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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-08-12 20:29:38 UTC

Update Date

2021-09-14 15:44:47 UTC

HMDB ID

HMDB0003418

Secondary Accession Numbers

HMDB03418

Metabolite Identification

Common Name

D-Tagatose

Description

D-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

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

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
D-Lyxo-2-hexulose	HMDB
D-Lyxo-hex-2-ulose	HMDB
D-Tag	HMDB
Lyxo-2-hexulose	HMDB
Lyxo-hexulose	HMDB
Tagatose	HMDB
Tagatose, (D)-isomer	HMDB
Tagatose, (beta-D)-isomer	HMDB
Tagatose, (alpha-D)-isomer	HMDB
Tagatose, (DL)-isomer	HMDB
D-Tagatopyranose	HMDB
Tagatopyranose	HMDB
beta-D-Tagatopyranose	HMDB
beta-D-Tagatose	HMDB
Β-D-tagatopyranose	HMDB
Β-D-tagatose	HMDB
b-D-Tagatopyranose	HMDB
D-Tagatose	HMDB

Chemical Formula

C₆H₁₂O₆

Average Molecular Weight

180.156

Monoisotopic Molecular Weight

180.063388106

IUPAC Name

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

Traditional Name

β-D-tagatopyranose

CAS Registry Number

20197-42-6

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 Key

LKDRXBCSQODPBY-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Monosaccharides

Alternative Parents

Substituents

Oxane
Monosaccharide
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

D-tagatopyranose (CHEBI:49092 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	134.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-3.202	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	MetCCS_train_neg	129.772	30932474
[M-H]-	Not Available	129.772	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000396

Predicted Molecular Properties

Property	Value	Source
Water Solubility	399 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-2.8	ChemAxon
logS	0.82	ALOGPS
pKa (Strongest Acidic)	10.29	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	110.38 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	36.36 m³·mol⁻¹	ChemAxon
Polarizability	16.02 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DeepCCS	[M+H]+	137.75	30932474
DeepCCS	[M-H]-	135.45	30932474
DeepCCS	[M-2H]-	169.958	30932474
DeepCCS	[M+Na]+	144.179	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
D-Tagatose	OC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O	3403.1	Standard polar	33892256
D-Tagatose	OC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O	1861.1	Standard non polar	33892256
D-Tagatose	OC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O	1643.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
D-Tagatose,1TMS,isomer #1	C[Si](C)(C)OC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O	1753.0	Semi standard non polar	33892256
D-Tagatose,1TMS,isomer #2	C[Si](C)(C)O[C@]1(CO)OC[C@@H](O)[C@H](O)[C@@H]1O	1742.4	Semi standard non polar	33892256
D-Tagatose,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1CO[C@](O)(CO)[C@@H](O)[C@H]1O	1751.6	Semi standard non polar	33892256
D-Tagatose,1TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@](O)(CO)OC[C@H]1O	1737.4	Semi standard non polar	33892256
D-Tagatose,1TMS,isomer #5	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)CO[C@]1(O)CO	1753.5	Semi standard non polar	33892256
D-Tagatose,2TMS,isomer #1	C[Si](C)(C)OC[C@@]1(O[Si](C)(C)C)OC[C@@H](O)[C@H](O)[C@@H]1O	1727.3	Semi standard non polar	33892256
D-Tagatose,2TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)[C@@](O)(CO)OC[C@H]1O	1704.1	Semi standard non polar	33892256
D-Tagatose,2TMS,isomer #2	C[Si](C)(C)OC[C@@]1(O)OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O	1731.9	Semi standard non polar	33892256
D-Tagatose,2TMS,isomer #3	C[Si](C)(C)OC[C@@]1(O)OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O	1737.4	Semi standard non polar	33892256
D-Tagatose,2TMS,isomer #4	C[Si](C)(C)OC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C	1727.9	Semi standard non polar	33892256
D-Tagatose,2TMS,isomer #5	C[Si](C)(C)O[C@@H]1CO[C@@](CO)(O[Si](C)(C)C)[C@@H](O)[C@H]1O	1744.2	Semi standard non polar	33892256
D-Tagatose,2TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@H](O)[C@](CO)(O[Si](C)(C)C)OC[C@H]1O	1734.5	Semi standard non polar	33892256
D-Tagatose,2TMS,isomer #7	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)CO[C@@]1(CO)O[Si](C)(C)C	1733.8	Semi standard non polar	33892256
D-Tagatose,2TMS,isomer #8	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O[Si](C)(C)C)CO[C@]1(O)CO	1723.2	Semi standard non polar	33892256
D-Tagatose,2TMS,isomer #9	C[Si](C)(C)O[C@@H]1CO[C@](O)(CO)[C@@H](O)[C@H]1O[Si](C)(C)C	1689.0	Semi standard non polar	33892256
D-Tagatose,3TMS,isomer #1	C[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	1750.3	Semi standard non polar	33892256
D-Tagatose,3TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)[C@@](O)(CO)OC[C@H]1O[Si](C)(C)C	1698.2	Semi standard non polar	33892256
D-Tagatose,3TMS,isomer #2	C[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	1767.8	Semi standard non polar	33892256
D-Tagatose,3TMS,isomer #3	C[Si](C)(C)OC[C@@]1(O[Si](C)(C)C)OC[C@@H](O)[C@H](O)[C@@H]1O[Si](C)(C)C	1738.1	Semi standard non polar	33892256
D-Tagatose,3TMS,isomer #4	C[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	1713.8	Semi standard non polar	33892256
D-Tagatose,3TMS,isomer #5	C[Si](C)(C)OC[C@@]1(O)OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	1747.4	Semi standard non polar	33892256
D-Tagatose,3TMS,isomer #6	C[Si](C)(C)OC[C@@]1(O)OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	1743.9	Semi standard non polar	33892256
D-Tagatose,3TMS,isomer #7	C[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)C	1741.2	Semi standard non polar	33892256
D-Tagatose,3TMS,isomer #8	C[Si](C)(C)O[C@@H]1CO[C@@](CO)(O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	1733.3	Semi standard non polar	33892256
D-Tagatose,3TMS,isomer #9	C[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	1754.2	Semi standard non polar	33892256
D-Tagatose,4TMS,isomer #1	C[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	1780.3	Semi standard non polar	33892256
D-Tagatose,4TMS,isomer #2	C[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)C	1789.0	Semi standard non polar	33892256
D-Tagatose,4TMS,isomer #3	C[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)C	1828.2	Semi standard non polar	33892256
D-Tagatose,4TMS,isomer #4	C[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)C	1767.7	Semi standard non polar	33892256
D-Tagatose,4TMS,isomer #5	C[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)C	1784.8	Semi standard non polar	33892256
D-Tagatose,5TMS,isomer #1	C[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)C	1903.7	Semi standard non polar	33892256
D-Tagatose,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O	2006.5	Semi standard non polar	33892256
D-Tagatose,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@]1(CO)OC[C@@H](O)[C@H](O)[C@@H]1O	2009.8	Semi standard non polar	33892256
D-Tagatose,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1CO[C@](O)(CO)[C@@H](O)[C@H]1O	1988.6	Semi standard non polar	33892256
D-Tagatose,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@](O)(CO)OC[C@H]1O	1962.2	Semi standard non polar	33892256
D-Tagatose,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H](O)CO[C@]1(O)CO	1973.6	Semi standard non polar	33892256
D-Tagatose,2TBDMS,isomer #1	CC(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	2193.5	Semi standard non polar	33892256
D-Tagatose,2TBDMS,isomer #10	CC(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	2159.5	Semi standard non polar	33892256
D-Tagatose,2TBDMS,isomer #2	CC(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	2199.5	Semi standard non polar	33892256
D-Tagatose,2TBDMS,isomer #3	CC(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	2185.6	Semi standard non polar	33892256
D-Tagatose,2TBDMS,isomer #4	CC(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)C	2185.4	Semi standard non polar	33892256
D-Tagatose,2TBDMS,isomer #5	CC(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	2204.7	Semi standard non polar	33892256
D-Tagatose,2TBDMS,isomer #6	CC(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]1O	2186.0	Semi standard non polar	33892256
D-Tagatose,2TBDMS,isomer #7	CC(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)C	2181.9	Semi standard non polar	33892256
D-Tagatose,2TBDMS,isomer #8	CC(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)CO	2176.1	Semi standard non polar	33892256
D-Tagatose,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1CO[C@](O)(CO)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2151.5	Semi standard non polar	33892256
D-Tagatose,3TBDMS,isomer #1	CC(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	2432.5	Semi standard non polar	33892256
D-Tagatose,3TBDMS,isomer #10	CC(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)C	2409.5	Semi standard non polar	33892256
D-Tagatose,3TBDMS,isomer #2	CC(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	2427.2	Semi standard non polar	33892256
D-Tagatose,3TBDMS,isomer #3	CC(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)C	2413.2	Semi standard non polar	33892256
D-Tagatose,3TBDMS,isomer #4	CC(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	2419.6	Semi standard non polar	33892256
D-Tagatose,3TBDMS,isomer #5	CC(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)C	2436.8	Semi standard non polar	33892256
D-Tagatose,3TBDMS,isomer #6	CC(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)C	2430.6	Semi standard non polar	33892256
D-Tagatose,3TBDMS,isomer #7	CC(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)C	2421.9	Semi standard non polar	33892256
D-Tagatose,3TBDMS,isomer #8	CC(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)C	2431.1	Semi standard non polar	33892256
D-Tagatose,3TBDMS,isomer #9	CC(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	2428.3	Semi standard non polar	33892256
D-Tagatose,4TBDMS,isomer #1	CC(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	2666.8	Semi standard non polar	33892256
D-Tagatose,4TBDMS,isomer #2	CC(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)C	2650.9	Semi standard non polar	33892256
D-Tagatose,4TBDMS,isomer #3	CC(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)C	2647.8	Semi standard non polar	33892256
D-Tagatose,4TBDMS,isomer #4	CC(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)C	2658.4	Semi standard non polar	33892256
D-Tagatose,4TBDMS,isomer #5	CC(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)C	2658.9	Semi standard non polar	33892256
D-Tagatose,5TBDMS,isomer #1	CC(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)C	2869.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - D-Tagatose GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-0uxs-0931000000-9deccc61a68dc8c51aa7	2019-05-23	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - D-Tagatose GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-0uxr-0930000000-e1672ba6560efb925aa5	2019-05-23	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - D-Tagatose GC-EI-TOF (Non-derivatized)	splash10-0uxs-0931000000-9deccc61a68dc8c51aa7	2019-05-23	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - D-Tagatose GC-EI-TOF (Non-derivatized)	splash10-0uxr-0930000000-e1672ba6560efb925aa5	2019-05-23	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - D-Tagatose GC-EI-TOF (Non-derivatized)	splash10-0udi-0920000000-c785d191926ead60dc63	2019-05-23	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - D-Tagatose GC-EI-TOF (Non-derivatized)	splash10-0uxs-0930000000-0c79b52b64467170ea34	2019-05-23	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Tagatose 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - D-Tagatose Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-001i-1900000000-72ad7431e281814fc59a	2019-05-23	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - D-Tagatose Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-00kb-9000000000-ac1464fac3ca774eb08b	2019-05-23	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - D-Tagatose Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-05mk-9000000000-4bc4673c212944cded87	2019-05-23	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Tagatose 10V, Negative-QTOF	splash10-004i-6900000000-def874fe6470032fdd27	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Tagatose 20V, Negative-QTOF	splash10-056r-9100000000-b495c0f16251b5ee98e1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Tagatose 40V, Negative-QTOF	splash10-0a4l-9000000000-d526231c78d5ea2b9be5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Tagatose 10V, Positive-QTOF	splash10-01pk-0900000000-d9de28ed437f1079125e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Tagatose 20V, Positive-QTOF	splash10-03e9-9700000000-21b6c695fb9bdd5ae08d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Tagatose 40V, Positive-QTOF	splash10-0007-9000000000-7c49e3a2d60cfed68a76	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 400 MHz, H₂O, experimental)	2019-05-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Saliva
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	Zerihun T. Dame, ...	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Bladder cancer	28157703	details

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Tagatose

METLIN ID

Not Available

PubChem Compound

14408225

PDB ID

Not Available

ChEBI ID

49092

Food Biomarker Ontology

Not Available

VMH ID

TAGAT_D

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Kim, 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)

Not Available

General References

Oh DK: Tagatose: properties, applications, and biotechnological processes. Appl Microbiol Biotechnol. 2007 Aug;76(1):1-8. Epub 2007 May 10. [PubMed:17492284 ]
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 ]

Showing metabocard for D-Tagatose (HMDB0003418)

MOL for HMDB0003418 (D-Tagatose)

3D MOL for HMDB0003418 (D-Tagatose)

3D SDF for HMDB0003418 (D-Tagatose)

3D-SDF for HMDB0003418 (D-Tagatose)

PDB for HMDB0003418 (D-Tagatose)

3D PDB for HMDB0003418 (D-Tagatose)

SMILES for HMDB0003418 (D-Tagatose)

INCHI for HMDB0003418 (D-Tagatose)

Structure for HMDB0003418 (D-Tagatose)

3D Structure for HMDB0003418 (D-Tagatose)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra