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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2023-02-21 17:14:57 UTC

HMDB ID

HMDB0000565

Secondary Accession Numbers

HMDB00565

Metabolite Identification

Common Name

Galactonic acid

Description

Galactonic acid is a sugar acid that is a metabolic breakdown product of galactose. Galactose dehydrogenase is responsible for converting galactose to galactonolactone, which then spontaneously or enzymatically converts to galactonic acid. Once formed, galactonic acid may enter the pentose phosphate pathway. Galactonic acid is increased in red blood cells of galactosemic patients, due to a galactose-1-phosphate uridyltransferase (GALT) deficiency (PMID: 14680973 , OMMBID: The Online Metabolic and Molecular Bases of Inherited Disease, Ch.72). When present in sufficiently high levels, galactonic acid can act as an acidogen and a metabotoxin. An acidogen is an acidic compound that induces acidosis, which has multiple adverse effects on many organ systems. A metabotoxin is an endogenously produced metabolite that causes adverse health effects at chronically high levels. Chronically high levels of galactonic acid are associated with at least two inborn errors of metabolism, including galactosemia and galactosemia type II. Galactonic acid is an organic acid. Abnormally high levels of organic acids in the blood (organic acidemia), urine (organic aciduria), the brain, and other tissues lead to general metabolic acidosis. Acidosis typically occurs when arterial pH falls below 7.35. In infants with acidosis, the initial symptoms include poor feeding, vomiting, loss of appetite, weak muscle tone (hypotonia), and lack of energy (lethargy). These can progress to heart abnormalities, liver abnormalities (jaundice), kidney abnormalities, seizures, coma, and possibly death. These are also the characteristic symptoms of untreated galactosemia. Many affected children with organic acidemias experience intellectual disability or delayed development. High levels of galactonic acid in infants are specifically associated with hepatomegaly (an enlarged liver), cirrhosis, renal failure, cataracts, vomiting, seizure, hypoglycemia, lethargy, brain damage, and ovarian failure.

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  C   UNK     0    8651.3808650.339   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8650.0488651.108   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8648.7138650.339   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8647.3798651.108   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8646.0458650.339   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8648.7138648.799   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8650.0488652.648   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    8652.7168651.108   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8654.0518650.339   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8655.3838651.108   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8654.0518648.799   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8652.7168652.648   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8651.3808648.799   0.000  0.00  0.00           O+0
CONECT    1    2    8   13                                                  
CONECT    2    1    3    7                                                  
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3                                                            
CONECT    7    2                                                            
CONECT    8    1    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8                                                            
CONECT   13    1                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
D-Galactonic acid	Kegg
D-Galactonate	Generator
Galactonate	Generator
Galactonic acid, (D)-isomer	HMDB
Galactonic acid, monopotassium salt	HMDB
Galactonic acid, (L)-isomer	HMDB

Chemical Formula

C₆H₁₂O₇

Average Molecular Weight

196.1553

Monoisotopic Molecular Weight

196.058302738

IUPAC Name

(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid

Traditional Name

galactonic acid

CAS Registry Number

13382-27-9

SMILES

OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(O)=O

InChI Identifier

InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1

InChI Key

RGHNJXZEOKUKBD-MGCNEYSASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Medium-chain hydroxy acids and derivatives

Direct Parent

Medium-chain hydroxy acids and derivatives

Alternative Parents

Substituents

Medium-chain hydroxy acid
Medium-chain fatty acid
Beta-hydroxy acid
Hydroxy fatty acid
Alpha-hydroxy acid
Monosaccharide
Fatty acyl
Fatty acid
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Primary alcohol
Alcohol
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

galactonic acid (CHEBI:16534 )

Ontology

Physiological effect

Health effect

Genetic disorder

Inborn errors of metabolism

Galactosemia type 1 (HMDB: HMDB0000565)

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0000565)

Cell

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0000565)

Excreta

Biofluid or Excreta

Feces (HMDB: HMDB0000565)
Urine (HMDB: HMDB0000565)

Source

Endogenous

Endogenous (HMDB: HMDB0000565)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Inner Membrane Transport (PathBank: SMP0000808)
Galactitol and Galactonate Degradation (PathBank: SMP0000840)

Role

Indirect biological role

Metabotoxin

Metabotoxin (HMDB: HMDB0000565)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	133 - 136 °C	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	159 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-3.4	ChemAxon
logS	-0.09	ALOGPS
pKa (Strongest Acidic)	3.39	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	138.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	38.27 m³·mol⁻¹	ChemAxon
Polarizability	17.07 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	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]+	142.446	31661259
DarkChem	[M-H]-	138.58	31661259
AllCCS	[M+H]+	143.869	32859911
AllCCS	[M-H]-	134.091	32859911
DeepCCS	[M+H]+	148.97	30932474
DeepCCS	[M-H]-	146.574	30932474
DeepCCS	[M-2H]-	179.812	30932474
DeepCCS	[M+Na]+	154.882	30932474
AllCCS	[M+H]+	143.9	32859911
AllCCS	[M+H-H2O]+	140.2	32859911
AllCCS	[M+NH4]+	147.3	32859911
AllCCS	[M+Na]+	148.3	32859911
AllCCS	[M-H]-	134.1	32859911
AllCCS	[M+Na-2H]-	135.2	32859911
AllCCS	[M+HCOO]-	136.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Galactonic acid	OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(O)=O	3328.4	Standard polar	33892256
Galactonic acid	OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(O)=O	1773.7	Standard non polar	33892256
Galactonic acid	OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(O)=O	1797.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Galactonic acid,1TMS,isomer #1	C[Si](C)(C)OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O	1796.7	Semi standard non polar	33892256
Galactonic acid,1TMS,isomer #2	C[Si](C)(C)O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)C(=O)O	1788.4	Semi standard non polar	33892256
Galactonic acid,1TMS,isomer #3	C[Si](C)(C)O[C@@H]([C@H](O)CO)[C@H](O)[C@@H](O)C(=O)O	1752.9	Semi standard non polar	33892256
Galactonic acid,1TMS,isomer #4	C[Si](C)(C)O[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](O)C(=O)O	1757.3	Semi standard non polar	33892256
Galactonic acid,1TMS,isomer #5	C[Si](C)(C)O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H](O)CO	1754.6	Semi standard non polar	33892256
Galactonic acid,1TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	1778.3	Semi standard non polar	33892256
Galactonic acid,2TMS,isomer #1	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)[C@@H](O)C(=O)O	1868.4	Semi standard non polar	33892256
Galactonic acid,2TMS,isomer #10	C[Si](C)(C)O[C@@H]([C@H](O)CO)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O	1819.9	Semi standard non polar	33892256
Galactonic acid,2TMS,isomer #11	C[Si](C)(C)O[C@H]([C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O)[C@H](O)CO	1830.8	Semi standard non polar	33892256
Galactonic acid,2TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)CO	1835.9	Semi standard non polar	33892256
Galactonic acid,2TMS,isomer #13	C[Si](C)(C)O[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](O[Si](C)(C)C)C(=O)O	1826.5	Semi standard non polar	33892256
Galactonic acid,2TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)CO	1825.1	Semi standard non polar	33892256
Galactonic acid,2TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@H](O)CO	1823.3	Semi standard non polar	33892256
Galactonic acid,2TMS,isomer #2	C[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)C(=O)O	1836.6	Semi standard non polar	33892256
Galactonic acid,2TMS,isomer #3	C[Si](C)(C)OC[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O	1832.5	Semi standard non polar	33892256
Galactonic acid,2TMS,isomer #4	C[Si](C)(C)OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O	1851.7	Semi standard non polar	33892256
Galactonic acid,2TMS,isomer #5	C[Si](C)(C)OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O[Si](C)(C)C	1857.7	Semi standard non polar	33892256
Galactonic acid,2TMS,isomer #6	C[Si](C)(C)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)C(=O)O	1849.6	Semi standard non polar	33892256
Galactonic acid,2TMS,isomer #7	C[Si](C)(C)O[C@@H]([C@@H](O)[C@@H](CO)O[Si](C)(C)C)[C@@H](O)C(=O)O	1840.6	Semi standard non polar	33892256
Galactonic acid,2TMS,isomer #8	C[Si](C)(C)O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H](CO)O[Si](C)(C)C	1849.4	Semi standard non polar	33892256
Galactonic acid,2TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O[Si](C)(C)C	1850.8	Semi standard non polar	33892256
Galactonic acid,3TMS,isomer #1	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)C(=O)O	1886.7	Semi standard non polar	33892256
Galactonic acid,3TMS,isomer #10	C[Si](C)(C)OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1883.7	Semi standard non polar	33892256
Galactonic acid,3TMS,isomer #11	C[Si](C)(C)O[C@@H]([C@@H](CO)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O	1885.0	Semi standard non polar	33892256
Galactonic acid,3TMS,isomer #12	C[Si](C)(C)O[C@@H](C(=O)O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	1903.9	Semi standard non polar	33892256
Galactonic acid,3TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	1895.8	Semi standard non polar	33892256
Galactonic acid,3TMS,isomer #14	C[Si](C)(C)O[C@@H]([C@@H](O)[C@@H](CO)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)O	1891.7	Semi standard non polar	33892256
Galactonic acid,3TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H](CO)O[Si](C)(C)C	1897.5	Semi standard non polar	33892256
Galactonic acid,3TMS,isomer #16	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@@H](CO)O[Si](C)(C)C	1893.7	Semi standard non polar	33892256
Galactonic acid,3TMS,isomer #17	C[Si](C)(C)O[C@H]([C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)O)[C@H](O)CO	1874.5	Semi standard non polar	33892256
Galactonic acid,3TMS,isomer #18	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)CO	1878.4	Semi standard non polar	33892256
Galactonic acid,3TMS,isomer #19	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)CO	1883.4	Semi standard non polar	33892256
Galactonic acid,3TMS,isomer #2	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O	1890.1	Semi standard non polar	33892256
Galactonic acid,3TMS,isomer #20	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)CO	1854.0	Semi standard non polar	33892256
Galactonic acid,3TMS,isomer #3	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O	1909.4	Semi standard non polar	33892256
Galactonic acid,3TMS,isomer #4	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)[C@@H](O)C(=O)O[Si](C)(C)C	1900.3	Semi standard non polar	33892256
Galactonic acid,3TMS,isomer #5	C[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O	1884.4	Semi standard non polar	33892256
Galactonic acid,3TMS,isomer #6	C[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O	1902.7	Semi standard non polar	33892256
Galactonic acid,3TMS,isomer #7	C[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)C(=O)O[Si](C)(C)C	1898.4	Semi standard non polar	33892256
Galactonic acid,3TMS,isomer #8	C[Si](C)(C)OC[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)O	1883.2	Semi standard non polar	33892256
Galactonic acid,3TMS,isomer #9	C[Si](C)(C)OC[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O[Si](C)(C)C	1892.5	Semi standard non polar	33892256
Galactonic acid,4TMS,isomer #1	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O	1919.5	Semi standard non polar	33892256
Galactonic acid,4TMS,isomer #10	C[Si](C)(C)OC[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1926.6	Semi standard non polar	33892256
Galactonic acid,4TMS,isomer #11	C[Si](C)(C)O[C@H]([C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)O)[C@@H](CO)O[Si](C)(C)C	1919.4	Semi standard non polar	33892256
Galactonic acid,4TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	1938.2	Semi standard non polar	33892256
Galactonic acid,4TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	1940.0	Semi standard non polar	33892256
Galactonic acid,4TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@@H](CO)O[Si](C)(C)C	1931.9	Semi standard non polar	33892256
Galactonic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)CO	1922.1	Semi standard non polar	33892256
Galactonic acid,4TMS,isomer #2	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O	1939.4	Semi standard non polar	33892256
Galactonic acid,4TMS,isomer #3	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)C(=O)O[Si](C)(C)C	1948.7	Semi standard non polar	33892256
Galactonic acid,4TMS,isomer #4	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)O	1931.8	Semi standard non polar	33892256
Galactonic acid,4TMS,isomer #5	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O[Si](C)(C)C	1936.2	Semi standard non polar	33892256
Galactonic acid,4TMS,isomer #6	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1945.3	Semi standard non polar	33892256
Galactonic acid,4TMS,isomer #7	C[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)O	1928.6	Semi standard non polar	33892256
Galactonic acid,4TMS,isomer #8	C[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O[Si](C)(C)C	1936.7	Semi standard non polar	33892256
Galactonic acid,4TMS,isomer #9	C[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1943.0	Semi standard non polar	33892256
Galactonic acid,5TMS,isomer #1	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)O	1927.2	Semi standard non polar	33892256
Galactonic acid,5TMS,isomer #2	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O[Si](C)(C)C	1942.2	Semi standard non polar	33892256
Galactonic acid,5TMS,isomer #3	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1935.7	Semi standard non polar	33892256
Galactonic acid,5TMS,isomer #4	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1931.0	Semi standard non polar	33892256
Galactonic acid,5TMS,isomer #5	C[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1910.7	Semi standard non polar	33892256
Galactonic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C	1935.9	Semi standard non polar	33892256
Galactonic acid,6TMS,isomer #1	C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1983.7	Semi standard non polar	33892256
Galactonic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O	2088.9	Semi standard non polar	33892256
Galactonic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)C(=O)O	2075.2	Semi standard non polar	33892256
Galactonic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]([C@H](O)CO)[C@H](O)[C@@H](O)C(=O)O	2032.4	Semi standard non polar	33892256
Galactonic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](O)C(=O)O	2021.7	Semi standard non polar	33892256
Galactonic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H](O)CO	2056.9	Semi standard non polar	33892256
Galactonic acid,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	2063.9	Semi standard non polar	33892256
Galactonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)[C@@H](O)C(=O)O	2316.2	Semi standard non polar	33892256
Galactonic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]([C@H](O)CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)O	2267.6	Semi standard non polar	33892256
Galactonic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@H]([C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[C@H](O)CO	2303.5	Semi standard non polar	33892256
Galactonic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	2304.4	Semi standard non polar	33892256
Galactonic acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O	2284.7	Semi standard non polar	33892256
Galactonic acid,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)CO	2293.5	Semi standard non polar	33892256
Galactonic acid,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@H](O)CO	2298.2	Semi standard non polar	33892256
Galactonic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)C(=O)O	2288.5	Semi standard non polar	33892256
Galactonic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)O	2282.6	Semi standard non polar	33892256
Galactonic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O	2329.8	Semi standard non polar	33892256
Galactonic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O[Si](C)(C)C(C)(C)C	2319.3	Semi standard non polar	33892256
Galactonic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)C(=O)O	2311.2	Semi standard non polar	33892256
Galactonic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]([C@@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)O	2291.1	Semi standard non polar	33892256
Galactonic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2325.5	Semi standard non polar	33892256
Galactonic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2319.9	Semi standard non polar	33892256
Galactonic acid,3TBDMS,isomer #1	CC(C)(C)[Si](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](O)[C@@H](O)C(=O)O	2520.2	Semi standard non polar	33892256
Galactonic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2551.5	Semi standard non polar	33892256
Galactonic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H]([C@@H](CO)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)O	2532.1	Semi standard non polar	33892256
Galactonic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@@H](C(=O)O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2578.3	Semi standard non polar	33892256
Galactonic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2575.3	Semi standard non polar	33892256
Galactonic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@@H]([C@@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O	2566.0	Semi standard non polar	33892256
Galactonic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2577.8	Semi standard non polar	33892256
Galactonic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2570.6	Semi standard non polar	33892256
Galactonic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)O[C@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[C@H](O)CO	2534.1	Semi standard non polar	33892256
Galactonic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	2550.2	Semi standard non polar	33892256
Galactonic acid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	2555.9	Semi standard non polar	33892256
Galactonic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)O	2532.8	Semi standard non polar	33892256
Galactonic acid,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)CO	2526.3	Semi standard non polar	33892256
Galactonic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O	2578.0	Semi standard non polar	33892256
Galactonic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)[C@@H](O)C(=O)O[Si](C)(C)C(C)(C)C	2559.8	Semi standard non polar	33892256
Galactonic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)O	2521.4	Semi standard non polar	33892256
Galactonic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O	2586.8	Semi standard non polar	33892256
Galactonic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)C(=O)O[Si](C)(C)C(C)(C)C	2568.6	Semi standard non polar	33892256
Galactonic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O	2562.1	Semi standard non polar	33892256
Galactonic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)O[Si](C)(C)C(C)(C)C	2563.4	Semi standard non polar	33892256
Galactonic acid,4TBDMS,isomer #1	CC(C)(C)[Si](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](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)O	2766.5	Semi standard non polar	33892256
Galactonic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2773.7	Semi standard non polar	33892256
Galactonic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2798.7	Semi standard non polar	33892256
Galactonic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2799.5	Semi standard non polar	33892256
Galactonic acid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2790.9	Semi standard non polar	33892256
Galactonic acid,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2786.9	Semi standard non polar	33892256
Galactonic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO	2762.0	Semi standard non polar	33892256
Galactonic acid,4TBDMS,isomer #2	CC(C)(C)[Si](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](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O	2821.6	Semi standard non polar	33892256
Galactonic acid,4TBDMS,isomer #3	CC(C)(C)[Si](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](O)[C@@H](O)C(=O)O[Si](C)(C)C(C)(C)C	2802.6	Semi standard non polar	33892256
Galactonic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O	2810.2	Semi standard non polar	33892256
Galactonic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)O[Si](C)(C)C(C)(C)C	2802.1	Semi standard non polar	33892256
Galactonic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2793.9	Semi standard non polar	33892256
Galactonic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O	2803.2	Semi standard non polar	33892256
Galactonic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)O[Si](C)(C)C(C)(C)C	2798.2	Semi standard non polar	33892256
Galactonic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2792.2	Semi standard non polar	33892256
Galactonic acid,5TBDMS,isomer #1	CC(C)(C)[Si](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](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O	3009.4	Semi standard non polar	33892256
Galactonic acid,5TBDMS,isomer #2	CC(C)(C)[Si](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](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)O[Si](C)(C)C(C)(C)C	3005.2	Semi standard non polar	33892256
Galactonic acid,5TBDMS,isomer #3	CC(C)(C)[Si](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](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2991.5	Semi standard non polar	33892256
Galactonic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2988.2	Semi standard non polar	33892256
Galactonic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2988.3	Semi standard non polar	33892256
Galactonic acid,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C	2997.1	Semi standard non polar	33892256
Galactonic acid,6TBDMS,isomer #1	CC(C)(C)[Si](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](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3213.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Galactonic acid GC-MS (6 TMS)	splash10-0gb9-1973000000-8a50553fe225b27795e1	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Galactonic acid GC-MS (Non-derivatized)	splash10-0gb9-1973000000-8a50553fe225b27795e1	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Galactonic acid GC-EI-TOF (Non-derivatized)	splash10-0002-0931000000-64524701c5b50ec7e875	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-06tu-9500000000-abc0b019db16afd3352b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactonic acid GC-MS (6 TMS) - 70eV, Positive	splash10-03fr-6121297000-698854fa2453487a1d69	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactonic acid GC-MS (TBDMS_6_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactonic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactonic acid GC-MS ("Galactonic acid,6TBDMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactonic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactonic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactonic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactonic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactonic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactonic acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactonic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactonic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactonic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactonic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactonic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactonic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactonic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactonic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactonic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactonic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactonic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Galactonic acid Quattro_QQQ 10V, N/A-QTOF (Annotated)	splash10-056s-0900000000-9dfe4c3a61306fdf2051	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Galactonic acid Quattro_QQQ 25V, N/A-QTOF (Annotated)	splash10-03di-3900000000-a0e411580bfda8c3c12e	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Galactonic acid Quattro_QQQ 40V, N/A-QTOF (Annotated)	splash10-0300-9100000000-8235697c497449a4272d	2012-07-24	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactonic acid 10V, Positive-QTOF	splash10-004j-2900000000-9081b4da0decbd05f2d0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactonic acid 20V, Positive-QTOF	splash10-03di-9400000000-79c4dcd310d5cacca35c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactonic acid 40V, Positive-QTOF	splash10-08i9-9000000000-62e401fc518adf3537bd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactonic acid 10V, Negative-QTOF	splash10-0adu-9600000000-2d2f2523012a7bbe0e8a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactonic acid 20V, Negative-QTOF	splash10-0a4u-9300000000-00e22f3157480a68e695	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactonic acid 40V, Negative-QTOF	splash10-0a4i-9000000000-87d75121bafb2a63a0f8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactonic acid 10V, Positive-QTOF	splash10-024m-8900000000-7ecf18d54cb462c04558	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactonic acid 20V, Positive-QTOF	splash10-074i-9000000000-a24dd2cb9b57deddeaae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactonic acid 40V, Positive-QTOF	splash10-08fr-9000000000-ae48df53c8de11d2cae6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactonic acid 10V, Negative-QTOF	splash10-004i-9100000000-ff1473e44b436e4f8fa5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactonic acid 20V, Negative-QTOF	splash10-0a6r-9000000000-aac8778b161b37e56a13	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactonic acid 40V, Negative-QTOF	splash10-0a6r-9000000000-8920759ff7b62f308018	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)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	2021-10-10	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, 5%_DMSO, experimental)	2012-12-05	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Erythrocyte

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	2.00 (0.69 - 3.84) uM	Children (1-13 years old)	Both	Normal	14680973	details
Blood	Detected and Quantified	2.00 (0.69 - 3.84) uM	Children (1 - 13 years old)	Both	Normal	14680973	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	27543620	details
Feces	Detected but not Quantified	Not Quantified	Infant (0-1 year old)	Both	Normal	22411374	details
Urine	Detected and Quantified	0-130 umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	31506554	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	21389975	details
Urine	Detected and Quantified	43.25 +/- 28.14 umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	2026685	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	3.00 (0.68 - 6.47) uM	Children (1-13 years old)	Not Specified	Galactosemia	14680973	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Bladder cancer	28157703	details

Associated Disorders and Diseases

Disease References

Galactosemia
Yager CT, Chen J, Reynolds R, Segal S: Galactitol and galactonate in red blood cells of galactosemic patients. Mol Genet Metab. 2003 Nov;80(3):283-9. [PubMed:14680973 ]

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

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

3336

PubChem Compound

128869

PDB ID

Not Available

ChEBI ID

16534

Food Biomarker Ontology

Not Available

VMH ID

GALCTN_D

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Levene, P. A.; Simms, H. S. Lactone formation mono- and dicarboxylic sugar acids. Journal of Biological Chemistry (1925), 65 31-47.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Shoemaker JD, Elliott WH: Automated screening of urine samples for carbohydrates, organic and amino acids after treatment with urease. J Chromatogr. 1991 Jan 2;562(1-2):125-38. [PubMed:2026685 ]
Shinka T, Inoue Y, Peng H, Zhen-Wei X, Ose M, Kuhara T: Urine screening of five-day-old newborns: metabolic profiling of neonatal galactosuria. J Chromatogr B Biomed Sci Appl. 1999 Sep 24;732(2):469-77. [PubMed:10517369 ]
Yager CT, Chen J, Reynolds R, Segal S: Galactitol and galactonate in red blood cells of galactosemic patients. Mol Genet Metab. 2003 Nov;80(3):283-9. [PubMed:14680973 ]

Showing metabocard for Galactonic acid (HMDB0000565)

MOL for HMDB0000565 (Galactonic acid)

3D MOL for HMDB0000565 (Galactonic acid)

3D SDF for HMDB0000565 (Galactonic acid)

3D-SDF for HMDB0000565 (Galactonic acid)

PDB for HMDB0000565 (Galactonic acid)

3D PDB for HMDB0000565 (Galactonic acid)

SMILES for HMDB0000565 (Galactonic acid)

INCHI for HMDB0000565 (Galactonic acid)

Structure for HMDB0000565 (Galactonic acid)

3D Structure for HMDB0000565 (Galactonic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra