATM   22  H5  UNL     1       1.497   0.863  -2.277  1.00  0.00           H  
HETATM   23  H6  UNL     1       0.606  -0.555   0.990  1.00  0.00           H  
HETATM   24  H7  UNL     1      -0.261  -0.157  -1.683  1.00  0.00           H  
HETATM   25  H8  UNL     1      -0.752   1.582  -0.711  1.00  0.00           H  
HETATM   26  H9  UNL     1      -0.059   2.820   0.867  1.00  0.00           H  
HETATM   27  H10 UNL     1      -1.871  -0.152   1.565  1.00  0.00           H  
HETATM   28  H11 UNL     1      -2.746   1.096   0.609  1.00  0.00           H  
HETATM   29  H12 UNL     1      -5.028   0.178   0.726  1.00  0.00           H  
HETATM   30  H13 UNL     1      -4.825  -0.506  -1.794  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   18
CONECT    4    5    6   19
CONECT    5   20
CONECT    6    7    8   21
CONECT    7   22
CONECT    8    9   10   23
CONECT    9   24
CONECT   10   11   12   25
CONECT   11   26
CONECT   12   13   27   28
CONECT   13   14
CONECT   14   15   15   16   17
CONECT   16   29
CONECT   17   30
END

HMDB0001316
     RDKit          3D
6-Phosphogluconic acid
 30 29  0  0  0  0  0  0  0  0999 V2000
    2.4761   -1.9317    0.8332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730   -1.1125    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5593   -1.0592    0.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313   -0.2256   -0.7411 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9267    0.5752   -1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360    0.7297   -0.3663 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4807    1.5015   -1.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733    0.0387    0.0870 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0464   -0.7858   -0.9534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433    1.0747    0.2675 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3615    1.9683    1.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297    0.3464    0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2507   -0.5727   -0.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6734   -1.3906   -0.1061 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.3969   -2.8145    0.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5259   -0.6030    1.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6367   -1.4421   -1.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890   -1.3241    0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781   -0.8157   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0063    1.2583   -0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783    1.4159    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    0.8632   -2.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063   -0.5552    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605   -0.1572   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515    1.5823   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593    2.8197    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706   -0.1516    1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458    1.0956    0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0275    0.1776    0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8249   -0.5057   -1.7938 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
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
  3 18  1  0
  4 19  1  6
  5 20  1  0
  6 21  1  1
  7 22  1  0
  8 23  1  1
  9 24  1  0
 10 25  1  6
 11 26  1  0
 12 27  1  0
 12 28  1  0
 16 29  1  0
 17 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-Phospho-D-gluconate	ChEBI
6-Phospho-D-gluconic acid	Generator
6-Phosphogluconate	Generator
6-O-Phosphono-D-gluconic acid	HMDB
6-p-Gluconate	HMDB
D-Gluconic acid 6-(dihydrogen phosphate)	HMDB
D-Gluconic acid 6-phosphate	HMDB
Gluconic acid-6-phosphate	HMDB
Gluconate 6-phosphate	HMDB

Chemical Formula

C₆H₁₃O₁₀P

Average Molecular Weight

276.1352

Monoisotopic Molecular Weight

276.024633148

IUPAC Name

(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)hexanoic acid

Traditional Name

6-phosphogluconic acid

CAS Registry Number

921-62-0

SMILES

O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

InChI Identifier

InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1

InChI Key

BIRSGZKFKXLSJQ-SQOUGZDYSA-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

Gluconic_acid
Hexose monosaccharide
Monosaccharide phosphate
Medium-chain hydroxy acid
Medium-chain fatty acid
Monoalkyl phosphate
Beta-hydroxy acid
Hydroxy fatty acid
Alkyl phosphate
Fatty acid
Alpha-hydroxy acid
Phosphoric acid ester
Organic phosphoric acid derivative
Fatty acyl
Hydroxy acid
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

gluconic acid phosphate (CHEBI:48928 )

Ontology

Not Available

Adipose Tissue (HMDB: HMDB0001316)

Epithelium

Epidermis (HMDB: HMDB0001316)

Cell

Fibroblasts (HMDB: HMDB0001316)

Organ

Prostate (HMDB: HMDB0001316)
Placenta (HMDB: HMDB0001316)

Biofluid or Excreta

Non-excretory biofluid

Cellular substructure

Organelle

Endoplasmic reticulum (HMDB: HMDB0001316)

Herbs and Spices (FooDB: FOOD00866)

Other seed

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Fruit

Citrus

Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)
Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)

Berry

Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Strawberry (FooDB: FOOD00083)
Sea-buckthornberry (FooDB: FOOD00087)
Black mulberry (FooDB: FOOD00117)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Red raspberry (FooDB: FOOD00162)
Black elderberry (FooDB: FOOD00166)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)

Tropical fruit

Pome

Drupe

Peach (var.) (FooDB: FOOD00230)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Common chokecherry (FooDB: FOOD00562)

Other fruit

Jujube (FooDB: FOOD00388)
Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)

Fruits (FooDB: FOOD00871)

Cereal and cereal product

Cereal

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Potato bread (FooDB: FOOD00811)
Other bread (FooDB: FOOD00269)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Pulse

Pea

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Pulses (FooDB: FOOD00867)
Green lentil (FooDB: FOOD00970)

Lentil

Lentils (FooDB: FOOD00098)

Vegetable

Fruit vegetable

Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)
Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Groundcherry (FooDB: FOOD00371)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Stalk vegetable

Onion-family vegetable

Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)
Allium (FooDB: FOOD00005)
Garden onion (FooDB: FOOD00006)
Leek (FooDB: FOOD00007)
Shallot (FooDB: FOOD00243)
Wild leek (FooDB: FOOD00396)

Cabbage

Leaf vegetable

Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)
Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)

Root vegetable

Tuber

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Brassica

Brassicas (FooDB: FOOD00857)

Shoot vegetable

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Nut

Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)
Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)
Mixed nuts (FooDB: FOOD00771)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Horned melon (FooDB: FOOD00761)
Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)
Hibiscus tea (FooDB: FOOD00723)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Animal origin

Poultry

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)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

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)

Equine

Horse (FooDB: FOOD00378)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Pentose Phosphate Pathway (HMDB: HMDB0001316)
Warburg Effect (PathBank: SMP0000654)

Disease pathway

Glucose-6-phosphate Dehydrogenase Deficiency (PathBank: SMP0000518)
Ribose-5-phosphate Isomerase Deficiency (PathBank: SMP0000519)
Transaldolase Deficiency (PathBank: SMP0000520)

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

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Astarita_neg	142.0	30932474
[M-H]-	Baker	145.749	30932474
[M-H]-	Not Available	144.4	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000420

Predicted Molecular Properties

Property	Value	Source
Water Solubility	20.7 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-3.5	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	1.49	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	184.98 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	49.14 m³·mol⁻¹	ChemAxon
Polarizability	21.6 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]+	159.962	31661259
DarkChem	[M+H]+	159.962	31661259
DarkChem	[M-H]-	150.784	31661259
DarkChem	[M-H]-	150.784	31661259
AllCCS	[M+H]+	158.3	32859911
AllCCS	[M-H]-	149.452	32859911
DeepCCS	[M+H]+	154.187	30932474
DeepCCS	[M-H]-	151.791	30932474
DeepCCS	[M-2H]-	185.702	30932474
DeepCCS	[M+Na]+	160.92	30932474
AllCCS	[M+H]+	158.3	32859911
AllCCS	[M+H-H2O]+	155.1	32859911
AllCCS	[M+NH4]+	161.3	32859911
AllCCS	[M+Na]+	162.1	32859911
AllCCS	[M-H]-	149.5	32859911
AllCCS	[M+Na-2H]-	149.9	32859911
AllCCS	[M+HCOO]-	150.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Phosphogluconic acid	O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O	3407.9	Standard polar	33892256
6-Phosphogluconic acid	O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O	2002.0	Standard non polar	33892256
6-Phosphogluconic acid	O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O	2340.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Phosphogluconic acid,1TMS,isomer #1	C[Si](C)(C)O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O	2299.7	Semi standard non polar	33892256
6-Phosphogluconic acid,1TMS,isomer #2	C[Si](C)(C)O[C@H]([C@H](O)COP(=O)(O)O)[C@H](O)[C@@H](O)C(=O)O	2267.7	Semi standard non polar	33892256
6-Phosphogluconic acid,1TMS,isomer #3	C[Si](C)(C)O[C@H]([C@@H](O)C(=O)O)[C@H](O)[C@H](O)COP(=O)(O)O	2251.4	Semi standard non polar	33892256
6-Phosphogluconic acid,1TMS,isomer #4	C[Si](C)(C)O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	2264.3	Semi standard non polar	33892256
6-Phosphogluconic acid,1TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	2241.0	Semi standard non polar	33892256
6-Phosphogluconic acid,1TMS,isomer #6	C[Si](C)(C)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O	2339.8	Semi standard non polar	33892256
6-Phosphogluconic acid,2TMS,isomer #1	C[Si](C)(C)O[C@H]([C@@H](COP(=O)(O)O)O[Si](C)(C)C)[C@H](O)[C@@H](O)C(=O)O	2260.9	Semi standard non polar	33892256
6-Phosphogluconic acid,2TMS,isomer #10	C[Si](C)(C)O[C@H]([C@@H](O[Si](C)(C)C)C(=O)O)[C@H](O)[C@H](O)COP(=O)(O)O	2245.2	Semi standard non polar	33892256
6-Phosphogluconic acid,2TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)COP(=O)(O)O	2210.9	Semi standard non polar	33892256
6-Phosphogluconic acid,2TMS,isomer #12	C[Si](C)(C)O[C@H]([C@@H](O)C(=O)O)[C@H](O)[C@H](O)COP(=O)(O)O[Si](C)(C)C	2273.1	Semi standard non polar	33892256
6-Phosphogluconic acid,2TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	2221.2	Semi standard non polar	33892256
6-Phosphogluconic acid,2TMS,isomer #14	C[Si](C)(C)O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O[Si](C)(C)C	2315.9	Semi standard non polar	33892256
6-Phosphogluconic acid,2TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O[Si](C)(C)C	2300.6	Semi standard non polar	33892256
6-Phosphogluconic acid,2TMS,isomer #16	C[Si](C)(C)OP(=O)(OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O)O[Si](C)(C)C	2327.5	Semi standard non polar	33892256
6-Phosphogluconic acid,2TMS,isomer #2	C[Si](C)(C)O[C@H]([C@@H](O)C(=O)O)[C@H](O)[C@@H](COP(=O)(O)O)O[Si](C)(C)C	2241.9	Semi standard non polar	33892256
6-Phosphogluconic acid,2TMS,isomer #3	C[Si](C)(C)O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O	2271.9	Semi standard non polar	33892256
6-Phosphogluconic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[Si](C)(C)C	2226.0	Semi standard non polar	33892256
6-Phosphogluconic acid,2TMS,isomer #5	C[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O	2322.7	Semi standard non polar	33892256
6-Phosphogluconic acid,2TMS,isomer #6	C[Si](C)(C)O[C@H]([C@H](O)COP(=O)(O)O)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O	2217.2	Semi standard non polar	33892256
6-Phosphogluconic acid,2TMS,isomer #7	C[Si](C)(C)O[C@@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O	2261.9	Semi standard non polar	33892256
6-Phosphogluconic acid,2TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O	2208.6	Semi standard non polar	33892256
6-Phosphogluconic acid,2TMS,isomer #9	C[Si](C)(C)O[C@H]([C@H](O)COP(=O)(O)O[Si](C)(C)C)[C@H](O)[C@@H](O)C(=O)O	2288.3	Semi standard non polar	33892256
6-Phosphogluconic acid,3TMS,isomer #1	C[Si](C)(C)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O	2231.9	Semi standard non polar	33892256
6-Phosphogluconic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2266.7	Semi standard non polar	33892256
6-Phosphogluconic acid,3TMS,isomer #11	C[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O	2286.3	Semi standard non polar	33892256
6-Phosphogluconic acid,3TMS,isomer #12	C[Si](C)(C)O[C@H]([C@@H](O[Si](C)(C)C)C(=O)O)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O	2252.0	Semi standard non polar	33892256
6-Phosphogluconic acid,3TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O	2212.8	Semi standard non polar	33892256
6-Phosphogluconic acid,3TMS,isomer #14	C[Si](C)(C)O[C@H]([C@H](O)COP(=O)(O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O	2263.8	Semi standard non polar	33892256
6-Phosphogluconic acid,3TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O	2238.8	Semi standard non polar	33892256
6-Phosphogluconic acid,3TMS,isomer #16	C[Si](C)(C)O[C@@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O[Si](C)(C)C	2307.6	Semi standard non polar	33892256
6-Phosphogluconic acid,3TMS,isomer #17	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O[Si](C)(C)C	2266.9	Semi standard non polar	33892256
6-Phosphogluconic acid,3TMS,isomer #18	C[Si](C)(C)O[C@H]([C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O)[C@@H](O)C(=O)O	2286.3	Semi standard non polar	33892256
6-Phosphogluconic acid,3TMS,isomer #19	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)COP(=O)(O)O	2209.1	Semi standard non polar	33892256
6-Phosphogluconic acid,3TMS,isomer #2	C[Si](C)(C)O[C@@H]([C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O)[C@@H](COP(=O)(O)O)O[Si](C)(C)C	2274.1	Semi standard non polar	33892256
6-Phosphogluconic acid,3TMS,isomer #20	C[Si](C)(C)O[C@H]([C@@H](O[Si](C)(C)C)C(=O)O)[C@H](O)[C@H](O)COP(=O)(O)O[Si](C)(C)C	2258.6	Semi standard non polar	33892256
6-Phosphogluconic acid,3TMS,isomer #21	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)COP(=O)(O)O[Si](C)(C)C	2246.1	Semi standard non polar	33892256
6-Phosphogluconic acid,3TMS,isomer #22	C[Si](C)(C)O[C@H]([C@@H](O)C(=O)O)[C@H](O)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2252.7	Semi standard non polar	33892256
6-Phosphogluconic acid,3TMS,isomer #23	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O[Si](C)(C)C	2249.5	Semi standard non polar	33892256
6-Phosphogluconic acid,3TMS,isomer #24	C[Si](C)(C)O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2295.6	Semi standard non polar	33892256
6-Phosphogluconic acid,3TMS,isomer #25	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2289.2	Semi standard non polar	33892256
6-Phosphogluconic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)O[Si](C)(C)C	2220.4	Semi standard non polar	33892256
6-Phosphogluconic acid,3TMS,isomer #4	C[Si](C)(C)O[C@H]([C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O)[C@@H](O)C(=O)O	2271.7	Semi standard non polar	33892256
6-Phosphogluconic acid,3TMS,isomer #5	C[Si](C)(C)O[C@H]([C@@H](O[Si](C)(C)C)C(=O)O)[C@H](O)[C@@H](COP(=O)(O)O)O[Si](C)(C)C	2252.4	Semi standard non polar	33892256
6-Phosphogluconic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O)O[Si](C)(C)C	2219.4	Semi standard non polar	33892256
6-Phosphogluconic acid,3TMS,isomer #7	C[Si](C)(C)O[C@H]([C@@H](O)C(=O)O)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2268.4	Semi standard non polar	33892256
6-Phosphogluconic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[Si](C)(C)C	2228.7	Semi standard non polar	33892256
6-Phosphogluconic acid,3TMS,isomer #9	C[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O	2293.1	Semi standard non polar	33892256
6-Phosphogluconic acid,4TMS,isomer #1	C[Si](C)(C)O[C@H]([C@@H](O[Si](C)(C)C)C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)O[Si](C)(C)C	2264.6	Semi standard non polar	33892256
6-Phosphogluconic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2307.1	Semi standard non polar	33892256
6-Phosphogluconic acid,4TMS,isomer #11	C[Si](C)(C)O[C@H]([C@@H](O)C(=O)O)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2327.3	Semi standard non polar	33892256
6-Phosphogluconic acid,4TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2302.1	Semi standard non polar	33892256
6-Phosphogluconic acid,4TMS,isomer #13	C[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O	2358.7	Semi standard non polar	33892256
6-Phosphogluconic acid,4TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2348.9	Semi standard non polar	33892256
6-Phosphogluconic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O	2250.4	Semi standard non polar	33892256
6-Phosphogluconic acid,4TMS,isomer #16	C[Si](C)(C)O[C@H]([C@@H](O[Si](C)(C)C)C(=O)O)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O[Si](C)(C)C	2322.7	Semi standard non polar	33892256
6-Phosphogluconic acid,4TMS,isomer #17	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O[Si](C)(C)C	2304.8	Semi standard non polar	33892256
6-Phosphogluconic acid,4TMS,isomer #18	C[Si](C)(C)O[C@H]([C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O	2330.7	Semi standard non polar	33892256
6-Phosphogluconic acid,4TMS,isomer #19	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O[Si](C)(C)C	2319.9	Semi standard non polar	33892256
6-Phosphogluconic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)O[Si](C)(C)C	2248.0	Semi standard non polar	33892256
6-Phosphogluconic acid,4TMS,isomer #20	C[Si](C)(C)O[C@@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2372.2	Semi standard non polar	33892256
6-Phosphogluconic acid,4TMS,isomer #21	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2347.6	Semi standard non polar	33892256
6-Phosphogluconic acid,4TMS,isomer #22	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)COP(=O)(O)O[Si](C)(C)C	2280.5	Semi standard non polar	33892256
6-Phosphogluconic acid,4TMS,isomer #23	C[Si](C)(C)O[C@H]([C@@H](O[Si](C)(C)C)C(=O)O)[C@H](O)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2333.6	Semi standard non polar	33892256
6-Phosphogluconic acid,4TMS,isomer #24	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2320.2	Semi standard non polar	33892256
6-Phosphogluconic acid,4TMS,isomer #25	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2318.3	Semi standard non polar	33892256
6-Phosphogluconic acid,4TMS,isomer #3	C[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O	2299.0	Semi standard non polar	33892256
6-Phosphogluconic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)O[Si](C)(C)C	2267.8	Semi standard non polar	33892256
6-Phosphogluconic acid,4TMS,isomer #5	C[Si](C)(C)O[C@@H]([C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2348.2	Semi standard non polar	33892256
6-Phosphogluconic acid,4TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2311.3	Semi standard non polar	33892256
6-Phosphogluconic acid,4TMS,isomer #7	C[Si](C)(C)O[C@H]([C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O)[C@@H](O)C(=O)O	2330.0	Semi standard non polar	33892256
6-Phosphogluconic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O)O[Si](C)(C)C	2257.1	Semi standard non polar	33892256
6-Phosphogluconic acid,4TMS,isomer #9	C[Si](C)(C)O[C@H]([C@@H](O[Si](C)(C)C)C(=O)O)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2324.8	Semi standard non polar	33892256
6-Phosphogluconic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O)O[Si](C)(C)C	2261.8	Semi standard non polar	33892256
6-Phosphogluconic acid,5TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2370.1	Semi standard non polar	33892256
6-Phosphogluconic acid,5TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2372.4	Semi standard non polar	33892256
6-Phosphogluconic acid,5TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O)O[Si](C)(C)C	2319.7	Semi standard non polar	33892256
6-Phosphogluconic acid,5TMS,isomer #13	C[Si](C)(C)O[C@H]([C@@H](O[Si](C)(C)C)C(=O)O)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2378.5	Semi standard non polar	33892256
6-Phosphogluconic acid,5TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2359.7	Semi standard non polar	33892256
6-Phosphogluconic acid,5TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2362.5	Semi standard non polar	33892256
6-Phosphogluconic acid,5TMS,isomer #16	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2349.8	Semi standard non polar	33892256
6-Phosphogluconic acid,5TMS,isomer #2	C[Si](C)(C)O[C@H]([C@@H](O[Si](C)(C)C)C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2344.1	Semi standard non polar	33892256
6-Phosphogluconic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2323.9	Semi standard non polar	33892256
6-Phosphogluconic acid,5TMS,isomer #4	C[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O	2367.8	Semi standard non polar	33892256
6-Phosphogluconic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2334.6	Semi standard non polar	33892256
6-Phosphogluconic acid,5TMS,isomer #6	C[Si](C)(C)O[C@@H]([C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2393.1	Semi standard non polar	33892256
6-Phosphogluconic acid,5TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2377.8	Semi standard non polar	33892256
6-Phosphogluconic acid,5TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2324.2	Semi standard non polar	33892256
6-Phosphogluconic acid,5TMS,isomer #9	C[Si](C)(C)O[C@H]([C@@H](O[Si](C)(C)C)C(=O)O)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2383.5	Semi standard non polar	33892256
6-Phosphogluconic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2345.6	Semi standard non polar	33892256
6-Phosphogluconic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2337.4	Standard non polar	33892256
6-Phosphogluconic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2766.0	Standard polar	33892256
6-Phosphogluconic acid,6TMS,isomer #2	C[Si](C)(C)O[C@H]([C@@H](O[Si](C)(C)C)C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2395.9	Semi standard non polar	33892256
6-Phosphogluconic acid,6TMS,isomer #2	C[Si](C)(C)O[C@H]([C@@H](O[Si](C)(C)C)C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2310.1	Standard non polar	33892256
6-Phosphogluconic acid,6TMS,isomer #2	C[Si](C)(C)O[C@H]([C@@H](O[Si](C)(C)C)C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2627.3	Standard polar	33892256
6-Phosphogluconic acid,6TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2359.4	Semi standard non polar	33892256
6-Phosphogluconic acid,6TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2350.3	Standard non polar	33892256
6-Phosphogluconic acid,6TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2618.6	Standard polar	33892256
6-Phosphogluconic acid,6TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2364.2	Semi standard non polar	33892256
6-Phosphogluconic acid,6TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2348.9	Standard non polar	33892256
6-Phosphogluconic acid,6TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2624.6	Standard polar	33892256
6-Phosphogluconic acid,6TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2356.2	Semi standard non polar	33892256
6-Phosphogluconic acid,6TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2352.7	Standard non polar	33892256
6-Phosphogluconic acid,6TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2648.5	Standard polar	33892256
6-Phosphogluconic acid,6TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2354.0	Semi standard non polar	33892256
6-Phosphogluconic acid,6TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2343.5	Standard non polar	33892256
6-Phosphogluconic acid,6TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2634.5	Standard polar	33892256
6-Phosphogluconic acid,7TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2420.1	Semi standard non polar	33892256
6-Phosphogluconic acid,7TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2399.4	Standard non polar	33892256
6-Phosphogluconic acid,7TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2600.4	Standard polar	33892256
6-Phosphogluconic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O	2531.5	Semi standard non polar	33892256
6-Phosphogluconic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]([C@H](O)COP(=O)(O)O)[C@H](O)[C@@H](O)C(=O)O	2514.6	Semi standard non polar	33892256
6-Phosphogluconic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]([C@@H](O)C(=O)O)[C@H](O)[C@H](O)COP(=O)(O)O	2487.5	Semi standard non polar	33892256
6-Phosphogluconic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	2521.1	Semi standard non polar	33892256
6-Phosphogluconic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	2512.0	Semi standard non polar	33892256
6-Phosphogluconic acid,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O	2584.3	Semi standard non polar	33892256
6-Phosphogluconic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]([C@@H](COP(=O)(O)O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)C(=O)O	2658.6	Semi standard non polar	33892256
6-Phosphogluconic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[C@H](O)[C@H](O)COP(=O)(O)O	2636.6	Semi standard non polar	33892256
6-Phosphogluconic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)COP(=O)(O)O	2643.2	Semi standard non polar	33892256
6-Phosphogluconic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@H]([C@@H](O)C(=O)O)[C@H](O)[C@H](O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2689.9	Semi standard non polar	33892256
6-Phosphogluconic acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	2638.8	Semi standard non polar	33892256
6-Phosphogluconic acid,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2734.2	Semi standard non polar	33892256
6-Phosphogluconic acid,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2752.9	Semi standard non polar	33892256
6-Phosphogluconic acid,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O)O[Si](C)(C)C(C)(C)C	2770.5	Semi standard non polar	33892256
6-Phosphogluconic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]([C@@H](O)C(=O)O)[C@H](O)[C@@H](COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2640.2	Semi standard non polar	33892256
6-Phosphogluconic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O	2668.5	Semi standard non polar	33892256
6-Phosphogluconic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2651.6	Semi standard non polar	33892256
6-Phosphogluconic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O	2729.2	Semi standard non polar	33892256
6-Phosphogluconic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]([C@H](O)COP(=O)(O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)O	2628.8	Semi standard non polar	33892256
6-Phosphogluconic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COP(=O)(O)O	2683.9	Semi standard non polar	33892256
6-Phosphogluconic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COP(=O)(O)O	2650.8	Semi standard non polar	33892256
6-Phosphogluconic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@H]([C@H](O)COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)C(=O)O	2711.4	Semi standard non polar	33892256
6-Phosphogluconic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)O	2853.8	Semi standard non polar	33892256
6-Phosphogluconic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2928.0	Semi standard non polar	33892256
6-Phosphogluconic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O	2940.4	Semi standard non polar	33892256
6-Phosphogluconic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COP(=O)(O)O	2869.6	Semi standard non polar	33892256
6-Phosphogluconic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COP(=O)(O)O	2861.0	Semi standard non polar	33892256
6-Phosphogluconic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@H]([C@H](O)COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)O	2886.4	Semi standard non polar	33892256
6-Phosphogluconic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COP(=O)(O)O	2875.7	Semi standard non polar	33892256
6-Phosphogluconic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)O[C@@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2951.0	Semi standard non polar	33892256
6-Phosphogluconic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2925.0	Semi standard non polar	33892256
6-Phosphogluconic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)O[C@H]([C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)C(=O)O	2929.6	Semi standard non polar	33892256
6-Phosphogluconic acid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)COP(=O)(O)O	2847.5	Semi standard non polar	33892256
6-Phosphogluconic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]([C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[C@@H](COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2892.1	Semi standard non polar	33892256
6-Phosphogluconic acid,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)O[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[C@H](O)[C@H](O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2895.9	Semi standard non polar	33892256
6-Phosphogluconic acid,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2909.4	Semi standard non polar	33892256
6-Phosphogluconic acid,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)O[C@H]([C@@H](O)C(=O)O)[C@H](O)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2905.4	Semi standard non polar	33892256
6-Phosphogluconic acid,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	2904.2	Semi standard non polar	33892256
6-Phosphogluconic acid,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2946.9	Semi standard non polar	33892256
6-Phosphogluconic acid,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2951.2	Semi standard non polar	33892256
6-Phosphogluconic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2862.3	Semi standard non polar	33892256
6-Phosphogluconic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]([C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)C(=O)O	2892.5	Semi standard non polar	33892256
6-Phosphogluconic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[C@H](O)[C@@H](COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2871.6	Semi standard non polar	33892256
6-Phosphogluconic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2862.2	Semi standard non polar	33892256
6-Phosphogluconic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@H]([C@@H](O)C(=O)O)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2891.5	Semi standard non polar	33892256
6-Phosphogluconic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	2864.7	Semi standard non polar	33892256
6-Phosphogluconic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O	2930.7	Semi standard non polar	33892256
6-Phosphogluconic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3120.6	Semi standard non polar	33892256
6-Phosphogluconic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3147.4	Semi standard non polar	33892256
6-Phosphogluconic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@H]([C@@H](O)C(=O)O)[C@H](O)[C@@H](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	3155.8	Semi standard non polar	33892256
6-Phosphogluconic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3132.6	Semi standard non polar	33892256
6-Phosphogluconic acid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O	3183.3	Semi standard non polar	33892256
6-Phosphogluconic acid,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](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	3152.7	Semi standard non polar	33892256
6-Phosphogluconic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COP(=O)(O)O	3111.7	Semi standard non polar	33892256
6-Phosphogluconic acid,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)O[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3155.2	Semi standard non polar	33892256
6-Phosphogluconic acid,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3145.4	Semi standard non polar	33892256
6-Phosphogluconic acid,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)O[C@H]([C@H](O)COP(=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)C(=O)O	3151.2	Semi standard non polar	33892256
6-Phosphogluconic acid,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3158.7	Semi standard non polar	33892256
6-Phosphogluconic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3103.7	Semi standard non polar	33892256
6-Phosphogluconic acid,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)O[C@@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3200.5	Semi standard non polar	33892256
6-Phosphogluconic acid,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3157.0	Semi standard non polar	33892256
6-Phosphogluconic acid,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3113.9	Semi standard non polar	33892256
6-Phosphogluconic acid,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)O[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[C@H](O)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3149.2	Semi standard non polar	33892256
6-Phosphogluconic acid,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3135.0	Semi standard non polar	33892256
6-Phosphogluconic acid,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3128.9	Semi standard non polar	33892256
6-Phosphogluconic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)O	3131.8	Semi standard non polar	33892256
6-Phosphogluconic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3120.1	Semi standard non polar	33892256
6-Phosphogluconic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]([C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3179.4	Semi standard non polar	33892256
6-Phosphogluconic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3136.2	Semi standard non polar	33892256
6-Phosphogluconic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@H]([C@@H](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)[C@H](O)[C@@H](O)C(=O)O	3155.1	Semi standard non polar	33892256
6-Phosphogluconic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3109.5	Semi standard non polar	33892256
6-Phosphogluconic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3160.5	Semi standard non polar	33892256
6-Phosphogluconic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3353.4	Semi standard non polar	33892256
6-Phosphogluconic acid,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](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	3385.4	Semi standard non polar	33892256
6-Phosphogluconic acid,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@@H](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	3371.9	Semi standard non polar	33892256
6-Phosphogluconic acid,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3369.6	Semi standard non polar	33892256
6-Phosphogluconic acid,5TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3400.1	Semi standard non polar	33892256
6-Phosphogluconic acid,5TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3379.5	Semi standard non polar	33892256
6-Phosphogluconic acid,5TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3385.4	Semi standard non polar	33892256
6-Phosphogluconic acid,5TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3352.4	Semi standard non polar	33892256
6-Phosphogluconic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3396.8	Semi standard non polar	33892256
6-Phosphogluconic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3375.3	Semi standard non polar	33892256
6-Phosphogluconic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H](COP(=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[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)O	3391.8	Semi standard non polar	33892256
6-Phosphogluconic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3383.8	Semi standard non polar	33892256
6-Phosphogluconic acid,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]([C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[C@@H](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	3426.7	Semi standard non polar	33892256
6-Phosphogluconic acid,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](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	3383.9	Semi standard non polar	33892256
6-Phosphogluconic acid,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3372.1	Semi standard non polar	33892256
6-Phosphogluconic acid,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[C@H](O)[C@@H](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	3408.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 6-Phosphogluconic acid GC-MS (5 TMS)	splash10-0uxu-0933000000-d0c837bb667abbae2ce0	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 6-Phosphogluconic acid GC-MS (7 TMS)	splash10-00ks-1978000000-c7702d284ad9f06bb5c0	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 6-Phosphogluconic acid GC-MS (Non-derivatized)	splash10-0uxu-0933000000-d0c837bb667abbae2ce0	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 6-Phosphogluconic acid GC-MS (Non-derivatized)	splash10-00ks-1978000000-c7702d284ad9f06bb5c0	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Phosphogluconic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4j-9430000000-e4198ba354325082e116	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Phosphogluconic acid GC-MS (5 TMS) - 70eV, Positive	splash10-00dl-7192047000-e8fa0bd25a22fa6fd28b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Phosphogluconic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Phosphogluconic acid 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Phosphogluconic acid Quattro_QQQ 10V, Negative-QTOF (Annotated)	splash10-00dj-5090000000-a1b0f01abec0e4fb22c5	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Phosphogluconic acid Quattro_QQQ 25V, Negative-QTOF (Annotated)	splash10-002b-9000000000-780e6dc35ed33dde8b62	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Phosphogluconic acid Quattro_QQQ 40V, Negative-QTOF (Annotated)	splash10-004i-9000000000-df8e5979c41c127eff41	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Phosphogluconic acid LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOF	splash10-00b9-0495110000-a9d468f24ea04c2dd0d2	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Phosphogluconic acid LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOF	splash10-0002-9100000000-25ef4bb1cdb69b6418ce	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Phosphogluconic acid LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOF	splash10-0a4j-5090000000-6db5e52f38f29e35f42a	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Phosphogluconic acid LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOF	splash10-004i-0090000000-b6ed9e59bd4492f4b5ce	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Phosphogluconic acid LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative-QTOF	splash10-004i-0190000000-50702b7e8f4b7289d218	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Phosphogluconic acid LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative-QTOF	splash10-004j-9260000000-e356e1c75aa70d0065f9	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Phosphogluconic acid LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative-QTOF	splash10-002b-9100000000-5be967e173f74d688dc2	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Phosphogluconic acid LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative-QTOF	splash10-004j-9000000000-1c5eda88c214ef66d7b6	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Phosphogluconic acid LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative-QTOF	splash10-004i-9000000000-e1b81e634eb90448b9cd	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Phosphogluconic acid LC-ESI-QQ , negative-QTOF	splash10-004i-0090000000-50702b7e8f4b7289d218	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Phosphogluconic acid LC-ESI-QQ , negative-QTOF	splash10-004j-9260000000-20df41bde9cbb406f532	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Phosphogluconic acid LC-ESI-QQ , negative-QTOF	splash10-002b-9100000000-56434d8c214a22e12603	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Phosphogluconic acid LC-ESI-QQ , negative-QTOF	splash10-004j-9000000000-1c5eda88c214ef66d7b6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Phosphogluconic acid LC-ESI-QQ , negative-QTOF	splash10-004i-9000000000-e1b81e634eb90448b9cd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Phosphogluconic acid LC-ESI-ITFT , negative-QTOF	splash10-0002-9100000000-25ef4bb1cdb69b6418ce	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Phosphogluconic acid LC-ESI-ITFT , negative-QTOF	splash10-0a4j-5090000000-6db5e52f38f29e35f42a	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Phosphogluconic acid 10V, Positive-QTOF	splash10-056r-2590000000-53a3a79c2cc73c243e4e	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Phosphogluconic acid 20V, Positive-QTOF	splash10-0a6v-7920000000-e9b87a1b1cd046187a03	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Phosphogluconic acid 40V, Positive-QTOF	splash10-0a6r-9400000000-299a98a9b8ecad68997d	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Phosphogluconic acid 10V, Negative-QTOF	splash10-004i-9830000000-f784c955d104bea3213f	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Phosphogluconic acid 20V, Negative-QTOF	splash10-004i-9300000000-bffd36c521b6f41716d9	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Phosphogluconic acid 40V, Negative-QTOF	splash10-004i-9000000000-d27f7e55395c8a6e1547	2016-09-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	2012-12-04	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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Endoplasmic reticulum

Biospecimen Locations

Blood
Cellular Cytoplasm
Saliva
Urine

Tissue Locations

Adipose Tissue
Epidermis
Fibroblasts
Placenta
Prostate

Pathways

Name	SMPDB/PathBank	KEGG
pentose phosphate pathway	Not Available	Not Available
Glucose-6-phosphate dehydrogenase deficiency		Not Available
Ribose-5-phosphate isomerase deficiency		Not Available
Transaldolase deficiency		Not Available
Warburg Effect		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Cellular Cytoplasm	Detected and Quantified	2720 uM	Adult (>18 years old)	Both	Normal	15882454	details
Saliva	Detected and Quantified	0.117 +/- 0.228 uM	Adult (>18 years old)	Not Specified	Normal	Sugimoto et al. (...	details
Saliva	Detected and Quantified	0.171 +/- 0.231 uM	Adult (>18 years old)	Female	Normal	Sugimoto et al. (...	details
Saliva	Detected and Quantified	0.253 +/- 0.218 uM	Adult (>18 years old)	Not Specified	Normal	Sugimoto et al. (...	details
Saliva	Detected and Quantified	0.557 +/- 0.537 uM	Adult (>18 years old)	Male	Normal	Sugimoto et al. (...	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	34436864	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25105552	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
Ni Y, Xie G, Jia W: Metabonomics of human colorectal cancer: new approaches for early diagnosis and biomarker discovery. J Proteome Res. 2014 Sep 5;13(9):3857-70. doi: 10.1021/pr500443c. Epub 2014 Aug 14. [PubMed:25105552 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

DB02076

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

6-Phosphogluconic_acid

METLIN ID

367

PubChem Compound

91493

PDB ID

Not Available

ChEBI ID

48928

Food Biomarker Ontology

Not Available

VMH ID

6PGC

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

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 ]
Nakayama Y, Kinoshita A, Tomita M: Dynamic simulation of red blood cell metabolism and its application to the analysis of a pathological condition. Theor Biol Med Model. 2005 May 9;2:18. [PubMed:15882454 ]
Wamelink MM, Struys EA, Huck JH, Roos B, van der Knaap MS, Jakobs C, Verhoeven NM: Quantification of sugar phosphate intermediates of the pentose phosphate pathway by LC-MS/MS: application to two new inherited defects of metabolism. J Chromatogr B Analyt Technol Biomed Life Sci. 2005 Aug 25;823(1):18-25. Epub 2005 Jan 23. [PubMed:16055050 ]
Chen SH, Karp LE, Scott CR, Chen W: Use of genetic markers to certify fetal origin of cultured amniotic fluid cells. Hum Genet. 1981;57(3):323-4. [PubMed:6454643 ]
Schwerd W, Fehrer HD: [The detection of inherited enzyme polymorphism in semen (author's transl)]. Z Rechtsmed. 1979 Jul 17;83(2):129-38. [PubMed:494813 ]
Ahmed N, Weidemann MJ: Purine metabolism in promyelocytic HL60 and dimethylsulphoxide-differentiated HL60 cells. Leuk Res. 1994 Jun;18(6):441-51. [PubMed:8207962 ]
Moghetti P, Bonora E, Cigolini M, Querena M, Cacciatori V, Muggeo M: Enzymatic activities related to intermediary metabolism of glucose in circulating mononuclear cells from obese humans: relationship to enzyme activity in adipose tissue. Enzyme. 1990;43(1):26-32. [PubMed:2141817 ]
Harmon CS, Phizackerley PJ: Glycogen metabolism in psoriatic epidermis and in regenerating epidermis. Clin Sci (Lond). 1984 Sep;67(3):291-8. [PubMed:6432401 ]
Harada S: Isoelectrofocusing in acetate membrane: the method and application. Clin Chim Acta. 1975 Sep 16;63(3):275-83. [PubMed:240520 ]
Swierczynski J, Goyke E, Wach L, Pankiewicz A, Kochan Z, Adamonis W, Sledzinski Z, Aleksandrowicz Z: Comparative study of the lipogenic potential of human and rat adipose tissue. Metabolism. 2000 May;49(5):594-9. [PubMed:10831168 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Enzymes

Enzyme Details

1. 6-phosphogluconolactonase

General function:: Involved in 6-phosphogluconolactonase activity
Specific function:: Hydrolysis of 6-phosphogluconolactone to 6-phosphogluconate.
Gene Name:: PGLS
Uniprot ID:: O95336
Molecular weight:: 27546.495

Reactions

6-phospho-D-glucono-1,5-lactone + Water → 6-Phosphogluconic acid	details
6-Phosphonoglucono-D-lactone + Water → 6-Phosphogluconic acid	details

Enzyme Details

2. GDH/6PGL endoplasmic bifunctional protein

General function:: Involved in 6-phosphogluconolactonase activity
Specific function:: Oxidizes glucose-6-phosphate and glucose, as well as other hexose-6-phosphates.
Gene Name:: H6PD
Uniprot ID:: O95479
Molecular weight:: 88891.99

Reactions

6-phospho-D-glucono-1,5-lactone + Water → 6-Phosphogluconic acid	details
6-Phosphonoglucono-D-lactone + Water → 6-Phosphogluconic acid	details

Enzyme Details

3. 6-phosphogluconate dehydrogenase, decarboxylating

General function:: Involved in oxidoreductase activity
Specific function:: Catalyzes the oxidative decarboxylation of 6-phosphogluconate to ribulose 5-phosphate and CO(2), with concomitant reduction of NADP to NADPH (By similarity).
Gene Name:: PGD
Uniprot ID:: P52209
Molecular weight:: 53139.56

Reactions

6-Phosphogluconic acid + NADP → D-Ribulose 5-phosphate + CO(2) + NADPH	details
6-Phosphogluconic acid + NADP → D-Ribulose 5-phosphate + Carbon dioxide + NADPH + Hydrogen Ion	details

Enzyme Details

4. Putative uncharacterized protein PGD

General function:: Involved in oxidoreductase activity
Specific function:: Not Available
Gene Name:: PGD
Uniprot ID:: A9Z1X1
Molecular weight:: 32311.5

Enzyme Details

5. Probable gluconokinase

General function:: Involved in shikimate kinase activity
Specific function:: Not Available
Gene Name:: IDNK
Uniprot ID:: Q5T6J7
Molecular weight:: 20577.63

Reactions

Adenosine triphosphate + Gluconic acid → ADP + 6-Phosphogluconic acid	details

Showing metabocard for 6-Phosphogluconic acid (HMDB0001316)

MOL for HMDB0001316 (6-Phosphogluconic acid)

3D MOL for HMDB0001316 (6-Phosphogluconic acid)

3D SDF for HMDB0001316 (6-Phosphogluconic acid)

3D-SDF for HMDB0001316 (6-Phosphogluconic acid)

PDB for HMDB0001316 (6-Phosphogluconic acid)

3D PDB for HMDB0001316 (6-Phosphogluconic acid)

SMILES for HMDB0001316 (6-Phosphogluconic acid)

INCHI for HMDB0001316 (6-Phosphogluconic acid)

Structure for HMDB0001316 (6-Phosphogluconic acid)

3D Structure for HMDB0001316 (6-Phosphogluconic acid)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions