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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-08-13 17:37:34 UTC

Update Date

2021-09-14 15:18:17 UTC

HMDB ID

HMDB0006872

Secondary Accession Numbers

HMDB06872

Metabolite Identification

Common Name

D-Tagatose 1,6-bisphosphate

Description

D-Tagatose 1,6-bisphosphate 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. The furanose form of D-tagatose 1,6-bisphosphate. D-Tagatose 1,6-bisphosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). D-Tagatose 1,6-bisphosphate exists in all living organisms, ranging from bacteria to humans.

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>
HMDB0006872

> <DATABASE_NAME>
hmdb

> <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

View in JSmol View NMR Assignments View Stereo Labels

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

Chemical Formula

C₆H₁₄O₁₂P₂

Average Molecular Weight

340.1157

Monoisotopic Molecular Weight

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 )

Ontology

Not Available

Endogenous (HMDB: HMDB0006872)

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)

Process

Not Available

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

Not Available

Predicted Molecular 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	175.288	31661259
DarkChem	[M-H]-	162.972	31661259
DeepCCS	[M+H]+	157.483	30932474
DeepCCS	[M-H]-	155.125	30932474
DeepCCS	[M-2H]-	188.316	30932474
DeepCCS	[M+Na]+	163.576	30932474
AllCCS	[M+H]+	169.9	32859911
AllCCS	[M+H-H2O]+	166.9	32859911
AllCCS	[M+NH4]+	172.6	32859911
AllCCS	[M+Na]+	173.4	32859911
AllCCS	[M-H]-	160.4	32859911
AllCCS	[M+Na-2H]-	160.5	32859911
AllCCS	[M+HCOO]-	160.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	1.96 minutes	32390414
Predicted by Siyang on May 30, 2022	10.5974 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.76 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	569.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	450.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	313.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	14.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	191.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	89.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	330.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	245.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	981.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	609.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	52.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	689.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	187.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	397.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	979.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	501.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	673.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
D-Tagatose 1,6-bisphosphate	O[C@@H]1[C@H](O)C(O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O	3118.4	Standard polar	33892256
D-Tagatose 1,6-bisphosphate	O[C@@H]1[C@H](O)C(O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O	2259.1	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate	O[C@@H]1[C@H](O)C(O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O	2844.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
D-Tagatose 1,6-bisphosphate,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](O)C(O)(COP(=O)(O)O)O[C@@H]1COP(=O)(O)O	2635.6	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,1TMS,isomer #2	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O)O)OC1(O)COP(=O)(O)O	2658.5	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,1TMS,isomer #3	C[Si](C)(C)OC1(COP(=O)(O)O)O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O	2684.4	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,1TMS,isomer #4	C[Si](C)(C)OP(=O)(O)OCC1(O)O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O	2737.9	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,1TMS,isomer #5	C[Si](C)(C)OP(=O)(O)OC[C@H]1OC(O)(COP(=O)(O)O)[C@@H](O)[C@H]1O	2745.9	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,2TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(O)(COP(=O)(O)O)O[C@@H]1COP(=O)(O)O	2598.7	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,2TMS,isomer #10	C[Si](C)(C)OP(=O)(OCC1(O)O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O)O[Si](C)(C)C	2703.2	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,2TMS,isomer #11	C[Si](C)(C)OP(=O)(O)OC[C@H]1OC(O)(COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	2785.4	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,2TMS,isomer #12	C[Si](C)(C)OP(=O)(OC[C@H]1OC(O)(COP(=O)(O)O)[C@@H](O)[C@H]1O)O[Si](C)(C)C	2723.5	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,2TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](O)C(COP(=O)(O)O)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O	2617.3	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,2TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@H](O)C(O)(COP(=O)(O)O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O	2660.3	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,2TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](O)C(O)(COP(=O)(O)O)O[C@@H]1COP(=O)(O)O[Si](C)(C)C	2681.9	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,2TMS,isomer #5	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O)O)OC1(COP(=O)(O)O)O[Si](C)(C)C	2649.5	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,2TMS,isomer #6	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)OC1(O)COP(=O)(O)O	2717.5	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,2TMS,isomer #7	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O)O)OC1(O)COP(=O)(O)O[Si](C)(C)C	2695.8	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,2TMS,isomer #8	C[Si](C)(C)OC1(COP(=O)(O)O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O	2712.2	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,2TMS,isomer #9	C[Si](C)(C)OC1(COP(=O)(O)O)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@H](O)[C@@H]1O	2728.3	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(COP(=O)(O)O)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O	2584.5	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,3TMS,isomer #10	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O)O)OC1(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2652.2	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,3TMS,isomer #11	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1(O)COP(=O)(O)O	2706.6	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,3TMS,isomer #12	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)OC1(O)COP(=O)(O)O[Si](C)(C)C	2713.1	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,3TMS,isomer #13	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O)O)OC1(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2669.0	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,3TMS,isomer #14	C[Si](C)(C)OC1(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O	2655.7	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,3TMS,isomer #15	C[Si](C)(C)OC1(COP(=O)(O)O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@H](O)[C@@H]1O	2722.3	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,3TMS,isomer #16	C[Si](C)(C)OC1(COP(=O)(O)O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O)[C@@H]1O	2684.0	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,3TMS,isomer #17	C[Si](C)(C)OP(=O)(O)OC[C@H]1OC(O)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	2702.3	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,3TMS,isomer #18	C[Si](C)(C)OP(=O)(O)OCC1(O)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O)[C@@H]1O	2712.7	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,3TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(O)(COP(=O)(O)O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O	2612.4	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,3TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(O)(COP(=O)(O)O)O[C@@H]1COP(=O)(O)O[Si](C)(C)C	2644.2	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,3TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](O)C(COP(=O)(O)O[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O	2622.4	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,3TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](O)C(COP(=O)(O)O)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C	2646.4	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,3TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@H](O)C(O)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O	2627.6	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,3TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@H](O)C(O)(COP(=O)(O)O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C	2679.5	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,3TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@H](O)C(O)(COP(=O)(O)O)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2659.0	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,3TMS,isomer #9	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)OC1(COP(=O)(O)O)O[Si](C)(C)C	2680.1	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O	2604.8	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O	2512.4	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O	3645.3	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@H](O)C(O)(COP(=O)(O)O[Si](C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2682.3	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@H](O)C(O)(COP(=O)(O)O[Si](C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2542.1	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@H](O)C(O)(COP(=O)(O)O[Si](C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3361.9	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #11	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1(COP(=O)(O)O)O[Si](C)(C)C	2681.2	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #11	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1(COP(=O)(O)O)O[Si](C)(C)C	2590.2	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #11	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1(COP(=O)(O)O)O[Si](C)(C)C	3471.2	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #12	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)OC1(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2694.9	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #12	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)OC1(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2540.2	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #12	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)OC1(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	3510.6	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #13	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O)O)OC1(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2643.2	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #13	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O)O)OC1(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2573.9	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #13	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O)O)OC1(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3518.5	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #14	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1(O)COP(=O)(O)O[Si](C)(C)C	2715.4	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #14	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1(O)COP(=O)(O)O[Si](C)(C)C	2554.1	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #14	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1(O)COP(=O)(O)O[Si](C)(C)C	3328.5	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #15	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)OC1(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2710.0	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #15	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)OC1(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2555.4	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #15	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)OC1(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3344.6	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #16	C[Si](C)(C)OC1(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@H](O)[C@@H]1O	2699.9	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #16	C[Si](C)(C)OC1(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@H](O)[C@@H]1O	2587.0	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #16	C[Si](C)(C)OC1(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@H](O)[C@@H]1O	3429.2	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #17	C[Si](C)(C)OC1(COP(=O)(O)O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O)[C@@H]1O	2704.6	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #17	C[Si](C)(C)OC1(COP(=O)(O)O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O)[C@@H]1O	2586.0	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #17	C[Si](C)(C)OC1(COP(=O)(O)O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O)[C@@H]1O	3410.5	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #18	C[Si](C)(C)OP(=O)(OC[C@H]1OC(O)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O)O[Si](C)(C)C	2694.2	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #18	C[Si](C)(C)OP(=O)(OC[C@H]1OC(O)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O)O[Si](C)(C)C	2617.4	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #18	C[Si](C)(C)OP(=O)(OC[C@H]1OC(O)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O)O[Si](C)(C)C	3277.3	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(COP(=O)(O)O)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C	2634.7	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(COP(=O)(O)O)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C	2526.1	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(COP(=O)(O)O)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C	3604.4	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(O)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O	2601.9	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(O)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O	2531.2	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(O)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O	3463.4	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(O)(COP(=O)(O)O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C	2666.5	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(O)(COP(=O)(O)O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C	2495.9	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(O)(COP(=O)(O)O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C	3446.9	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(O)(COP(=O)(O)O)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2640.1	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(O)(COP(=O)(O)O)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2542.3	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(O)(COP(=O)(O)O)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3401.1	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@H](O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O	2610.0	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@H](O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O	2564.6	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@H](O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O	3522.9	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@H](O)C(COP(=O)(O)O[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C	2674.9	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@H](O)C(COP(=O)(O)O[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C	2527.8	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@H](O)C(COP(=O)(O)O[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C	3505.1	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@H](O)C(COP(=O)(O)O)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2645.4	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@H](O)C(COP(=O)(O)O)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2578.3	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@H](O)C(COP(=O)(O)O)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3456.2	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@H](O)C(O)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C	2677.0	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@H](O)C(O)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C	2543.7	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@H](O)C(O)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C	3385.7	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,5TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O	2611.0	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,5TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O	2504.9	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,5TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O	3318.5	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,5TMS,isomer #10	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)OC1(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2723.9	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,5TMS,isomer #10	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)OC1(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2521.6	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,5TMS,isomer #10	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)OC1(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3236.9	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,5TMS,isomer #11	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2734.4	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,5TMS,isomer #11	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2520.3	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,5TMS,isomer #11	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3102.0	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,5TMS,isomer #12	C[Si](C)(C)OC1(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O)[C@@H]1O	2731.3	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,5TMS,isomer #12	C[Si](C)(C)OC1(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O)[C@@H]1O	2543.9	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,5TMS,isomer #12	C[Si](C)(C)OC1(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O)[C@@H]1O	3175.7	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,5TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C	2676.8	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,5TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C	2490.7	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,5TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C	3325.4	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,5TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(COP(=O)(O)O)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2641.2	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,5TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(COP(=O)(O)O)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2513.2	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,5TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(COP(=O)(O)O)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3276.4	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,5TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(O)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C	2687.9	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,5TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(O)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C	2480.3	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,5TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(O)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C	3182.9	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,5TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(O)(COP(=O)(O)O[Si](C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2686.6	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,5TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(O)(COP(=O)(O)O[Si](C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2479.8	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,5TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(O)(COP(=O)(O)O[Si](C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3164.5	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,5TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@H](O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C	2698.8	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,5TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@H](O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C	2509.2	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,5TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@H](O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C	3236.5	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,5TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@H](O)C(COP(=O)(O)O[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2697.0	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,5TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@H](O)C(COP(=O)(O)O[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2509.7	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,5TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@H](O)C(COP(=O)(O)O[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3214.6	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,5TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@H](O)C(O)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2715.2	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,5TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@H](O)C(O)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2511.9	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,5TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@H](O)C(O)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3131.7	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,5TMS,isomer #9	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2729.2	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,5TMS,isomer #9	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	2523.5	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,5TMS,isomer #9	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	3229.8	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,6TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C	2693.2	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,6TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C	2499.6	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,6TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C	3076.9	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,6TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2695.7	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,6TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2497.1	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,6TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(COP(=O)(O)O[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3068.6	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,6TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(O)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2717.0	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,6TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(O)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2476.3	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,6TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(O)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2956.5	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,6TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2721.0	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,6TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2501.0	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,6TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3003.5	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,6TMS,isomer #5	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2755.4	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,6TMS,isomer #5	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2514.6	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,6TMS,isomer #5	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3009.7	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,7TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2726.1	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,7TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2524.1	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,7TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2915.8	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)C(O)(COP(=O)(O)O)O[C@@H]1COP(=O)(O)O	2863.9	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O)O)OC1(O)COP(=O)(O)O	2892.4	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1(COP(=O)(O)O)O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O	2899.2	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)OCC1(O)O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O	2947.7	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@H]1OC(O)(COP(=O)(O)O)[C@@H](O)[C@H]1O	2962.0	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)C(O)(COP(=O)(O)O)O[C@@H]1COP(=O)(O)O	2990.1	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(OCC1(O)O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	3087.2	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@H]1OC(O)(COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3163.1	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1OC(O)(COP(=O)(O)O)[C@@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C	3121.8	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)C(COP(=O)(O)O)(O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O)O	2987.7	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)C(O)(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O)O	3053.5	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)C(O)(COP(=O)(O)O)O[C@@H]1COP(=O)(O)O[Si](C)(C)C(C)(C)C	3074.2	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O)O)OC1(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3009.5	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC1(O)COP(=O)(O)O	3097.8	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O)O)OC1(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3073.6	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O	3068.8	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1(COP(=O)(O)O)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O	3097.5	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O)(O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O)O	3155.4	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O)O)OC1(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3209.2	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1(O)COP(=O)(O)O	3272.2	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC1(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3287.3	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O)O)OC1(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3231.1	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O	3234.6	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O	3290.0	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1(COP(=O)(O)O)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]1O	3274.8	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@H]1OC(O)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	3294.4	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OP(=O)(O)OCC1(O)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]1O	3305.4	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)C(O)(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O)O	3212.6	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)C(O)(COP(=O)(O)O)O[C@@H]1COP(=O)(O)O[Si](C)(C)C(C)(C)C	3235.5	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O)O	3198.4	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)C(COP(=O)(O)O)(O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C(C)(C)C	3223.0	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)C(O)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O)O	3219.2	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)C(O)(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C(C)(C)C	3278.4	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)C(O)(COP(=O)(O)O)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3259.1	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC1(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3233.4	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O)O	3404.6	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O)O	3230.3	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O)O	3792.3	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)C(O)(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3444.9	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)C(O)(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3196.3	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)C(O)(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3605.4	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3444.1	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3254.1	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3692.7	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC1(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3450.1	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC1(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3243.9	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC1(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3700.8	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O)O)OC1(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	3408.0	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O)O)OC1(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	3244.1	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O)O)OC1(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	3726.9	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3461.1	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3209.0	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3584.7	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC1(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3454.5	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC1(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3210.5	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC1(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3592.1	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O	3452.7	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O	3234.7	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O	3660.1	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1(COP(=O)(O)O[Si](C)(C)C(C)(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]1O	3460.9	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1(COP(=O)(O)O[Si](C)(C)C(C)(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]1O	3232.4	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1(COP(=O)(O)O[Si](C)(C)C(C)(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]1O	3650.6	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1OC(O)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C	3443.7	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1OC(O)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C	3211.2	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1OC(O)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O)O[Si](C)(C)C(C)(C)C	3568.8	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O)(O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C(C)(C)C	3428.6	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O)(O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C(C)(C)C	3241.3	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)O)(O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C(C)(C)C	3755.3	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)C(O)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O)O	3402.9	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)C(O)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O)O	3204.9	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)C(O)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O)O	3677.0	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)C(O)(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C(C)(C)C	3443.4	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)C(O)(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C(C)(C)C	3201.4	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)C(O)(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C(C)(C)C	3641.5	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)C(O)(COP(=O)(O)O)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3436.9	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)C(O)(COP(=O)(O)O)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3213.6	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)C(O)(COP(=O)(O)O)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3627.4	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)C(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)O[C@@H]1COP(=O)(O)O	3403.2	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)C(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)O[C@@H]1COP(=O)(O)O	3230.4	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)C(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)O[C@@H]1COP(=O)(O)O	3727.7	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C(C)(C)C	3440.4	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C(C)(C)C	3221.3	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C(C)(C)C	3689.7	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)C(COP(=O)(O)O)(O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3437.9	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)C(COP(=O)(O)O)(O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3236.7	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)C(COP(=O)(O)O)(O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3673.6	Standard polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)C(O)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C(C)(C)C	3436.8	Semi standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)C(O)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C(C)(C)C	3200.9	Standard non polar	33892256
D-Tagatose 1,6-bisphosphate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)C(O)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H]1COP(=O)(O)O[Si](C)(C)C(C)(C)C	3621.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - D-Tagatose 1,6-bisphosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-01xt-9532000000-c3c4929a4987e34c0dc0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Tagatose 1,6-bisphosphate GC-MS (3 TMS) - 70eV, Positive	splash10-003f-9461230000-19da9c5afe0fe39a52b4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Tagatose 1,6-bisphosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Tagatose 1,6-bisphosphate 10V, Positive-QTOF	splash10-0007-6469000000-934f8ed1edcbd28bc667	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Tagatose 1,6-bisphosphate 20V, Positive-QTOF	splash10-006y-7295000000-a5ca0806e65ba8c99e88	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Tagatose 1,6-bisphosphate 40V, Positive-QTOF	splash10-0005-9700000000-02fcc2f4b95b801c5949	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Tagatose 1,6-bisphosphate 10V, Negative-QTOF	splash10-002r-8509000000-2992f67772e061c3ffe5	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Tagatose 1,6-bisphosphate 20V, Negative-QTOF	splash10-004i-9000000000-9ac5383c77bff5f6cb96	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Tagatose 1,6-bisphosphate 40V, Negative-QTOF	splash10-004i-9000000000-9d902dae0eabfe2165da	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Tagatose 1,6-bisphosphate 10V, Negative-QTOF	splash10-000i-0009000000-409ec2d369e3f269fc61	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Tagatose 1,6-bisphosphate 20V, Negative-QTOF	splash10-004i-9001000000-3921bbfbb59166a1d930	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Tagatose 1,6-bisphosphate 40V, Negative-QTOF	splash10-004j-9000000000-e93cf2cc11aa1998270d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Tagatose 1,6-bisphosphate 10V, Positive-QTOF	splash10-0006-0029000000-817ec941543d1ccccbf0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Tagatose 1,6-bisphosphate 20V, Positive-QTOF	splash10-0006-0900000000-49480c63b11ce47ad487	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Tagatose 1,6-bisphosphate 40V, Positive-QTOF	splash10-000t-9000000000-cb4be954cc8413e980b9	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

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

VMH ID

HC01180

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. 6-phosphofructokinase type C

General function:: Involved in 6-phosphofructokinase activity
Specific function:: Catalyzes the third step of glycolysis, the phosphorylation of fructose-6-phosphate (F6P) by ATP to generate fructose-1,6-bisphosphate (FBP) and ADP.
Gene Name:: PFKP
Uniprot ID:: Q01813
Molecular weight:: 85595.405

Reactions

D-Tagatose 6-phosphate + Adenosine triphosphate → D-Tagatose 1,6-bisphosphate + ADP	details
Cytidine triphosphate + D-Tagatose 6-phosphate → CDP + D-Tagatose 1,6-bisphosphate	details
Uridine triphosphate + D-Tagatose 6-phosphate → Uridine 5'-diphosphate + D-Tagatose 1,6-bisphosphate	details
Inosine triphosphate + D-Tagatose 6-phosphate → IDP + D-Tagatose 1,6-bisphosphate	details

Enzyme Details

2. 6-phosphofructokinase, liver type

General function:: Involved in 6-phosphofructokinase activity
Specific function:: Catalyzes the third step of glycolysis, the phosphorylation of fructose-6-phosphate (F6P) by ATP to generate fructose-1,6-bisphosphate (FBP) and ADP.
Gene Name:: PFKL
Uniprot ID:: P17858
Molecular weight:: 85017.825

Reactions

D-Tagatose 6-phosphate + Adenosine triphosphate → D-Tagatose 1,6-bisphosphate + ADP	details
Cytidine triphosphate + D-Tagatose 6-phosphate → CDP + D-Tagatose 1,6-bisphosphate	details
Uridine triphosphate + D-Tagatose 6-phosphate → Uridine 5'-diphosphate + D-Tagatose 1,6-bisphosphate	details
Inosine triphosphate + D-Tagatose 6-phosphate → IDP + D-Tagatose 1,6-bisphosphate	details

Enzyme Details

3. 6-phosphofructokinase, muscle type

General function:: Involved in 6-phosphofructokinase activity
Specific function:: Catalyzes the third step of glycolysis, the phosphorylation of fructose-6-phosphate (F6P) by ATP to generate fructose-1,6-bisphosphate (FBP) and ADP.
Gene Name:: PFKM
Uniprot ID:: P08237
Molecular weight:: 85181.925

Reactions

D-Tagatose 6-phosphate + Adenosine triphosphate → D-Tagatose 1,6-bisphosphate + ADP	details
Cytidine triphosphate + D-Tagatose 6-phosphate → CDP + D-Tagatose 1,6-bisphosphate	details
Uridine triphosphate + D-Tagatose 6-phosphate → Uridine 5'-diphosphate + D-Tagatose 1,6-bisphosphate	details
Inosine triphosphate + D-Tagatose 6-phosphate → IDP + D-Tagatose 1,6-bisphosphate	details

Showing metabocard for D-Tagatose 1,6-bisphosphate (HMDB0006872)

MOL for HMDB0006872 (D-Tagatose 1,6-bisphosphate)

3D MOL for HMDB0006872 (D-Tagatose 1,6-bisphosphate)

3D SDF for HMDB0006872 (D-Tagatose 1,6-bisphosphate)

3D-SDF for HMDB0006872 (D-Tagatose 1,6-bisphosphate)

PDB for HMDB0006872 (D-Tagatose 1,6-bisphosphate)

3D PDB for HMDB0006872 (D-Tagatose 1,6-bisphosphate)

SMILES for HMDB0006872 (D-Tagatose 1,6-bisphosphate)

INCHI for HMDB0006872 (D-Tagatose 1,6-bisphosphate)

Structure for HMDB0006872 (D-Tagatose 1,6-bisphosphate)

3D Structure for HMDB0006872 (D-Tagatose 1,6-bisphosphate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions