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Showing metabocard for D-Tagatose (HMDB0003418)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2006-08-12 20:29:38 UTC
Update Date2021-09-14 15:44:47 UTC
HMDB IDHMDB0003418
Secondary Accession Numbers
  • HMDB03418
Metabolite Identification
Common NameD-Tagatose
DescriptionD-Tagatose (CAS: 87-81-0), a rare natural hexoketose, is an isomer of D-galactose. D-Tagatose occurs naturally in Sterculia setigera gum, and it is also found in small quantities in various foods such as sterilized and powdered cow's milk, hot cocoa, and a variety of cheeses, yogurts, and other dairy products. It can be synthesized from D-galactose by isomerization under alkaline conditions in the presence of calcium. D-Tagatose has numerous health benefits, including promotion of weight loss; no glycemic effect; anti-plaque, non-cariogenic, anti-halitosis, prebiotic, and anti-biofilm properties; organ transplants; enhancement of flavor; improvement of pregnancy and fetal development; obesity treatment; and reduction in symptoms associated with type 2 diabetes, hyperglycemia, anemia, and hemophilia (PMID:17492284 ).
Structure
Data?1582752276
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0003418 (D-Tagatose)


  Mrv1652305271900072D          

 12 12  0  0  1  0            999 V2000
   15.5117   -6.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612   -7.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9610   -6.9682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6867   -6.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2466   -6.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5321   -6.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5321   -7.7932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8177   -8.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2466   -8.2057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2466   -9.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9610   -7.7932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6755   -8.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
M  END
Download

3D MOL for HMDB0003418 (D-Tagatose)

HMDB0003418
     RDKit          3D
D-Tagatose
 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.0323    1.3708   -0.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2190    0.4967    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    0.2180   -0.3159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3219   -0.3380   -1.5210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634    1.3921   -0.5421 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8831    1.5156    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    0.4626   -0.2310 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0721    0.6958    0.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844   -0.8807    0.1206 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4988   -1.7884   -0.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543   -0.7727    0.5224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8328   -1.9843    0.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9339    0.9654   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179   -0.4532    0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644    0.9536    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401    0.3356   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677    1.3795    1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751    2.5362    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679    0.5967   -1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7907    0.3088   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8516   -1.2552    1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204   -2.6951   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315   -0.4370    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4309   -2.6227   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  3  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  4 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  6
  8 20  1  0
  9 21  1  1
 10 22  1  0
 11 23  1  1
 12 24  1  0
M  END
Download

3D SDF for HMDB0003418 (D-Tagatose)


  Mrv1652305271900072D          

 12 12  0  0  1  0            999 V2000
   15.5117   -6.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612   -7.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9610   -6.9682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6867   -6.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2466   -6.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5321   -6.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5321   -7.7932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8177   -8.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2466   -8.2057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2466   -9.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9610   -7.7932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6755   -8.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0003418

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1

> <INCHI_KEY>
LKDRXBCSQODPBY-DPYQTVNSSA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.156

> <EXACT_MASS>
180.063388106

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.020146347109872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-2.51

> <JCHEM_LOGP>
-2.7579993179999995

> <ALOGPS_LOGS>
0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.643871080491373

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.291030669254257

> <JCHEM_PKA_STRONGEST_BASIC>
-3.450704169945884

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
36.3608

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-D-tagatopyranose

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0003418 (D-Tagatose)

HMDB0003418
     RDKit          3D
D-Tagatose
 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.0323    1.3708   -0.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2190    0.4967    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    0.2180   -0.3159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3219   -0.3380   -1.5210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634    1.3921   -0.5421 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8831    1.5156    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    0.4626   -0.2310 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0721    0.6958    0.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844   -0.8807    0.1206 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4988   -1.7884   -0.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543   -0.7727    0.5224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8328   -1.9843    0.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9339    0.9654   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179   -0.4532    0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644    0.9536    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401    0.3356   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677    1.3795    1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751    2.5362    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679    0.5967   -1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7907    0.3088   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8516   -1.2552    1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204   -2.6951   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315   -0.4370    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4309   -2.6227   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  3  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  4 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  6
  8 20  1  0
  9 21  1  1
 10 22  1  0
 11 23  1  1
 12 24  1  0
M  END
Download

PDB for HMDB0003418 (D-Tagatose)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  O   UNK     0      28.955 -12.604   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      27.554 -13.696   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.061 -13.007   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      27.415 -11.449   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      24.727 -12.237   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      23.393 -13.007   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.393 -14.547   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      22.060 -15.317   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      24.727 -15.317   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      24.727 -16.857   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      26.061 -14.547   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      27.394 -15.317   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   11                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    3    9   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0003418 (D-Tagatose)

COMPND    HMDB0003418
HETATM    1  O1  UNL     1      -3.032   1.371  -0.227  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.219   0.497   0.468  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.929   0.218  -0.316  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.322  -0.338  -1.521  1.00  0.00           O  
HETATM    5  O3  UNL     1      -0.263   1.392  -0.542  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.883   1.516   0.243  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.860   0.463  -0.231  1.00  0.00           C  
HETATM    8  O4  UNL     1       3.072   0.696   0.440  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.284  -0.881   0.121  1.00  0.00           C  
HETATM   10  O5  UNL     1       1.499  -1.788  -0.917  1.00  0.00           O  
HETATM   11  C6  UNL     1      -0.154  -0.773   0.522  1.00  0.00           C  
HETATM   12  O6  UNL     1      -0.833  -1.984   0.438  1.00  0.00           O  
HETATM   13  H1  UNL     1      -3.934   0.965  -0.393  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.718  -0.453   0.746  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.864   0.954   1.434  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.940   0.336  -1.949  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.668   1.379   1.327  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.275   2.536   0.065  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.968   0.597  -1.330  1.00  0.00           H  
HETATM   20  H8  UNL     1       3.791   0.309  -0.113  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.852  -1.255   1.004  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.720  -2.695  -0.551  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.231  -0.437   1.576  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.431  -2.623  -0.176  1.00  0.00           H  
CONECT    1    2   13
CONECT    2    3   14   15
CONECT    3    4    5   11
CONECT    4   16
CONECT    5    6
CONECT    6    7   17   18
CONECT    7    8    9   19
CONECT    8   20
CONECT    9   10   11   21
CONECT   10   22
CONECT   11   12   23
CONECT   12   24
END
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SMILES for HMDB0003418 (D-Tagatose)

OC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O
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INCHI for HMDB0003418 (D-Tagatose)

InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
D-Lyxo-2-hexuloseHMDB
D-Lyxo-hex-2-uloseHMDB
D-TagHMDB
Lyxo-2-hexuloseHMDB
Lyxo-hexuloseHMDB
TagatoseHMDB
Tagatose, (D)-isomerHMDB
Tagatose, (beta-D)-isomerHMDB
Tagatose, (alpha-D)-isomerHMDB
Tagatose, (DL)-isomerHMDB
D-TagatopyranoseHMDB
TagatopyranoseHMDB
beta-D-TagatopyranoseHMDB
beta-D-TagatoseHMDB
Β-D-tagatopyranoseHMDB
Β-D-tagatoseHMDB
b-D-TagatopyranoseHMDB
D-TagatoseHMDB
Chemical FormulaC6H12O6
Average Molecular Weight180.156
Monoisotopic Molecular Weight180.063388106
IUPAC Name(2R,3S,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
Traditional Nameβ-D-tagatopyranose
CAS Registry Number20197-42-6
SMILES
OC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6-/m1/s1
InChI KeyLKDRXBCSQODPBY-DPYQTVNSSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentMonosaccharides
Alternative Parents
Substituents
  • Oxane
  • Monosaccharide
  • Secondary alcohol
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effect

Adverse health effect

Disposition

Biological location

Source

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point134.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-3.202Not Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-MetCCS_train_neg129.77230932474
[M-H]-Not Available129.772http://allccs.zhulab.cn/database/detail?ID=AllCCS00000396
Predicted Molecular Properties
PropertyValueSource
Water Solubility399 g/LALOGPS
logP-2.5ALOGPS
logP-2.8ChemAxon
logS0.82ALOGPS
pKa (Strongest Acidic)10.29ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area110.38 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.36 m³·mol⁻¹ChemAxon
Polarizability16.02 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+137.7530932474
DeepCCS[M-H]-135.4530932474
DeepCCS[M-2H]-169.95830932474
DeepCCS[M+Na]+144.17930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
D-TagatoseOC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O3403.1Standard polar33892256
D-TagatoseOC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O1861.1Standard non polar33892256
D-TagatoseOC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O1643.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
D-Tagatose,1TMS,isomer #1C[Si](C)(C)OC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O1753.0Semi standard non polar33892256
D-Tagatose,1TMS,isomer #2C[Si](C)(C)O[C@]1(CO)OC[C@@H](O)[C@H](O)[C@@H]1O1742.4Semi standard non polar33892256
D-Tagatose,1TMS,isomer #3C[Si](C)(C)O[C@@H]1CO[C@](O)(CO)[C@@H](O)[C@H]1O1751.6Semi standard non polar33892256
D-Tagatose,1TMS,isomer #4C[Si](C)(C)O[C@@H]1[C@H](O)[C@@](O)(CO)OC[C@H]1O1737.4Semi standard non polar33892256
D-Tagatose,1TMS,isomer #5C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)CO[C@]1(O)CO1753.5Semi standard non polar33892256
D-Tagatose,2TMS,isomer #1C[Si](C)(C)OC[C@@]1(O[Si](C)(C)C)OC[C@@H](O)[C@H](O)[C@@H]1O1727.3Semi standard non polar33892256
D-Tagatose,2TMS,isomer #10C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)[C@@](O)(CO)OC[C@H]1O1704.1Semi standard non polar33892256
D-Tagatose,2TMS,isomer #2C[Si](C)(C)OC[C@@]1(O)OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O1731.9Semi standard non polar33892256
D-Tagatose,2TMS,isomer #3C[Si](C)(C)OC[C@@]1(O)OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O1737.4Semi standard non polar33892256
D-Tagatose,2TMS,isomer #4C[Si](C)(C)OC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C1727.9Semi standard non polar33892256
D-Tagatose,2TMS,isomer #5C[Si](C)(C)O[C@@H]1CO[C@@](CO)(O[Si](C)(C)C)[C@@H](O)[C@H]1O1744.2Semi standard non polar33892256
D-Tagatose,2TMS,isomer #6C[Si](C)(C)O[C@@H]1[C@H](O)[C@](CO)(O[Si](C)(C)C)OC[C@H]1O1734.5Semi standard non polar33892256
D-Tagatose,2TMS,isomer #7C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)CO[C@@]1(CO)O[Si](C)(C)C1733.8Semi standard non polar33892256
D-Tagatose,2TMS,isomer #8C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O[Si](C)(C)C)CO[C@]1(O)CO1723.2Semi standard non polar33892256
D-Tagatose,2TMS,isomer #9C[Si](C)(C)O[C@@H]1CO[C@](O)(CO)[C@@H](O)[C@H]1O[Si](C)(C)C1689.0Semi standard non polar33892256
D-Tagatose,3TMS,isomer #1C[Si](C)(C)OC[C@@]1(O[Si](C)(C)C)OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O1750.3Semi standard non polar33892256
D-Tagatose,3TMS,isomer #10C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)[C@@](O)(CO)OC[C@H]1O[Si](C)(C)C1698.2Semi standard non polar33892256
D-Tagatose,3TMS,isomer #2C[Si](C)(C)OC[C@@]1(O[Si](C)(C)C)OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O1767.8Semi standard non polar33892256
D-Tagatose,3TMS,isomer #3C[Si](C)(C)OC[C@@]1(O[Si](C)(C)C)OC[C@@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C1738.1Semi standard non polar33892256
D-Tagatose,3TMS,isomer #4C[Si](C)(C)OC[C@@]1(O)OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O1713.8Semi standard non polar33892256
D-Tagatose,3TMS,isomer #5C[Si](C)(C)OC[C@@]1(O)OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C1747.4Semi standard non polar33892256
D-Tagatose,3TMS,isomer #6C[Si](C)(C)OC[C@@]1(O)OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C1743.9Semi standard non polar33892256
D-Tagatose,3TMS,isomer #7C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O[Si](C)(C)C)CO[C@@]1(CO)O[Si](C)(C)C1741.2Semi standard non polar33892256
D-Tagatose,3TMS,isomer #8C[Si](C)(C)O[C@@H]1CO[C@@](CO)(O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C1733.3Semi standard non polar33892256
D-Tagatose,3TMS,isomer #9C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)[C@](CO)(O[Si](C)(C)C)OC[C@H]1O1754.2Semi standard non polar33892256
D-Tagatose,4TMS,isomer #1C[Si](C)(C)OC[C@@]1(O[Si](C)(C)C)OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O1780.3Semi standard non polar33892256
D-Tagatose,4TMS,isomer #2C[Si](C)(C)OC[C@@]1(O[Si](C)(C)C)OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C1789.0Semi standard non polar33892256
D-Tagatose,4TMS,isomer #3C[Si](C)(C)OC[C@@]1(O[Si](C)(C)C)OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C1828.2Semi standard non polar33892256
D-Tagatose,4TMS,isomer #4C[Si](C)(C)OC[C@@]1(O)OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C1767.7Semi standard non polar33892256
D-Tagatose,4TMS,isomer #5C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)[C@](CO)(O[Si](C)(C)C)OC[C@H]1O[Si](C)(C)C1784.8Semi standard non polar33892256
D-Tagatose,5TMS,isomer #1C[Si](C)(C)OC[C@@]1(O[Si](C)(C)C)OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C1903.7Semi standard non polar33892256
D-Tagatose,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O2006.5Semi standard non polar33892256
D-Tagatose,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@]1(CO)OC[C@@H](O)[C@H](O)[C@@H]1O2009.8Semi standard non polar33892256
D-Tagatose,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1CO[C@](O)(CO)[C@@H](O)[C@H]1O1988.6Semi standard non polar33892256
D-Tagatose,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@](O)(CO)OC[C@H]1O1962.2Semi standard non polar33892256
D-Tagatose,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)CO[C@]1(O)CO1973.6Semi standard non polar33892256
D-Tagatose,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@]1(O[Si](C)(C)C(C)(C)C)OC[C@@H](O)[C@H](O)[C@@H]1O2193.5Semi standard non polar33892256
D-Tagatose,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@](O)(CO)OC[C@H]1O2159.5Semi standard non polar33892256
D-Tagatose,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@@]1(O)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O2199.5Semi standard non polar33892256
D-Tagatose,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@@]1(O)OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O2185.6Semi standard non polar33892256
D-Tagatose,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C2185.4Semi standard non polar33892256
D-Tagatose,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H]1CO[C@@](CO)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O2204.7Semi standard non polar33892256
D-Tagatose,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@](CO)(O[Si](C)(C)C(C)(C)C)OC[C@H]1O2186.0Semi standard non polar33892256
D-Tagatose,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)CO[C@@]1(CO)O[Si](C)(C)C(C)(C)C2181.9Semi standard non polar33892256
D-Tagatose,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)CO[C@]1(O)CO2176.1Semi standard non polar33892256
D-Tagatose,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)O[C@@H]1CO[C@](O)(CO)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C2151.5Semi standard non polar33892256
D-Tagatose,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@]1(O[Si](C)(C)C(C)(C)C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O2432.5Semi standard non polar33892256
D-Tagatose,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@](O)(CO)OC[C@H]1O[Si](C)(C)C(C)(C)C2409.5Semi standard non polar33892256
D-Tagatose,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@@]1(O[Si](C)(C)C(C)(C)C)OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O2427.2Semi standard non polar33892256
D-Tagatose,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@@]1(O[Si](C)(C)C(C)(C)C)OC[C@@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C2413.2Semi standard non polar33892256
D-Tagatose,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@@]1(O)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O2419.6Semi standard non polar33892256
D-Tagatose,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC[C@@]1(O)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C2436.8Semi standard non polar33892256
D-Tagatose,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC[C@@]1(O)OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C2430.6Semi standard non polar33892256
D-Tagatose,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)CO[C@@]1(CO)O[Si](C)(C)C(C)(C)C2421.9Semi standard non polar33892256
D-Tagatose,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)O[C@@H]1CO[C@@](CO)(O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C2431.1Semi standard non polar33892256
D-Tagatose,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@](CO)(O[Si](C)(C)C(C)(C)C)OC[C@H]1O2428.3Semi standard non polar33892256
D-Tagatose,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@]1(O[Si](C)(C)C(C)(C)C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O2666.8Semi standard non polar33892256
D-Tagatose,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@@]1(O[Si](C)(C)C(C)(C)C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C2650.9Semi standard non polar33892256
D-Tagatose,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@@]1(O[Si](C)(C)C(C)(C)C)OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C2647.8Semi standard non polar33892256
D-Tagatose,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@@]1(O)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C2658.4Semi standard non polar33892256
D-Tagatose,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@](CO)(O[Si](C)(C)C(C)(C)C)OC[C@H]1O[Si](C)(C)C(C)(C)C2658.9Semi standard non polar33892256
D-Tagatose,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@]1(O[Si](C)(C)C(C)(C)C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C2869.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - D-Tagatose GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-0uxs-0931000000-9deccc61a68dc8c51aa72019-05-23HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - D-Tagatose GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-0uxr-0930000000-e1672ba6560efb925aa52019-05-23HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - D-Tagatose GC-EI-TOF (Non-derivatized)splash10-0uxs-0931000000-9deccc61a68dc8c51aa72019-05-23HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - D-Tagatose GC-EI-TOF (Non-derivatized)splash10-0uxr-0930000000-e1672ba6560efb925aa52019-05-23HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - D-Tagatose GC-EI-TOF (Non-derivatized)splash10-0udi-0920000000-c785d191926ead60dc632019-05-23HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - D-Tagatose GC-EI-TOF (Non-derivatized)splash10-0uxs-0930000000-0c79b52b64467170ea342019-05-23HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Tagatose GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Tagatose Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-001i-1900000000-72ad7431e281814fc59a2019-05-23HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Tagatose Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-00kb-9000000000-ac1464fac3ca774eb08b2019-05-23HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Tagatose Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-05mk-9000000000-4bc4673c212944cded872019-05-23HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Tagatose 10V, Negative-QTOFsplash10-004i-6900000000-def874fe6470032fdd272021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Tagatose 20V, Negative-QTOFsplash10-056r-9100000000-b495c0f16251b5ee98e12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Tagatose 40V, Negative-QTOFsplash10-0a4l-9000000000-d526231c78d5ea2b9be52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Tagatose 10V, Positive-QTOFsplash10-01pk-0900000000-d9de28ed437f1079125e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Tagatose 20V, Positive-QTOFsplash10-03e9-9700000000-21b6c695fb9bdd5ae08d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Tagatose 40V, Positive-QTOFsplash10-0007-9000000000-7c49e3a2d60cfed68a762021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 400 MHz, H2O, experimental)2019-05-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothBladder cancer details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001109
KNApSAcK IDC00019683
Chemspider ID10194220
KEGG Compound IDC00795
BioCyc IDD-tagatose
BiGG IDNot Available
Wikipedia LinkTagatose
METLIN IDNot Available
PubChem Compound14408225
PDB IDNot Available
ChEBI ID49092
Food Biomarker OntologyNot Available
VMH IDTAGAT_D
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceKim, Pil; Yoon, Sang Hyun; Seo, Myung Ji; Oh, Deok Kun; Choi, Jin Hwan. Improvement of tagatose conversion rate by genetic evolution of thermostable galactose isomerase. Biotechnology and Applied Biochemistry (2001), 34(2), 99-102.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Oh DK: Tagatose: properties, applications, and biotechnological processes. Appl Microbiol Biotechnol. 2007 Aug;76(1):1-8. Epub 2007 May 10. [PubMed:17492284 ]
  2. Donner TW, Wilber JF, Ostrowski D: D-tagatose, a novel hexose: acute effects on carbohydrate tolerance in subjects with and without type 2 diabetes. Diabetes Obes Metab. 1999 Sep;1(5):285-91. [PubMed:11225640 ]