MiMeDB: Showing metabocard for D-Tagatose 1,6-bisphosphate (MMDBc0029845)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:44:00 UTC

Update Date

2022-08-31 17:19:26 UTC

Metabolite ID

MMDBc0029845

Metabolite Identification

Common Name

D-Tagatose 1,6-bisphosphate

Description

D-Tagatose 1,6-bisphosphate is an intermediate in galactose metabolism.

Structure

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

HMDB0006872
     RDKit          3D
D-Tagatose 1,6-bisphosphate
 34 34  0  0  0  0  0  0  0  0999 V2000
   -4.3738    2.2067    0.2228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5015    0.8235   -0.3482 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.0851   -0.2413    0.8141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6501    0.8989   -1.5945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0403    0.2812   -1.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3002   -0.2711    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -0.6782   -0.5285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0109    0.3083   -0.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -0.2723   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929    0.0255   -1.6394 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775    0.1826    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715    1.5309    0.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    1.8766    0.1352 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.8033    2.2491    1.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8030    3.2694   -0.8356 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204    0.6203   -0.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670   -1.7634   -0.3043 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9991   -2.3379    0.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3455   -1.8239    0.2641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3038   -1.5418    1.6240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4327   -0.4521    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4981    1.2825   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684   -1.1520    0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996    0.4793    0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671   -1.0452   -1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    0.7876   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514   -0.4720    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375    0.0222    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628    3.9535   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971   -0.1629   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240   -2.2206   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539   -2.8143   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380   -2.7869    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669   -0.7621    1.8791 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
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
  9 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19  7  1  0
  3 21  1  0
  4 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  6
 10 26  1  0
 11 27  1  0
 11 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  6
 18 32  1  0
 19 33  1  1
 20 34  1  0
M  END


  Mrv1652309191822302D          

 20 20  0  0  1  0            999 V2000
   -0.5678   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -1.4519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352   -0.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886    0.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175    0.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032    0.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031    0.9745    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7030    1.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453   -0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  1  0  0  0
  2  1  1  0  0  0  0
  2  6  1  1  0  0  0
  1  3  1  0  0  0  0
  3  8  1  1  0  0  0
  3  4  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 16  1  0  0  0  0
 11 14  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  2  0  0  0  0
 16 19  1  0  0  0  0
 19 17  2  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029845

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4+,5+,6?/m1/s1

> <INCHI_KEY>
RNBGYGVWRKECFJ-OEXCPVAWSA-N

> <FORMULA>
C6H14O12P2

> <MOLECULAR_WEIGHT>
340.1157

> <EXACT_MASS>
339.996048936

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.118994724125272

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.51

> <JCHEM_LOGP>
-3.0051313806666666

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.4935700215596834

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8894221949103738

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686727898823656

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
58.1066

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S)-3,4,5-trihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006872
     RDKit          3D
D-Tagatose 1,6-bisphosphate
 34 34  0  0  0  0  0  0  0  0999 V2000
   -4.3738    2.2067    0.2228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5015    0.8235   -0.3482 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.0851   -0.2413    0.8141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6501    0.8989   -1.5945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0403    0.2812   -1.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3002   -0.2711    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -0.6782   -0.5285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0109    0.3083   -0.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -0.2723   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929    0.0255   -1.6394 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775    0.1826    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715    1.5309    0.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    1.8766    0.1352 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.8033    2.2491    1.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8030    3.2694   -0.8356 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204    0.6203   -0.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670   -1.7634   -0.3043 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9991   -2.3379    0.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3455   -1.8239    0.2641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3038   -1.5418    1.6240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4327   -0.4521    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4981    1.2825   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684   -1.1520    0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996    0.4793    0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671   -1.0452   -1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    0.7876   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514   -0.4720    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375    0.0222    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628    3.9535   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971   -0.1629   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240   -2.2206   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539   -2.8143   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380   -2.7869    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669   -0.7621    1.8791 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
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
  9 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19  7  1  0
  3 21  1  0
  4 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  6
 10 26  1  0
 11 27  1  0
 11 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  6
 18 32  1  0
 19 33  1  1
 20 34  1  0
M  END

HEADER    PROTEIN                                 19-SEP-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-SEP-18         0                                  
HETATM    1  C   UNK     0      -1.060  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.405  -1.246   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.060   0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.405   1.246   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.310   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.881  -2.710   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.306  -1.675   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.306   1.675   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.644  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.644   0.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -3.712   1.049   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -6.379   1.049   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -5.046   0.279   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0      -5.046   1.819   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0      -5.046   3.359   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.977   0.000   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.311  -2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.645   0.000   0.000  0.00  0.00           O+0
HETATM   19  P   UNK     0       5.311  -0.770   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0       5.311   0.770   0.000  0.00  0.00           O+0
CONECT    1    7    2    3                                                  
CONECT    2    1    6    5                                                  
CONECT    3    1    8    4                                                  
CONECT    4    3    5                                                       
CONECT    5    2    4    9   10                                             
CONECT    6    2                                                            
CONECT    7    1                                                            
CONECT    8    3   11                                                       
CONECT    9    5   16                                                       
CONECT   10    5                                                            
CONECT   11    8   14                                                       
CONECT   12   14                                                            
CONECT   13   14                                                            
CONECT   14   11   12   13   15                                             
CONECT   15   14                                                            
CONECT   16    9   19                                                       
CONECT   17   19                                                            
CONECT   18   19                                                            
CONECT   19   16   17   18   20                                             
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0006872
HETATM    1  O1  UNL     1      -4.374   2.207   0.223  1.00  0.00           O  
HETATM    2  P1  UNL     1      -4.501   0.824  -0.348  1.00  0.00           P  
HETATM    3  O2  UNL     1      -5.085  -0.241   0.814  1.00  0.00           O  
HETATM    4  O3  UNL     1      -5.650   0.899  -1.595  1.00  0.00           O  
HETATM    5  O4  UNL     1      -3.040   0.281  -1.023  1.00  0.00           O  
HETATM    6  C1  UNL     1      -2.300  -0.271   0.031  1.00  0.00           C  
HETATM    7  C2  UNL     1      -0.967  -0.678  -0.528  1.00  0.00           C  
HETATM    8  O5  UNL     1      -0.011   0.308  -0.407  1.00  0.00           O  
HETATM    9  C3  UNL     1       1.238  -0.272  -0.457  1.00  0.00           C  
HETATM   10  O6  UNL     1       1.893   0.026  -1.639  1.00  0.00           O  
HETATM   11  C4  UNL     1       2.077   0.183   0.731  1.00  0.00           C  
HETATM   12  O7  UNL     1       2.371   1.531   0.684  1.00  0.00           O  
HETATM   13  P2  UNL     1       3.915   1.877   0.135  1.00  0.00           P  
HETATM   14  O8  UNL     1       4.803   2.249   1.310  1.00  0.00           O  
HETATM   15  O9  UNL     1       3.803   3.269  -0.836  1.00  0.00           O  
HETATM   16  O10 UNL     1       4.620   0.620  -0.722  1.00  0.00           O  
HETATM   17  C5  UNL     1       1.067  -1.763  -0.304  1.00  0.00           C  
HETATM   18  O11 UNL     1       1.999  -2.338   0.538  1.00  0.00           O  
HETATM   19  C6  UNL     1      -0.345  -1.824   0.264  1.00  0.00           C  
HETATM   20  O12 UNL     1      -0.304  -1.542   1.624  1.00  0.00           O  
HETATM   21  H1  UNL     1      -4.433  -0.452   1.524  1.00  0.00           H  
HETATM   22  H2  UNL     1      -6.498   1.282  -1.248  1.00  0.00           H  
HETATM   23  H3  UNL     1      -2.868  -1.152   0.390  1.00  0.00           H  
HETATM   24  H4  UNL     1      -2.200   0.479   0.827  1.00  0.00           H  
HETATM   25  H5  UNL     1      -1.067  -1.045  -1.568  1.00  0.00           H  
HETATM   26  H6  UNL     1       1.434   0.788  -2.081  1.00  0.00           H  
HETATM   27  H7  UNL     1       2.951  -0.472   0.864  1.00  0.00           H  
HETATM   28  H8  UNL     1       1.438   0.022   1.635  1.00  0.00           H  
HETATM   29  H9  UNL     1       3.363   3.953  -0.263  1.00  0.00           H  
HETATM   30  H10 UNL     1       4.697  -0.163  -0.137  1.00  0.00           H  
HETATM   31  H11 UNL     1       1.024  -2.221  -1.308  1.00  0.00           H  
HETATM   32  H12 UNL     1       2.654  -2.814  -0.039  1.00  0.00           H  
HETATM   33  H13 UNL     1      -0.838  -2.787   0.069  1.00  0.00           H  
HETATM   34  H14 UNL     1      -0.867  -0.762   1.879  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   21
CONECT    4   22
CONECT    5    6
CONECT    6    7   23   24
CONECT    7    8   19   25
CONECT    8    9
CONECT    9   10   11   17
CONECT   10   26
CONECT   11   12   27   28
CONECT   12   13
CONECT   13   14   14   15   16
CONECT   15   29
CONECT   16   30
CONECT   17   18   19   31
CONECT   18   32
CONECT   19   20   33
CONECT   20   34
END

HMDB0006872
     RDKit          3D
D-Tagatose 1,6-bisphosphate
 34 34  0  0  0  0  0  0  0  0999 V2000
   -4.3738    2.2067    0.2228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5015    0.8235   -0.3482 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.0851   -0.2413    0.8141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6501    0.8989   -1.5945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0403    0.2812   -1.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3002   -0.2711    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -0.6782   -0.5285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0109    0.3083   -0.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -0.2723   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929    0.0255   -1.6394 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775    0.1826    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715    1.5309    0.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    1.8766    0.1352 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.8033    2.2491    1.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8030    3.2694   -0.8356 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204    0.6203   -0.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670   -1.7634   -0.3043 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9991   -2.3379    0.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3455   -1.8239    0.2641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3038   -1.5418    1.6240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4327   -0.4521    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4981    1.2825   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684   -1.1520    0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996    0.4793    0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671   -1.0452   -1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    0.7876   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514   -0.4720    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375    0.0222    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628    3.9535   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971   -0.1629   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240   -2.2206   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539   -2.8143   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380   -2.7869    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669   -0.7621    1.8791 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
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
  9 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19  7  1  0
  3 21  1  0
  4 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  6
 10 26  1  0
 11 27  1  0
 11 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  6
 18 32  1  0
 19 33  1  1
 20 34  1  0
M  END

Synonyms

Value	Source
1,6-Di-O-phosphono-D-tagatofuranose	ChEBI
D-Tagatose 1,6-bisphosphoric acid	Generator
D-Tagatofuranose 1,6-bisphosphate	HMDB
D-Tagatofuranose 1,6-bisphosphoric acid	HMDB
D-Tagatose 1,6-bisphosphate	ChEBI

Molecular Formula

C₆H₁₄O₁₂P₂

Average Mass

340.1157

Monoisotopic Mass

339.996048936

IUPAC Name

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

Traditional Name

[(2R,3R,4S)-3,4,5-trihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]methoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4+,5+,6?/m1/s1

InChI Key

RNBGYGVWRKECFJ-OEXCPVAWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexose phosphates. These are carbohydrate derivatives containing a hexose 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

Hexose phosphates

Alternative Parents

Substituents

Hexose phosphate
Pentose phosphate
Pentose-5-phosphate
C-glycosyl compound
Glycosyl compound
Monosaccharide phosphate
Pentose monosaccharide
Monoalkyl phosphate
Organic phosphoric acid derivative
Alkyl phosphate
Phosphoric acid ester
Tetrahydrofuran
1,2-diol
Hemiacetal
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

D-tagatose 1,6-bisphosphate (CHEBI:4250 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	16.1 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-3	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	0.89	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	203.44 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	58.11 m³·mol⁻¹	ChemAxon
Polarizability	25.12 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	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	splash10-01xt-9532000000-c3c4929a4987e34c0dc0	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-003f-9461230000-19da9c5afe0fe39a52b4	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0007-6469000000-934f8ed1edcbd28bc667	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006y-7295000000-a5ca0806e65ba8c99e88	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0005-9700000000-02fcc2f4b95b801c5949	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002r-8509000000-2992f67772e061c3ffe5	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-9ac5383c77bff5f6cb96	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-9d902dae0eabfe2165da	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0009000000-409ec2d369e3f269fc61	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9001000000-3921bbfbb59166a1d930	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004j-9000000000-e93cf2cc11aa1998270d	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0029000000-817ec941543d1ccccbf0	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-49480c63b11ce47ad487	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000t-9000000000-cb4be954cc8413e980b9	2021-09-22	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	Reaction Type	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

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	46	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool; Human subgingival plaque	Unknown
Bacteria	Firmicutes	54	Human ; Human feces; Cattle ; Catfish
Bacteria	Actinobacteria	2	Human

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

HMDB0006872

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024127

KNApSAcK ID

Not Available

Chemspider ID

389117

KEGG Compound ID

C03785

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440117

PDB ID

Not Available

ChEBI ID

4250

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for D-Tagatose 1,6-bisphosphate (MMDBc0029845)

MOL for #<Metabolite:0x00005634c26b5470>

3D MOL for #<Metabolite:0x00005634c26b5470>

3D SDF for #<Metabolite:0x00005634c26b5470>

3D-SDF for #<Metabolite:0x00005634c26b5470>

PDB for #<Metabolite:0x00005634c26b5470>

3D PDB for #<Metabolite:0x00005634c26b5470>

SMILES for #<Metabolite:0x00005634c26b5470>

INCHI for #<Metabolite:0x00005634c26b5470>

Structure for #<Metabolite:0x00005634c26b5470>

3D Structure for #<Metabolite:0x00005634c26b5470>