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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2009-03-03 10:20:07 UTC

Update Date

2021-09-14 15:44:12 UTC

HMDB ID

HMDB0011732

Secondary Accession Numbers

HMDB11732

Metabolite Identification

Common Name

2-Keto-L-gluconate

Description

2-Keto-L-gluconate, also known as 2-dehydro-L-idonate or 2-ketoidonate, belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group. 2-Keto-L-gluconate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 2-keto-L-gluconate a potential biomarker for the consumption of these foods. 2-Keto-L-gluconate is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on 2-Keto-L-gluconate.

Structure

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

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      30.343 -25.371   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.343 -26.911   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.009 -27.681   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.676 -26.911   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.342 -27.681   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.342 -29.221   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      29.009 -24.601   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      31.677 -27.681   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      29.009 -29.221   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      27.676 -25.371   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      25.008 -26.911   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      25.008 -29.991   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      27.676 -29.991   0.000  0.00  0.00           O+0
CONECT    1    7    2                                                       
CONECT    2    1    8    3                                                  
CONECT    3    2    9    4                                                  
CONECT    4    3   10    5                                                  
CONECT    5    4   11    6                                                  
CONECT    6    5   12   13                                                  
CONECT    7    1                                                            
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    6                                                            
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
2-Keto-L-gluconic acid	Generator
2-Dehydro-D-gluconate	HMDB
2-Dehydro-L-idonate	HMDB
2-Keto-D-gluconate	HMDB
2-Keto-L-gulonate	HMDB
2-Ketoidonate	HMDB
2-Oxogluconic acid	HMDB
L-Ketoidonate	HMDB
L-Ketoidonic acid	HMDB
L-Sorbosonate	HMDB
L-Sorbosonic acid	HMDB
Provitamin C	HMDB
Provitamin C, monosodium salt	HMDB
2-Keto-L-gulonic acid	HMDB
Provitamin C, (L-xylo)-isomer	HMDB
2-Dehydro-L-gluconate	Generator

Chemical Formula

C₆H₁₀O₇

Average Molecular Weight

194.1394

Monoisotopic Molecular Weight

194.042652674

IUPAC Name

3,4,5,6-tetrahydroxy-2-oxohexanoic acid

Traditional Name

2-keto-D-gluconic acid

CAS Registry Number

91548-32-2

SMILES

OCC(O)C(O)C(O)C(=O)C(O)=O

InChI Identifier

InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)

InChI Key

VBUYCZFBVCCYFD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Sugar acids and derivatives

Alternative Parents

Substituents

Hexose monosaccharide
Medium-chain keto acid
Beta-hydroxy acid
Sugar acid
Acyloin
Alpha-keto acid
Beta-hydroxy ketone
Hydroxy acid
Keto acid
Monosaccharide
Alpha-hydroxy ketone
Ketone
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Primary alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	101 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-2.5	ChemAxon
logS	-0.28	ALOGPS
pKa (Strongest Acidic)	2.67	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	37.65 m³·mol⁻¹	ChemAxon
Polarizability	16.3 Å³	ChemAxon
Number of Rings	0	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
DarkChem	[M+H]+	143.457	31661259
DarkChem	[M-H]-	137.468	31661259
DeepCCS	[M+H]+	137.013	30932474
DeepCCS	[M-H]-	133.186	30932474
DeepCCS	[M-2H]-	170.467	30932474
DeepCCS	[M+Na]+	146.006	30932474
AllCCS	[M+H]+	142.5	32859911
AllCCS	[M+H-H2O]+	138.7	32859911
AllCCS	[M+NH4]+	146.0	32859911
AllCCS	[M+Na]+	147.0	32859911
AllCCS	[M-H]-	133.0	32859911
AllCCS	[M+Na-2H]-	134.1	32859911
AllCCS	[M+HCOO]-	135.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Keto-L-gluconate	OCC(O)C(O)C(O)C(=O)C(O)=O	3226.4	Standard polar	33892256
2-Keto-L-gluconate	OCC(O)C(O)C(O)C(=O)C(O)=O	1871.1	Standard non polar	33892256
2-Keto-L-gluconate	OCC(O)C(O)C(O)C(=O)C(O)=O	1642.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Keto-L-gluconate,1TMS,isomer #1	C[Si](C)(C)OCC(O)C(O)C(O)C(=O)C(=O)O	1813.6	Semi standard non polar	33892256
2-Keto-L-gluconate,1TMS,isomer #2	C[Si](C)(C)OC(CO)C(O)C(O)C(=O)C(=O)O	1822.6	Semi standard non polar	33892256
2-Keto-L-gluconate,1TMS,isomer #3	C[Si](C)(C)OC(C(O)CO)C(O)C(=O)C(=O)O	1788.6	Semi standard non polar	33892256
2-Keto-L-gluconate,1TMS,isomer #4	C[Si](C)(C)OC(C(=O)C(=O)O)C(O)C(O)CO	1821.8	Semi standard non polar	33892256
2-Keto-L-gluconate,1TMS,isomer #5	C[Si](C)(C)OC(=O)C(=O)C(O)C(O)C(O)CO	1809.7	Semi standard non polar	33892256
2-Keto-L-gluconate,1TMS,isomer #6	C[Si](C)(C)OC(C(=O)O)=C(O)C(O)C(O)CO	1804.9	Semi standard non polar	33892256
2-Keto-L-gluconate,2TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C(=O)C(=O)O	1890.9	Semi standard non polar	33892256
2-Keto-L-gluconate,2TMS,isomer #10	C[Si](C)(C)OC(C(=O)C(=O)O)C(O[Si](C)(C)C)C(O)CO	1849.2	Semi standard non polar	33892256
2-Keto-L-gluconate,2TMS,isomer #11	C[Si](C)(C)OC(=O)C(=O)C(O)C(O[Si](C)(C)C)C(O)CO	1834.4	Semi standard non polar	33892256
2-Keto-L-gluconate,2TMS,isomer #12	C[Si](C)(C)OC(C(=O)O)=C(O)C(O[Si](C)(C)C)C(O)CO	1875.3	Semi standard non polar	33892256
2-Keto-L-gluconate,2TMS,isomer #13	C[Si](C)(C)OC(=O)C(=O)C(O[Si](C)(C)C)C(O)C(O)CO	1861.4	Semi standard non polar	33892256
2-Keto-L-gluconate,2TMS,isomer #14	C[Si](C)(C)OC(C(=O)O)=C(O[Si](C)(C)C)C(O)C(O)CO	1872.3	Semi standard non polar	33892256
2-Keto-L-gluconate,2TMS,isomer #15	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)=C(O)C(O)C(O)CO	1856.1	Semi standard non polar	33892256
2-Keto-L-gluconate,2TMS,isomer #2	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C(=O)C(=O)O	1897.0	Semi standard non polar	33892256
2-Keto-L-gluconate,2TMS,isomer #3	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C(=O)C(=O)O	1894.3	Semi standard non polar	33892256
2-Keto-L-gluconate,2TMS,isomer #4	C[Si](C)(C)OCC(O)C(O)C(O)C(=O)C(=O)O[Si](C)(C)C	1849.5	Semi standard non polar	33892256
2-Keto-L-gluconate,2TMS,isomer #5	C[Si](C)(C)OCC(O)C(O)C(O)=C(O[Si](C)(C)C)C(=O)O	1872.0	Semi standard non polar	33892256
2-Keto-L-gluconate,2TMS,isomer #6	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O)C(=O)C(=O)O	1879.7	Semi standard non polar	33892256
2-Keto-L-gluconate,2TMS,isomer #7	C[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C)C(=O)C(=O)O	1885.2	Semi standard non polar	33892256
2-Keto-L-gluconate,2TMS,isomer #8	C[Si](C)(C)OC(=O)C(=O)C(O)C(O)C(CO)O[Si](C)(C)C	1849.6	Semi standard non polar	33892256
2-Keto-L-gluconate,2TMS,isomer #9	C[Si](C)(C)OC(C(=O)O)=C(O)C(O)C(CO)O[Si](C)(C)C	1873.4	Semi standard non polar	33892256
2-Keto-L-gluconate,3TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)C(=O)O	1932.1	Semi standard non polar	33892256
2-Keto-L-gluconate,3TMS,isomer #10	C[Si](C)(C)OCC(O)C(O)C(O)=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1883.6	Semi standard non polar	33892256
2-Keto-L-gluconate,3TMS,isomer #11	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)C(=O)O	1935.5	Semi standard non polar	33892256
2-Keto-L-gluconate,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(=O)C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	1894.3	Semi standard non polar	33892256
2-Keto-L-gluconate,3TMS,isomer #13	C[Si](C)(C)OC(C(=O)O)=C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	1954.7	Semi standard non polar	33892256
2-Keto-L-gluconate,3TMS,isomer #14	C[Si](C)(C)OC(=O)C(=O)C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C	1908.5	Semi standard non polar	33892256
2-Keto-L-gluconate,3TMS,isomer #15	C[Si](C)(C)OC(C(=O)O)=C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C	1958.2	Semi standard non polar	33892256
2-Keto-L-gluconate,3TMS,isomer #16	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)=C(O)C(O)C(CO)O[Si](C)(C)C	1887.7	Semi standard non polar	33892256
2-Keto-L-gluconate,3TMS,isomer #17	C[Si](C)(C)OC(=O)C(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	1843.3	Semi standard non polar	33892256
2-Keto-L-gluconate,3TMS,isomer #18	C[Si](C)(C)OC(C(=O)O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	1932.6	Semi standard non polar	33892256
2-Keto-L-gluconate,3TMS,isomer #19	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)C(O)CO	1873.4	Semi standard non polar	33892256
2-Keto-L-gluconate,3TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(=O)C(=O)O	1946.9	Semi standard non polar	33892256
2-Keto-L-gluconate,3TMS,isomer #20	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)C(O)CO	1877.2	Semi standard non polar	33892256
2-Keto-L-gluconate,3TMS,isomer #3	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C(=O)C(=O)O[Si](C)(C)C	1893.6	Semi standard non polar	33892256
2-Keto-L-gluconate,3TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)=C(O[Si](C)(C)C)C(=O)O	1937.0	Semi standard non polar	33892256
2-Keto-L-gluconate,3TMS,isomer #5	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)C(=O)O	1938.0	Semi standard non polar	33892256
2-Keto-L-gluconate,3TMS,isomer #6	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C(=O)C(=O)O[Si](C)(C)C	1920.7	Semi standard non polar	33892256
2-Keto-L-gluconate,3TMS,isomer #7	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(=O)O	1967.3	Semi standard non polar	33892256
2-Keto-L-gluconate,3TMS,isomer #8	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C(=O)C(=O)O[Si](C)(C)C	1907.6	Semi standard non polar	33892256
2-Keto-L-gluconate,3TMS,isomer #9	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)O	1947.2	Semi standard non polar	33892256
2-Keto-L-gluconate,4TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)C(=O)O	1940.9	Semi standard non polar	33892256
2-Keto-L-gluconate,4TMS,isomer #10	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1917.4	Semi standard non polar	33892256
2-Keto-L-gluconate,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	1892.4	Semi standard non polar	33892256
2-Keto-L-gluconate,4TMS,isomer #12	C[Si](C)(C)OC(C(=O)O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	1972.6	Semi standard non polar	33892256
2-Keto-L-gluconate,4TMS,isomer #13	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	1932.7	Semi standard non polar	33892256
2-Keto-L-gluconate,4TMS,isomer #14	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C	1930.3	Semi standard non polar	33892256
2-Keto-L-gluconate,4TMS,isomer #15	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	1914.0	Semi standard non polar	33892256
2-Keto-L-gluconate,4TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)C(=O)O[Si](C)(C)C	1900.6	Semi standard non polar	33892256
2-Keto-L-gluconate,4TMS,isomer #3	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(=O)O	1992.7	Semi standard non polar	33892256
2-Keto-L-gluconate,4TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(=O)C(=O)O[Si](C)(C)C	1930.3	Semi standard non polar	33892256
2-Keto-L-gluconate,4TMS,isomer #5	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)O	1972.9	Semi standard non polar	33892256
2-Keto-L-gluconate,4TMS,isomer #6	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1936.8	Semi standard non polar	33892256
2-Keto-L-gluconate,4TMS,isomer #7	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)C(=O)O[Si](C)(C)C	1899.6	Semi standard non polar	33892256
2-Keto-L-gluconate,4TMS,isomer #8	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)O	1986.1	Semi standard non polar	33892256
2-Keto-L-gluconate,4TMS,isomer #9	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1940.2	Semi standard non polar	33892256
2-Keto-L-gluconate,5TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)C(=O)O[Si](C)(C)C	1867.8	Semi standard non polar	33892256
2-Keto-L-gluconate,5TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)O	1978.5	Semi standard non polar	33892256
2-Keto-L-gluconate,5TMS,isomer #3	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1942.3	Semi standard non polar	33892256
2-Keto-L-gluconate,5TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1920.0	Semi standard non polar	33892256
2-Keto-L-gluconate,5TMS,isomer #5	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1923.0	Semi standard non polar	33892256
2-Keto-L-gluconate,5TMS,isomer #6	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	1921.2	Semi standard non polar	33892256
2-Keto-L-gluconate,6TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1922.0	Semi standard non polar	33892256
2-Keto-L-gluconate,6TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2033.1	Standard non polar	33892256
2-Keto-L-gluconate,6TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1992.1	Standard polar	33892256
2-Keto-L-gluconate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C(=O)C(=O)O	2093.9	Semi standard non polar	33892256
2-Keto-L-gluconate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O)C(=O)C(=O)O	2096.2	Semi standard non polar	33892256
2-Keto-L-gluconate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(C(O)CO)C(O)C(=O)C(=O)O	2055.6	Semi standard non polar	33892256
2-Keto-L-gluconate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(C(=O)C(=O)O)C(O)C(O)CO	2068.1	Semi standard non polar	33892256
2-Keto-L-gluconate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(=O)C(O)C(O)C(O)CO	2052.7	Semi standard non polar	33892256
2-Keto-L-gluconate,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(C(=O)O)=C(O)C(O)C(O)CO	2109.2	Semi standard non polar	33892256
2-Keto-L-gluconate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(=O)C(=O)O	2382.6	Semi standard non polar	33892256
2-Keto-L-gluconate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(C(=O)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2302.7	Semi standard non polar	33892256
2-Keto-L-gluconate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2287.3	Semi standard non polar	33892256
2-Keto-L-gluconate,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(C(=O)O)=C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2364.1	Semi standard non polar	33892256
2-Keto-L-gluconate,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2292.5	Semi standard non polar	33892256
2-Keto-L-gluconate,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(C(=O)O)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2348.7	Semi standard non polar	33892256
2-Keto-L-gluconate,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)C(O)CO	2356.6	Semi standard non polar	33892256
2-Keto-L-gluconate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)C(=O)O	2374.3	Semi standard non polar	33892256
2-Keto-L-gluconate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)O	2369.7	Semi standard non polar	33892256
2-Keto-L-gluconate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C(=O)C(=O)O[Si](C)(C)C(C)(C)C	2311.6	Semi standard non polar	33892256
2-Keto-L-gluconate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(=O)O	2364.2	Semi standard non polar	33892256
2-Keto-L-gluconate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)C(=O)O	2359.9	Semi standard non polar	33892256
2-Keto-L-gluconate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)O	2373.5	Semi standard non polar	33892256
2-Keto-L-gluconate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(=O)C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2326.8	Semi standard non polar	33892256
2-Keto-L-gluconate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(C(=O)O)=C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2387.2	Semi standard non polar	33892256
2-Keto-L-gluconate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)C(=O)O	2572.3	Semi standard non polar	33892256
2-Keto-L-gluconate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2554.2	Semi standard non polar	33892256
2-Keto-L-gluconate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)O	2558.7	Semi standard non polar	33892256
2-Keto-L-gluconate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2537.5	Semi standard non polar	33892256
2-Keto-L-gluconate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(C(=O)O)=C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2593.9	Semi standard non polar	33892256
2-Keto-L-gluconate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2540.0	Semi standard non polar	33892256
2-Keto-L-gluconate,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(C(=O)O)=C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2613.3	Semi standard non polar	33892256
2-Keto-L-gluconate,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2577.3	Semi standard non polar	33892256
2-Keto-L-gluconate,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2489.8	Semi standard non polar	33892256
2-Keto-L-gluconate,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(C(=O)O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2579.8	Semi standard non polar	33892256
2-Keto-L-gluconate,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2549.4	Semi standard non polar	33892256
2-Keto-L-gluconate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)O	2591.0	Semi standard non polar	33892256
2-Keto-L-gluconate,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2539.7	Semi standard non polar	33892256
2-Keto-L-gluconate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(=O)C(=O)O[Si](C)(C)C(C)(C)C	2553.7	Semi standard non polar	33892256
2-Keto-L-gluconate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(=O)O	2598.1	Semi standard non polar	33892256
2-Keto-L-gluconate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)O	2559.1	Semi standard non polar	33892256
2-Keto-L-gluconate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)C(=O)O[Si](C)(C)C(C)(C)C	2550.3	Semi standard non polar	33892256
2-Keto-L-gluconate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)=C(O[Si](C)(C)C(C)(C)C)C(=O)O	2609.4	Semi standard non polar	33892256
2-Keto-L-gluconate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)O[Si](C)(C)C(C)(C)C	2540.4	Semi standard non polar	33892256
2-Keto-L-gluconate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)O	2605.7	Semi standard non polar	33892256
2-Keto-L-gluconate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)O	2782.4	Semi standard non polar	33892256
2-Keto-L-gluconate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2794.2	Semi standard non polar	33892256
2-Keto-L-gluconate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2744.4	Semi standard non polar	33892256
2-Keto-L-gluconate,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(C(=O)O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2819.0	Semi standard non polar	33892256
2-Keto-L-gluconate,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2789.9	Semi standard non polar	33892256
2-Keto-L-gluconate,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2778.1	Semi standard non polar	33892256
2-Keto-L-gluconate,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2749.4	Semi standard non polar	33892256
2-Keto-L-gluconate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)C(=O)O[Si](C)(C)C(C)(C)C	2770.4	Semi standard non polar	33892256
2-Keto-L-gluconate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)=C(O[Si](C)(C)C(C)(C)C)C(=O)O	2830.5	Semi standard non polar	33892256
2-Keto-L-gluconate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)O[Si](C)(C)C(C)(C)C	2788.5	Semi standard non polar	33892256
2-Keto-L-gluconate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)O	2841.6	Semi standard non polar	33892256
2-Keto-L-gluconate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2807.7	Semi standard non polar	33892256
2-Keto-L-gluconate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)O[Si](C)(C)C(C)(C)C	2761.3	Semi standard non polar	33892256
2-Keto-L-gluconate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)O	2835.5	Semi standard non polar	33892256
2-Keto-L-gluconate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2804.3	Semi standard non polar	33892256
2-Keto-L-gluconate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)O[Si](C)(C)C(C)(C)C	2965.5	Semi standard non polar	33892256
2-Keto-L-gluconate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)O	3034.2	Semi standard non polar	33892256
2-Keto-L-gluconate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2982.3	Semi standard non polar	33892256
2-Keto-L-gluconate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2980.6	Semi standard non polar	33892256
2-Keto-L-gluconate,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2981.8	Semi standard non polar	33892256
2-Keto-L-gluconate,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2951.9	Semi standard non polar	33892256
2-Keto-L-gluconate,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3165.0	Semi standard non polar	33892256
2-Keto-L-gluconate,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3043.1	Standard non polar	33892256
2-Keto-L-gluconate,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2678.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Keto-L-gluconate GC-MS (Non-derivatized) - 70eV, Positive	splash10-08gi-9200000000-d157f971c8f1543d621c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Keto-L-gluconate GC-MS (5 TMS) - 70eV, Positive	splash10-05p9-5222950000-e80e85a3bc529ccd75c1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Keto-L-gluconate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Keto-L-gluconate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Keto-L-gluconate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Keto-L-gluconate 10V, Positive-QTOF	splash10-004j-1900000000-5e45f45bce1558c453d6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Keto-L-gluconate 20V, Positive-QTOF	splash10-0ik9-9600000000-7f86fd4b1eb78a371954	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Keto-L-gluconate 40V, Positive-QTOF	splash10-0bt9-9100000000-79a8dc902fc1ec97f027	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Keto-L-gluconate 10V, Negative-QTOF	splash10-0feu-8900000000-3c35c8dfcb45f0376fc8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Keto-L-gluconate 20V, Negative-QTOF	splash10-0pbi-9400000000-41db23140c375b3aa0a5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Keto-L-gluconate 40V, Negative-QTOF	splash10-0a4r-9100000000-cec85f104bcd3341f5e5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Keto-L-gluconate 10V, Negative-QTOF	splash10-00e9-9600000000-38a569c25bb4c854408f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Keto-L-gluconate 20V, Negative-QTOF	splash10-0a4i-9100000000-7e7f7b55d2df9ddfb991	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Keto-L-gluconate 40V, Negative-QTOF	splash10-0ab9-9000000000-d50df044541f569e4776	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Keto-L-gluconate 10V, Positive-QTOF	splash10-00dl-9800000000-b7c5e209a4cceb7f6fcd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Keto-L-gluconate 20V, Positive-QTOF	splash10-0r6u-9200000000-89d224c3ada55221e402	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Keto-L-gluconate 40V, Positive-QTOF	splash10-08fr-9000000000-ad7b84a4ea9ef09d3f08	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Infant (0-1 year old)	Both	Normal	22411374	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

FDB028412

KNApSAcK ID

Not Available

Chemspider ID

KEGG Compound ID

C03342

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

PDB ID

Not Available

ChEBI ID

88378

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 2-Keto-L-gluconate (HMDB0011732)

MOL for HMDB0011732 (2-Keto-L-gluconate)

3D MOL for HMDB0011732 (2-Keto-L-gluconate)

3D SDF for HMDB0011732 (2-Keto-L-gluconate)

3D-SDF for HMDB0011732 (2-Keto-L-gluconate)

PDB for HMDB0011732 (2-Keto-L-gluconate)

3D PDB for HMDB0011732 (2-Keto-L-gluconate)

SMILES for HMDB0011732 (2-Keto-L-gluconate)

INCHI for HMDB0011732 (2-Keto-L-gluconate)

Structure for HMDB0011732 (2-Keto-L-gluconate)

3D Structure for HMDB0011732 (2-Keto-L-gluconate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra