Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (6) Show 6 proteins XML

Show more...Show more...Show more...Show more...

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2023-02-21 17:15:01 UTC

HMDB ID

HMDB0000639

Secondary Accession Numbers

HMDB0003435
HMDB00639
HMDB03435

Metabolite Identification

Common Name

Galactaric acid

Description

Galactaric acid, also known as mucic acid or galactarate, belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid. Technically, galactaric acid is an aldaric acid obtained by oxidation of galactose. Galactaric acid exists as a white crystalline powder, which melts at 210 - 230 oC. It is insoluble in alcohol, and nearly insoluble in cold water (1 g/300 mL) but more soluble in hot water (1 g/60 mL).. Galactaric acid exists in all living organisms, ranging from bacteria to plants to humans. In plants, galactaric acid is commonly produced or utilized as an osmorgulator (PMID: 31505987 ). Galactaric acid has been detected, but not quantified in, several different foods, such as fruits, vegetables and bovine milk. A recent large-scale dietary study found that galactaric acid can serve as a biomarker for long-term dairy intake and for the consumption of carotenoid-rich vegetables (PMID: 33566801 ). In food production, galactaric acid can be used to replace tartaric acid in self-rising flour or fizzies.

Structure

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

  Mrv1652305271900132D          

 14 13  0  0  0  0            999 V2000
 9992.3250 9992.8934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9993.0390 9992.4815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9993.7546 9992.8934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9994.4701 9992.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1836 9992.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.4701 9991.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.7546 9993.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.0390 9991.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.6103 9992.4815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9990.8955 9992.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.1808 9992.4815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8955 9993.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.6103 9991.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.3250 9993.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  1  0  0  0
  2  3  1  0  0  0  0
  2  8  1  6  0  0  0
  3  4  1  0  0  0  0
  3  7  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000639

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-

> <INCHI_KEY>
DSLZVSRJTYRBFB-DUHBMQHGSA-N

> <FORMULA>
C6H10O8

> <MOLECULAR_WEIGHT>
210.1388

> <EXACT_MASS>
210.037567296

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.986645659932883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexanedioic acid

> <ALOGPS_LOGP>
-1.77

> <JCHEM_LOGP>
-3.089469772666667

> <ALOGPS_LOGS>
-0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5410690508784013

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.828604159491

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7307040369214137

> <JCHEM_POLAR_SURFACE_AREA>
155.52

> <JCHEM_REFRACTIVITY>
38.13840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mucin

> <JCHEM_VEBER_RULE>
0

$$$$

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    8652.3408653.401   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8653.6738652.632   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8655.0098653.401   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8656.3448652.632   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8657.6768653.401   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8656.3448651.091   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8655.0098654.941   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8653.6738651.091   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    8651.0068652.632   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8649.6728653.401   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8648.3378652.632   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8649.6728654.941   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8651.0068651.091   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8652.3408654.941   0.000  0.00  0.00           O+0
CONECT    1    2    9   14                                                  
CONECT    2    1    3    8                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3                                                            
CONECT    8    2                                                            
CONECT    9    1   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9                                                            
CONECT   14    1                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Acido galactarico	ChEBI
Acido mucico	ChEBI
Galactarsaeure	ChEBI
Galactosaccharic acid	ChEBI
Galaktarsaeure	ChEBI
Mucic acid	ChEBI
Mucinsaeure	ChEBI
Saccharolactic acid	ChEBI
Schleimsaeure	ChEBI
D-Mucic acid	Kegg
D-Galactaric acid	Kegg
Galactarate	Kegg
Galactosaccharate	Generator
Mucate	Generator
Saccharolactate	Generator
D-Mucate	Generator
D-Galactarate	Generator
(2R,3S,4R,5S)-2,3,4,5-Tetrahydroxyhexanedioate	HMDB
(2R,3S,4R,5S)-2,3,4,5-Tetrahydroxyhexanedioic acid	HMDB
Hexaric acid	HMDB
Meso-galactaric acid	HMDB
Schleimsaure	HMDB
Strontium galactarate mono-hydrate	HMDB
Galactaric acid, sodium salt	HMDB

Chemical Formula

C₆H₁₀O₈

Average Molecular Weight

210.1388

Monoisotopic Molecular Weight

210.037567296

IUPAC Name

(2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexanedioic acid

Traditional Name

mucin

CAS Registry Number

526-99-8

SMILES

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

InChI Identifier

InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-

InChI Key

DSLZVSRJTYRBFB-DUHBMQHGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glucuronic acid derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

hexaric acid (CHEBI:30852 )
Dicarboxylic acids (LMFA01170107 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	220 - 225 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3.3 mg/mL at 14 °C	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Not Available	132.1	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000377

Predicted Molecular Properties

Property	Value	Source
Water Solubility	63.1 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-3.1	ChemAxon
logS	-0.52	ALOGPS
pKa (Strongest Acidic)	2.83	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	155.52 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	38.14 m³·mol⁻¹	ChemAxon
Polarizability	16.99 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]+	147.55	31661259
DarkChem	[M-H]-	142.488	31661259
AllCCS	[M+H]+	146.08	32859911
AllCCS	[M-H]-	135.201	32859911
DeepCCS	[M+H]+	149.314	30932474
DeepCCS	[M-H]-	146.918	30932474
DeepCCS	[M-2H]-	180.138	30932474
DeepCCS	[M+Na]+	155.227	30932474
AllCCS	[M+H]+	146.1	32859911
AllCCS	[M+H-H2O]+	142.4	32859911
AllCCS	[M+NH4]+	149.5	32859911
AllCCS	[M+Na]+	150.4	32859911
AllCCS	[M-H]-	135.2	32859911
AllCCS	[M+Na-2H]-	136.0	32859911
AllCCS	[M+HCOO]-	136.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Galactaric acid	O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O	3320.0	Standard polar	33892256
Galactaric acid	O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O	1675.9	Standard non polar	33892256
Galactaric acid	O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O	1807.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Galactaric acid,1TMS,isomer #1	C[Si](C)(C)O[C@@H]([C@@H](O)[C@H](O)C(=O)O)[C@@H](O)C(=O)O	1798.9	Semi standard non polar	33892256
Galactaric acid,1TMS,isomer #2	C[Si](C)(C)O[C@@H]([C@H](O)C(=O)O)[C@H](O)[C@@H](O)C(=O)O	1798.9	Semi standard non polar	33892256
Galactaric acid,1TMS,isomer #3	C[Si](C)(C)O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O	1822.2	Semi standard non polar	33892256
Galactaric acid,1TMS,isomer #4	C[Si](C)(C)OC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O	1809.6	Semi standard non polar	33892256
Galactaric acid,1TMS,isomer #5	C[Si](C)(C)O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O	1822.2	Semi standard non polar	33892256
Galactaric acid,1TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O	1809.6	Semi standard non polar	33892256
Galactaric acid,2TMS,isomer #1	C[Si](C)(C)O[C@@H]([C@H](O)C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O	1851.3	Semi standard non polar	33892256
Galactaric acid,2TMS,isomer #10	C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)[C@@H](O)C(=O)O	1872.1	Semi standard non polar	33892256
Galactaric acid,2TMS,isomer #11	C[Si](C)(C)O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O	1891.6	Semi standard non polar	33892256
Galactaric acid,2TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)C(=O)O	1876.0	Semi standard non polar	33892256
Galactaric acid,2TMS,isomer #13	C[Si](C)(C)OC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O	1876.0	Semi standard non polar	33892256
Galactaric acid,2TMS,isomer #14	C[Si](C)(C)OC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O[Si](C)(C)C	1872.2	Semi standard non polar	33892256
Galactaric 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)C(=O)O	1872.1	Semi standard non polar	33892256
Galactaric acid,2TMS,isomer #2	C[Si](C)(C)O[C@H](C(=O)O)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O	1870.3	Semi standard non polar	33892256
Galactaric acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O	1862.5	Semi standard non polar	33892256
Galactaric acid,2TMS,isomer #4	C[Si](C)(C)O[C@@H]([C@@H](O)[C@H](O)C(=O)O)[C@@H](O[Si](C)(C)C)C(=O)O	1876.8	Semi standard non polar	33892256
Galactaric acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)C(=O)O	1861.9	Semi standard non polar	33892256
Galactaric acid,2TMS,isomer #6	C[Si](C)(C)O[C@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)C(=O)O	1876.8	Semi standard non polar	33892256
Galactaric acid,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O)C(=O)O	1861.9	Semi standard non polar	33892256
Galactaric acid,2TMS,isomer #8	C[Si](C)(C)O[C@@H](C(=O)O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)C(=O)O	1870.3	Semi standard non polar	33892256
Galactaric acid,2TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)C(=O)O	1862.5	Semi standard non polar	33892256
Galactaric acid,3TMS,isomer #1	C[Si](C)(C)O[C@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O	1923.0	Semi standard non polar	33892256
Galactaric acid,3TMS,isomer #10	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)C(=O)O	1895.1	Semi standard non polar	33892256
Galactaric acid,3TMS,isomer #11	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)C(=O)O	1895.1	Semi standard non polar	33892256
Galactaric acid,3TMS,isomer #12	C[Si](C)(C)O[C@H](C(=O)O)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O	1952.1	Semi standard non polar	33892256
Galactaric 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](O[Si](C)(C)C)C(=O)O	1920.9	Semi standard non polar	33892256
Galactaric acid,3TMS,isomer #14	C[Si](C)(C)OC(=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O	1929.1	Semi standard non polar	33892256
Galactaric 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](O)C(=O)O[Si](C)(C)C	1928.1	Semi standard non polar	33892256
Galactaric acid,3TMS,isomer #16	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)C(=O)O	1916.2	Semi standard non polar	33892256
Galactaric acid,3TMS,isomer #17	C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O	1917.6	Semi standard non polar	33892256
Galactaric acid,3TMS,isomer #18	C[Si](C)(C)OC(=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)[C@@H](O)C(=O)O[Si](C)(C)C	1914.9	Semi standard non polar	33892256
Galactaric acid,3TMS,isomer #19	C[Si](C)(C)OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)C(=O)O	1917.6	Semi standard non polar	33892256
Galactaric acid,3TMS,isomer #2	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)C(=O)O	1908.5	Semi standard non polar	33892256
Galactaric acid,3TMS,isomer #20	C[Si](C)(C)OC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1914.9	Semi standard non polar	33892256
Galactaric acid,3TMS,isomer #3	C[Si](C)(C)O[C@@H]([C@H](O)C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)O	1923.0	Semi standard non polar	33892256
Galactaric acid,3TMS,isomer #4	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)C(=O)O	1908.5	Semi standard non polar	33892256
Galactaric acid,3TMS,isomer #5	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)C(=O)O	1916.2	Semi standard non polar	33892256
Galactaric acid,3TMS,isomer #6	C[Si](C)(C)O[C@H](C(=O)O)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)O	1952.1	Semi standard non polar	33892256
Galactaric acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)C(=O)O	1929.1	Semi standard non polar	33892256
Galactaric acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)O	1920.9	Semi standard non polar	33892256
Galactaric acid,3TMS,isomer #9	C[Si](C)(C)OC(=O)[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](O)C(=O)O[Si](C)(C)C	1928.1	Semi standard non polar	33892256
Galactaric acid,4TMS,isomer #1	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)C(=O)O	1955.4	Semi standard non polar	33892256
Galactaric acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)[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	1987.6	Semi standard non polar	33892256
Galactaric acid,4TMS,isomer #11	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[Si](C)(C)C)C(=O)O	1967.7	Semi standard non polar	33892256
Galactaric acid,4TMS,isomer #12	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)C(=O)O[Si](C)(C)C	1987.6	Semi standard non polar	33892256
Galactaric 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](O[Si](C)(C)C)C(=O)O	1970.9	Semi standard non polar	33892256
Galactaric acid,4TMS,isomer #14	C[Si](C)(C)OC(=O)[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	1983.6	Semi standard non polar	33892256
Galactaric acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)[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	1987.4	Semi standard non polar	33892256
Galactaric acid,4TMS,isomer #2	C[Si](C)(C)O[C@H](C(=O)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	1976.5	Semi standard non polar	33892256
Galactaric acid,4TMS,isomer #3	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[Si](C)(C)C)C(=O)O	1967.0	Semi standard non polar	33892256
Galactaric acid,4TMS,isomer #4	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[Si](C)(C)C)C(=O)O	1967.0	Semi standard non polar	33892256
Galactaric acid,4TMS,isomer #5	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)C(=O)O[Si](C)(C)C	1980.0	Semi standard non polar	33892256
Galactaric acid,4TMS,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](O)C(=O)O	1955.4	Semi standard non polar	33892256
Galactaric acid,4TMS,isomer #7	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[Si](C)(C)C)C(=O)O	1970.9	Semi standard non polar	33892256
Galactaric acid,4TMS,isomer #8	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)C(=O)O[Si](C)(C)C	1983.6	Semi standard non polar	33892256
Galactaric acid,4TMS,isomer #9	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[Si](C)(C)C)C(=O)O	1967.7	Semi standard non polar	33892256
Galactaric acid,5TMS,isomer #1	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[Si](C)(C)C)C(=O)O	1973.8	Semi standard non polar	33892256
Galactaric acid,5TMS,isomer #2	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)C(=O)O[Si](C)(C)C	1987.2	Semi standard non polar	33892256
Galactaric acid,5TMS,isomer #3	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[Si](C)(C)C)C(=O)O	1973.8	Semi standard non polar	33892256
Galactaric acid,5TMS,isomer #4	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[Si](C)(C)C)C(=O)O[Si](C)(C)C	1987.2	Semi standard non polar	33892256
Galactaric acid,5TMS,isomer #5	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[Si](C)(C)C)C(=O)O[Si](C)(C)C	1981.9	Semi standard non polar	33892256
Galactaric 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)[C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1981.9	Semi standard non polar	33892256
Galactaric acid,6TMS,isomer #1	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[Si](C)(C)C)C(=O)O[Si](C)(C)C	1997.7	Semi standard non polar	33892256
Galactaric acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]([C@@H](O)[C@H](O)C(=O)O)[C@@H](O)C(=O)O	2067.6	Semi standard non polar	33892256
Galactaric acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]([C@H](O)C(=O)O)[C@H](O)[C@@H](O)C(=O)O	2067.6	Semi standard non polar	33892256
Galactaric acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O	2120.3	Semi standard non polar	33892256
Galactaric acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O	2099.1	Semi standard non polar	33892256
Galactaric 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)C(=O)O	2120.3	Semi standard non polar	33892256
Galactaric acid,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O	2099.1	Semi standard non polar	33892256
Galactaric acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]([C@H](O)C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)O	2263.3	Semi standard non polar	33892256
Galactaric acid,2TBDMS,isomer #10	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)C(=O)O	2330.8	Semi standard non polar	33892256
Galactaric acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O	2345.5	Semi standard non polar	33892256
Galactaric acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O	2338.8	Semi standard non polar	33892256
Galactaric acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O	2338.8	Semi standard non polar	33892256
Galactaric acid,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O[Si](C)(C)C(C)(C)C	2335.4	Semi standard non polar	33892256
Galactaric 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)C(=O)O	2330.8	Semi standard non polar	33892256
Galactaric acid,2TBDMS,isomer #2	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](O)C(=O)O	2312.8	Semi standard non polar	33892256
Galactaric acid,2TBDMS,isomer #3	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)C(=O)O	2292.2	Semi standard non polar	33892256
Galactaric acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]([C@@H](O)[C@H](O)C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O	2308.7	Semi standard non polar	33892256
Galactaric acid,2TBDMS,isomer #5	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)C(=O)O	2297.1	Semi standard non polar	33892256
Galactaric acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H](C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)C(=O)O	2308.7	Semi standard non polar	33892256
Galactaric acid,2TBDMS,isomer #7	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)C(=O)O	2297.1	Semi standard non polar	33892256
Galactaric acid,2TBDMS,isomer #8	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](O)C(=O)O	2312.8	Semi standard non polar	33892256
Galactaric acid,2TBDMS,isomer #9	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)C(=O)O	2292.2	Semi standard non polar	33892256
Galactaric acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H](C(=O)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	2532.9	Semi standard non polar	33892256
Galactaric acid,3TBDMS,isomer #10	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)C(=O)O	2534.5	Semi standard non polar	33892256
Galactaric acid,3TBDMS,isomer #11	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)C(=O)O	2534.5	Semi standard non polar	33892256
Galactaric acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@H](C(=O)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	2576.9	Semi standard non polar	33892256
Galactaric 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](O[Si](C)(C)C(C)(C)C)C(=O)O	2571.6	Semi standard non polar	33892256
Galactaric acid,3TBDMS,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[Si](C)(C)C(C)(C)C)C(=O)O	2591.4	Semi standard non polar	33892256
Galactaric 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](O)C(=O)O[Si](C)(C)C(C)(C)C	2577.2	Semi standard non polar	33892256
Galactaric 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[Si](C)(C)C(C)(C)C)[C@H](O)C(=O)O	2555.6	Semi standard non polar	33892256
Galactaric acid,3TBDMS,isomer #17	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[Si](C)(C)C(C)(C)C)C(=O)O	2585.9	Semi standard non polar	33892256
Galactaric acid,3TBDMS,isomer #18	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)C(=O)O[Si](C)(C)C(C)(C)C	2579.3	Semi standard non polar	33892256
Galactaric 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)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O	2585.9	Semi standard non polar	33892256
Galactaric acid,3TBDMS,isomer #2	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)C(=O)O	2538.5	Semi standard non polar	33892256
Galactaric acid,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)[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	2579.3	Semi standard non polar	33892256
Galactaric acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]([C@H](O)C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O	2532.9	Semi standard non polar	33892256
Galactaric acid,3TBDMS,isomer #4	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)C(=O)O	2538.5	Semi standard non polar	33892256
Galactaric acid,3TBDMS,isomer #5	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)C(=O)O	2555.6	Semi standard non polar	33892256
Galactaric acid,3TBDMS,isomer #6	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](O[Si](C)(C)C(C)(C)C)C(=O)O	2576.9	Semi standard non polar	33892256
Galactaric acid,3TBDMS,isomer #7	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[Si](C)(C)C(C)(C)C)C(=O)O	2591.4	Semi standard non polar	33892256
Galactaric acid,3TBDMS,isomer #8	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[Si](C)(C)C(C)(C)C)C(=O)O	2571.6	Semi standard non polar	33892256
Galactaric acid,3TBDMS,isomer #9	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)C(=O)O[Si](C)(C)C(C)(C)C	2577.2	Semi standard non polar	33892256
Galactaric acid,4TBDMS,isomer #1	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)C(=O)O	2779.8	Semi standard non polar	33892256
Galactaric acid,4TBDMS,isomer #10	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[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2796.9	Semi standard non polar	33892256
Galactaric acid,4TBDMS,isomer #11	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[Si](C)(C)C(C)(C)C)C(=O)O	2818.8	Semi standard non polar	33892256
Galactaric acid,4TBDMS,isomer #12	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)C(=O)O[Si](C)(C)C(C)(C)C	2796.9	Semi standard non polar	33892256
Galactaric 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](O[Si](C)(C)C(C)(C)C)C(=O)O	2817.6	Semi standard non polar	33892256
Galactaric acid,4TBDMS,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[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2800.2	Semi standard non polar	33892256
Galactaric 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)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2799.4	Semi standard non polar	33892256
Galactaric acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H](C(=O)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	2798.4	Semi standard non polar	33892256
Galactaric acid,4TBDMS,isomer #3	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[Si](C)(C)C(C)(C)C)C(=O)O	2817.6	Semi standard non polar	33892256
Galactaric acid,4TBDMS,isomer #4	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[Si](C)(C)C(C)(C)C)C(=O)O	2817.6	Semi standard non polar	33892256
Galactaric acid,4TBDMS,isomer #5	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)C(=O)O[Si](C)(C)C(C)(C)C	2799.6	Semi standard non polar	33892256
Galactaric acid,4TBDMS,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](O)C(=O)O	2779.8	Semi standard non polar	33892256
Galactaric acid,4TBDMS,isomer #7	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[Si](C)(C)C(C)(C)C)C(=O)O	2817.6	Semi standard non polar	33892256
Galactaric acid,4TBDMS,isomer #8	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)C(=O)O[Si](C)(C)C(C)(C)C	2800.2	Semi standard non polar	33892256
Galactaric acid,4TBDMS,isomer #9	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[Si](C)(C)C(C)(C)C)C(=O)O	2818.8	Semi standard non polar	33892256
Galactaric acid,5TBDMS,isomer #1	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[Si](C)(C)C(C)(C)C)C(=O)O	3023.3	Semi standard non polar	33892256
Galactaric acid,5TBDMS,isomer #2	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)C(=O)O[Si](C)(C)C(C)(C)C	3006.9	Semi standard non polar	33892256
Galactaric acid,5TBDMS,isomer #3	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[Si](C)(C)C(C)(C)C)C(=O)O	3023.3	Semi standard non polar	33892256
Galactaric acid,5TBDMS,isomer #4	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[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3006.9	Semi standard non polar	33892256
Galactaric acid,5TBDMS,isomer #5	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[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3003.4	Semi standard non polar	33892256
Galactaric 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)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3003.4	Semi standard non polar	33892256
Galactaric acid,6TBDMS,isomer #1	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[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3229.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Galactaric acid GC-MS (6 TMS)	splash10-001l-0987000000-76d3c6748cb8a79adc39	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Galactaric acid GC-MS (Non-derivatized)	splash10-001l-0987000000-76d3c6748cb8a79adc39	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactaric acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-05bf-9400000000-b80ffbca6c943091f16e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactaric acid GC-MS (6 TMS) - 70eV, Positive	splash10-00b9-6011394000-83b916b3001ad13cf34d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactaric acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactaric acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactaric acid GC-MS (TBDMS_4_8) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactaric acid GC-MS (TBDMS_5_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactaric acid GC-MS (TBDMS_6_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactaric acid GC-MS ("Galactaric acid,4TBDMS,#8" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactaric acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactaric acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactaric acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactaric acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactaric acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactaric acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactaric acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactaric acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactaric acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactaric acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactaric acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactaric acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactaric acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactaric acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactaric acid GC-MS (TMS_2_9) - 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 - Galactaric acid Quattro_QQQ 10V, Negative-QTOF (Annotated)	splash10-052r-9260000000-16fac7d5f0f85285824d	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Galactaric acid Quattro_QQQ 25V, Negative-QTOF (Annotated)	splash10-0abi-9000000000-80a4d5a9910d243f2e48	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Galactaric acid Quattro_QQQ 40V, Negative-QTOF (Annotated)	splash10-0abc-9000000000-144a5e96a20e3c66ca9d	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Galactaric acid LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative-QTOF	splash10-0a4i-0190000000-53cb6532b098f7615896	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Galactaric acid LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative-QTOF	splash10-052r-9430000000-7bc8b56c9c00f7aed59f	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Galactaric acid LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative-QTOF	splash10-000i-9000000000-34bca663662f41b51683	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Galactaric acid LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative-QTOF	splash10-05fr-9000000000-c1a4fdc6f3d7d8e237aa	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Galactaric acid LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative-QTOF	splash10-05fr-9000000000-f2f36dc0c7eca0f78710	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Galactaric acid LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative-QTOF	splash10-052r-9240000000-c24ca4338feeca20c7f5	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Galactaric acid LC-ESI-QQ , negative-QTOF	splash10-0a4i-0190000000-53cb6532b098f7615896	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Galactaric acid LC-ESI-QQ , negative-QTOF	splash10-052r-9430000000-7bc8b56c9c00f7aed59f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Galactaric acid LC-ESI-QQ , negative-QTOF	splash10-000i-9000000000-34bca663662f41b51683	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Galactaric acid LC-ESI-QQ , negative-QTOF	splash10-05fr-9000000000-c1a4fdc6f3d7d8e237aa	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Galactaric acid LC-ESI-QQ , negative-QTOF	splash10-05fr-9000000000-f2f36dc0c7eca0f78710	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Galactaric acid LC-ESI-QTOF , negative-QTOF	splash10-052r-9240000000-c24ca4338feeca20c7f5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Galactaric acid 35V, Negative-QTOF	splash10-000i-9210000000-2f7e7ffe11298f785adc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Galactaric acid 10V, Negative-QTOF	splash10-052r-9330000000-afb6ef48335ee358a6c7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Galactaric acid 40V, Negative-QTOF	splash10-05fu-9000000000-fe6896a18ce47504bbf5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Galactaric acid 20V, Negative-QTOF	splash10-052r-9000000000-6c2579c066e15d190bad	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactaric acid 10V, Positive-QTOF	splash10-03dl-1940000000-66a37b8eabfbc367df77	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactaric acid 20V, Positive-QTOF	splash10-0a4r-9700000000-ae255ce964e55a9644c5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactaric acid 40V, Positive-QTOF	splash10-0a6r-9100000000-fa70d3c1751580028d65	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactaric acid 10V, Negative-QTOF	splash10-0adr-9820000000-19f2dbe53ca43b0a1195	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactaric acid 20V, Negative-QTOF	splash10-0a4r-9500000000-e0ce27927a6119cf1489	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactaric acid 40V, Negative-QTOF	splash10-0ap0-9100000000-0c338926a15f642737e1	2017-09-01	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	2012-12-04	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, 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 (predicted from logP)

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 and Quantified	0.172 +/- 0.160 uM	Adult (>18 years old)	Both	Normal	Sugimoto et al. (...	details
Saliva	Detected and Quantified	0.266 +/- 0.160 uM	Adult (>18 years old)	Female	Normal	Sugimoto et al. (...	details
Saliva	Detected and Quantified	0.312 +/- 0.202 uM	Adult (>18 years old)	Female	Normal	Sugimoto et al. (...	details
Urine	Detected and Quantified	12.522 +/- 7.499 umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Normal	Analysis of 30 no...	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
Urine	Detected and Quantified	19.066 +/- 16.587 umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Eosinophilic esophagitis	Analysis of 30 no...	details

Associated Disorders and Diseases

Disease References

Eosinophilic esophagitis
Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work). NA.

Associated OMIM IDs

610247 (Eosinophilic esophagitis)

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

Galactaric_acid

METLIN ID

5612

PubChem Compound

3037582

PDB ID

Not Available

ChEBI ID

30852

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1735431

References

Synthesis Reference

Fauvarque, Jean-Francois; Guerin, Christophe; Petit, Serge; De Regis, Baynast. Process and electrolytic cell for preparing galactaric acid. Fr. Demande (1994), 14 pp.

Material Safety Data Sheet (MSDS)

Not Available

General References

Hirayama A, Nakashima E, Sugimoto M, Akiyama S, Sato W, Maruyama S, Matsuo S, Tomita M, Yuzawa Y, Soga T: Metabolic profiling reveals new serum biomarkers for differentiating diabetic nephropathy. Anal Bioanal Chem. 2012 Dec;404(10):3101-9. doi: 10.1007/s00216-012-6412-x. Epub 2012 Sep 29. [PubMed:23052862 ]
Jana GA, Al Kharusi L, Sunkar R, Al-Yahyai R, Yaish MW: Metabolomic analysis of date palm seedlings exposed to salinity and silicon treatments. Plant Signal Behav. 2019;14(11):1663112. doi: 10.1080/15592324.2019.1663112. Epub 2019 Sep 11. [PubMed:31505987 ]
Shibutami E, Ishii R, Harada S, Kurihara A, Kuwabara K, Kato S, Iida M, Akiyama M, Sugiyama D, Hirayama A, Sato A, Amano K, Sugimoto M, Soga T, Tomita M, Takebayashi T: Charged metabolite biomarkers of food intake assessed via plasma metabolomics in a population-based observational study in Japan. PLoS One. 2021 Feb 10;16(2):e0246456. doi: 10.1371/journal.pone.0246456. eCollection 2021. [PubMed:33566801 ]

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 2B4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:: UGT2B4
Uniprot ID:: P06133
Molecular weight:: 60512.035

Enzyme Details

2. UDP-glucuronosyltransferase 1-4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:: UGT1A4
Uniprot ID:: P22310
Molecular weight:: 60024.535

Enzyme Details

3. UDP-glucuronosyltransferase 2B7

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:: UGT2B7
Uniprot ID:: P16662
Molecular weight:: 60720.15

Enzyme Details

4. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Enzyme Details

5. UDP-glucuronosyltransferase 1-9

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A9
Uniprot ID:: O60656
Molecular weight:: 59940.495

Enzyme Details

6. UDP-glucuronosyltransferase 1-6

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A6
Uniprot ID:: P19224
Molecular weight:: 60750.215

Showing metabocard for Galactaric acid (HMDB0000639)

MOL for HMDB0000639 (Galactaric acid)

3D MOL for HMDB0000639 (Galactaric acid)

3D SDF for HMDB0000639 (Galactaric acid)

3D-SDF for HMDB0000639 (Galactaric acid)

PDB for HMDB0000639 (Galactaric acid)

3D PDB for HMDB0000639 (Galactaric acid)

SMILES for HMDB0000639 (Galactaric acid)

INCHI for HMDB0000639 (Galactaric acid)

Structure for HMDB0000639 (Galactaric acid)

3D Structure for HMDB0000639 (Galactaric acid)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes