MiMeDB: Showing metabocard for D-Tagatose 6-phosphate (MMDBc0029846)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:44:02 UTC

Update Date

2022-08-31 17:19:26 UTC

Metabolite ID

MMDBc0029846

Metabolite Identification

Common Name

D-Tagatose 6-phosphate

Description

D-Tagatose 6-phosphate is an intermediate in galactose metabolism.

Structure

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

HMDB0006873
     RDKit          3D
D-Tagatose 6-phosphate
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.7884   -0.7155    0.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6584    0.7071    0.1126 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.9636    1.7215    1.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7239    0.9994   -1.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842    1.0504   -0.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678   -0.1280   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252    0.0737   -0.5170 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6054    0.7753    0.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147    0.3124    0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    0.7055    2.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400    0.7206   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752    1.0165    0.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998   -1.1865    0.6843 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0687   -1.6952    1.8144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -1.2677   -0.5215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1424   -2.2740   -0.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2965    2.6004    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6663    1.0254   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766   -0.6025    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602   -0.8462   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285    0.6578   -1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    1.6816    2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279   -0.0700   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    1.6163   -0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2743    1.9953    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -1.6414    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8757   -2.6427    1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166   -1.4198   -1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218   -3.1696   -0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  7  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  6
 10 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  6
 14 27  1  0
 15 28  1  6
 16 29  1  0
M  END

 
  Mrv0541 02231220542D          
 
 16 16  0  0  1  0            999 V2000
   13.0294   -8.8963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6920   -8.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2794   -9.6839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2456   -8.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3623   -8.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1048   -9.6839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7909  -10.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6323   -9.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7939   -8.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0526   -9.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5895  -10.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8068   -9.1840    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.5600   -8.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9852   -9.1840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8106   -8.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8068  -10.0095    0.0000 O   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  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  1  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029846

> <DATABASE_NAME>
MIME

> <SMILES>
OCC1(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4+,5+,6?/m1/s1

> <INCHI_KEY>
BGWGXPAPYGQALX-OEXCPVAWSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
21.04932241998269

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.11

> <JCHEM_LOGP>
-2.881565349333333

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.247455552280457

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.221675286190254

> <JCHEM_PKA_STRONGEST_BASIC>
-3.450967575782875

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
47.23369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-tagatose 6-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006873
     RDKit          3D
D-Tagatose 6-phosphate
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.7884   -0.7155    0.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6584    0.7071    0.1126 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.9636    1.7215    1.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7239    0.9994   -1.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842    1.0504   -0.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678   -0.1280   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252    0.0737   -0.5170 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6054    0.7753    0.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147    0.3124    0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    0.7055    2.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400    0.7206   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752    1.0165    0.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998   -1.1865    0.6843 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0687   -1.6952    1.8144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -1.2677   -0.5215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1424   -2.2740   -0.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2965    2.6004    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6663    1.0254   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766   -0.6025    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602   -0.8462   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285    0.6578   -1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    1.6816    2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279   -0.0700   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    1.6163   -0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2743    1.9953    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -1.6414    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8757   -2.6427    1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166   -1.4198   -1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218   -3.1696   -0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  7  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  6
 10 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  6
 14 27  1  0
 15 28  1  6
 16 29  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      24.322 -16.606   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      25.558 -15.709   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      24.788 -18.077   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.858 -16.126   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.810 -16.606   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.329 -18.077   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      23.876 -19.313   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      21.714 -17.151   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      27.615 -15.530   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      28.098 -16.998   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      27.234 -19.321   0.000  0.00  0.00           O+0
HETATM   12  P   UNK     0      20.173 -17.143   0.000  0.00  0.00           P+0
HETATM   13  O   UNK     0      29.045 -15.683   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      18.639 -17.143   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      20.180 -15.534   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      20.173 -18.684   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6    7                                                  
CONECT    4    1    8                                                       
CONECT    5    2    9   10    6                                             
CONECT    6    3   11    5                                                  
CONECT    7    3                                                            
CONECT    8    4   12                                                       
CONECT    9    5   13                                                       
CONECT   10    5                                                            
CONECT   11    6                                                            
CONECT   12    8   14   15   16                                             
CONECT   13    9                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16   12                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0006873
HETATM    1  O1  UNL     1      -3.788  -0.716   0.582  1.00  0.00           O  
HETATM    2  P1  UNL     1      -3.658   0.707   0.113  1.00  0.00           P  
HETATM    3  O2  UNL     1      -3.964   1.722   1.438  1.00  0.00           O  
HETATM    4  O3  UNL     1      -4.724   0.999  -1.154  1.00  0.00           O  
HETATM    5  O4  UNL     1      -2.084   1.050  -0.433  1.00  0.00           O  
HETATM    6  C1  UNL     1      -1.368  -0.128  -0.365  1.00  0.00           C  
HETATM    7  C2  UNL     1       0.125   0.074  -0.517  1.00  0.00           C  
HETATM    8  O5  UNL     1       0.605   0.775   0.590  1.00  0.00           O  
HETATM    9  C3  UNL     1       1.915   0.312   0.787  1.00  0.00           C  
HETATM   10  O6  UNL     1       2.378   0.706   2.027  1.00  0.00           O  
HETATM   11  C4  UNL     1       2.840   0.721  -0.325  1.00  0.00           C  
HETATM   12  O7  UNL     1       4.075   1.017   0.251  1.00  0.00           O  
HETATM   13  C5  UNL     1       1.700  -1.187   0.684  1.00  0.00           C  
HETATM   14  O8  UNL     1       1.069  -1.695   1.814  1.00  0.00           O  
HETATM   15  C6  UNL     1       0.800  -1.268  -0.521  1.00  0.00           C  
HETATM   16  O9  UNL     1      -0.142  -2.274  -0.436  1.00  0.00           O  
HETATM   17  H1  UNL     1      -4.296   2.600   1.105  1.00  0.00           H  
HETATM   18  H2  UNL     1      -5.666   1.025  -0.873  1.00  0.00           H  
HETATM   19  H3  UNL     1      -1.577  -0.603   0.621  1.00  0.00           H  
HETATM   20  H4  UNL     1      -1.660  -0.846  -1.172  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.329   0.658  -1.437  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.272   1.682   2.084  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.928  -0.070  -1.087  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.414   1.616  -0.826  1.00  0.00           H  
HETATM   25  H9  UNL     1       4.274   1.995   0.238  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.690  -1.641   0.531  1.00  0.00           H  
HETATM   27  H11 UNL     1       0.876  -2.643   1.624  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.417  -1.420  -1.425  1.00  0.00           H  
HETATM   29  H13 UNL     1       0.222  -3.170  -0.293  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   17
CONECT    4   18
CONECT    5    6
CONECT    6    7   19   20
CONECT    7    8   15   21
CONECT    8    9
CONECT    9   10   11   13
CONECT   10   22
CONECT   11   12   23   24
CONECT   12   25
CONECT   13   14   15   26
CONECT   14   27
CONECT   15   16   28
CONECT   16   29
END

HMDB0006873
     RDKit          3D
D-Tagatose 6-phosphate
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.7884   -0.7155    0.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6584    0.7071    0.1126 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.9636    1.7215    1.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7239    0.9994   -1.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842    1.0504   -0.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678   -0.1280   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252    0.0737   -0.5170 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6054    0.7753    0.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147    0.3124    0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    0.7055    2.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400    0.7206   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752    1.0165    0.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998   -1.1865    0.6843 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0687   -1.6952    1.8144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -1.2677   -0.5215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1424   -2.2740   -0.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2965    2.6004    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6663    1.0254   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766   -0.6025    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602   -0.8462   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285    0.6578   -1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    1.6816    2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279   -0.0700   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    1.6163   -0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2743    1.9953    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -1.6414    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8757   -2.6427    1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166   -1.4198   -1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218   -3.1696   -0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  7  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  6
 10 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  6
 14 27  1  0
 15 28  1  6
 16 29  1  0
M  END

Synonyms

Value	Source
D-Tagatose 6-phosphoric acid	Generator
6-O-Phosphono-D-tagatofuranose	HMDB
D-Tagatofuranose 6-(dihydrogen phosphate)	HMDB
D-Tagatofuranose 6-phosphoric acid	HMDB
D-Tagatose 6-phosphate	ChEBI

Molecular Formula

C₆H₁₃O₉P

Average Mass

260.1358

Monoisotopic Mass

260.029718526

IUPAC Name

{[(2R,3R,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy}phosphonic acid

Traditional Name

D-tagatose 6-phosphate

CAS Registry Number

Not Available

SMILES

OCC1(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4+,5+,6?/m1/s1

InChI Key

BGWGXPAPYGQALX-OEXCPVAWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Pentose phosphates

Alternative Parents

Substituents

Pentose phosphate
Pentose-5-phosphate
C-glycosyl compound
Glycosyl compound
Monosaccharide phosphate
Monoalkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Alkyl phosphate
Tetrahydrofuran
Secondary alcohol
Hemiacetal
Polyol
Organoheterocyclic compound
Oxacycle
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

D-tagatose 6-phosphate (CHEBI:4251 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	33.4 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-2.9	ChemAxon
logS	-0.89	ALOGPS
pKa (Strongest Acidic)	1.22	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	47.23 m³·mol⁻¹	ChemAxon
Polarizability	21.05 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dm-9630000000-086a5934be5be6969d4d	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-0540-8097650000-bd7cf45abb555a5c08da	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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-2980000000-6b021fc643037857d79c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dj-6950000000-9aeea6f58646b1ddfd2d	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ds-9300000000-163fede30ff57a757356	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a6r-7390000000-3b9471399e651e34edcb	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-107d49541ec3b4b1213f	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-9182363b16cd6b3e720b	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-3090000000-7ae40fd439a28bd2393e	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9010000000-53fac253975be4bb66f7	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dj-1790000000-cf4773c8e21b0c55570e	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9810000000-21980e2a6a612b295b9d	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000t-9000000000-a08dc200cb22f420d5bc	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192369	6-phosphofructokinase type C	Unknown	Q01813	Homo sapiens
MMDBp0192381	6-phosphofructokinase, liver type	Unknown	P17858	Homo sapiens
MMDBp0192384	6-phosphofructokinase, muscle type	Unknown	P08237	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0002620	Cytidine triphosphate	CDP	phosphofructokinase, liver	VMH	131802 1810251 193556 2987258 6091737
MMDBr0002621	D-Tagatose 6-phosphate	D-Tagatose 1,6-bisphosphate	phosphofructokinase, liver	VMH	131802 1810251
MMDBr0007832	Galactitol 1-phosphate	D-Tagatose 6-phosphate	Not Available	VMH	30371894
MMDBr0010653	D-Tagatose	D-Tagatose 6-phosphate	ketohexokinase (fructokinase)	VMH	30371894
MMDBr0010654	D-Tagatose 6-phosphate	Dihydroxyacetone phosphate	aldolase A, fructose-bisphosphate	VMH	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	17	Human feces; Human ; Human feces; pleural fluid plaque; bal; Human stool	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	84	Human feces; Human	Metabolic reconstruction
Bacteria	Actinobacteria	4	Human feces; Human	Metabolic reconstruction
Bacteria	Fusobacteria	1	Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	2	Human ; Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0006873

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

439396

PDB ID

Not Available

ChEBI ID

4251

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for D-Tagatose 6-phosphate (MMDBc0029846)

MOL for #<Metabolite:0x00007feca68a52b0>

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3D Structure for #<Metabolite:0x00007feca68a52b0>