MiMeDB: Showing metabocard for 6-Phosphogluconic acid (MMDBc0029615)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:34:39 UTC

Update Date

2024-10-15 17:52:28 UTC

Metabolite ID

MMDBc0029615

Metabolite Identification

Common Name

6-Phosphogluconic acid

Description

6-Phosphogluconic acid is an intermediate in the Pentose phosphate pathway (KEGG)

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>
MMDBc0029615

> <DATABASE_NAME>
MIME

> <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

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

Molecular Formula

C₆H₁₃O₁₀P

Average Mass

276.1352

Monoisotopic Mass

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

Functional Ontology

Physical Properties

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-MS (5 TMS)	splash10-0uxu-0933000000-d0c837bb667abbae2ce0	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (7 TMS)	splash10-00ks-1978000000-c7702d284ad9f06bb5c0	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0uxu-0933000000-d0c837bb667abbae2ce0	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-00ks-1978000000-c7702d284ad9f06bb5c0	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4j-9430000000-e4198ba354325082e116	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positive	splash10-00dl-7192047000-e8fa0bd25a22fa6fd28b	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)	splash10-00dj-5090000000-a1b0f01abec0e4fb22c5	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)	splash10-002b-9000000000-780e6dc35ed33dde8b62	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)	splash10-004i-9000000000-df8e5979c41c127eff41	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-00b9-0495110000-a9d468f24ea04c2dd0d2	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-0002-9100000000-25ef4bb1cdb69b6418ce	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-0a4j-5090000000-6db5e52f38f29e35f42a	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-004i-0090000000-b6ed9e59bd4492f4b5ce	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative	splash10-004i-0190000000-50702b7e8f4b7289d218	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative	splash10-004j-9260000000-e356e1c75aa70d0065f9	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative	splash10-002b-9100000000-5be967e173f74d688dc2	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative	splash10-004j-9000000000-1c5eda88c214ef66d7b6	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative	splash10-004i-9000000000-e1b81e634eb90448b9cd	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-004i-0090000000-50702b7e8f4b7289d218	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-004j-9260000000-20df41bde9cbb406f532	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-002b-9100000000-56434d8c214a22e12603	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-004j-9000000000-1c5eda88c214ef66d7b6	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-004i-9000000000-e1b81e634eb90448b9cd	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0002-9100000000-25ef4bb1cdb69b6418ce	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0a4j-5090000000-6db5e52f38f29e35f42a	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-004i-0090000000-b6ed9e59bd4492f4b5ce	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-002b-9100000000-15a83e588180be4c0664	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-3d9937a328c6aa73fe8a	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-004j-7190000000-26e8b7b5ea3ee85cbb61	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-002b-9100000000-39b6ad01fb7aa0ecbb1a	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 19V, positive	splash10-01ow-3390000000-1a67f265724b65046d12	2020-07-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)		2012-12-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, experimental)		2016-10-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, experimental)		2016-10-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
2D NMR	[¹H, ¹H]-TOCSY. Unexported temporarily by An Chi on Oct 15, 2021 until json or nmrML file is generated. 2D NMR Spectrum (experimental)		2012-12-04	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)		2012-12-05	View Spectrum

Biological Properties

Human Proteins and Enzymes

Human Pathways

Metabolic Reactions

Health Effects and Bioactivity

Microbial Sources

Exposure Sources

Host Biospecimen and Location

External Links

References

General References

Harada S: Isoelectrofocusing in acetate membrane: the method and application. Clin Chim Acta. 1975 Sep 16;63(3):275-83. doi: 10.1016/0009-8981(75)90048-0. [PubMed:240520 ]
Schwerd W, Fehrer HD: [The detection of inherited enzyme polymorphism in semen (author's transl)]. Z Rechtsmed. 1979 Jul 17;83(2):129-38. doi: 10.1007/BF02092269. [PubMed:494813 ]
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. doi: 10.1159/000468702. [PubMed:2141817 ]
Harmon CS, Phizackerley PJ: Glycogen metabolism in psoriatic epidermis and in regenerating epidermis. Clin Sci (Lond). 1984 Sep;67(3):291-8. doi: 10.1042/cs0670291. [PubMed:6432401 ]
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. doi: 10.1007/BF00278954. [PubMed:6454643 ]
Ahmed N, Weidemann MJ: Purine metabolism in promyelocytic HL60 and dimethylsulphoxide-differentiated HL60 cells. Leuk Res. 1994 Jun;18(6):441-51. doi: 10.1016/0145-2126(94)90080-9. [PubMed:8207962 ]
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. doi: 10.1016/s0026-0495(00)80033-5. [PubMed:10831168 ]
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. doi: 10.1186/1742-4682-2-18. [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. doi: 10.1016/j.jchromb.2005.01.001. Epub 2005 Jan 23. [PubMed:16055050 ]
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 ]
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 ]

Showing metabocard for 6-Phosphogluconic acid (MMDBc0029615)

MOL for #<Metabolite:0x00007f5391073c30>

3D MOL for #<Metabolite:0x00007f5391073c30>

3D SDF for #<Metabolite:0x00007f5391073c30>

3D-SDF for #<Metabolite:0x00007f5391073c30>

PDB for #<Metabolite:0x00007f5391073c30>

3D PDB for #<Metabolite:0x00007f5391073c30>

SMILES for #<Metabolite:0x00007f5391073c30>

INCHI for #<Metabolite:0x00007f5391073c30>

Structure for #<Metabolite:0x00007f5391073c30>

3D Structure for #<Metabolite:0x00007f5391073c30>