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

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2009-03-03 10:20:07 UTC
Update Date2021-09-14 15:44:12 UTC
HMDB IDHMDB0011732
Secondary Accession Numbers
  • HMDB11732
Metabolite Identification
Common Name2-Keto-L-gluconate
Description2-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
Data?1582752945
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

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


  Mrv0541 02241201522D          

 13 12  0  0  0  0            999 V2000
   16.2552  -13.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2552  -14.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5407  -14.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8262  -14.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1117  -14.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1117  -15.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5407  -13.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9696  -14.8293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5407  -15.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8262  -13.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3972  -14.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3972  -16.0668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8262  -16.0668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  2  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5 11  2  0  0  0  0
  5  6  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
M  END
Download

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

HMDB0011732
     RDKit          3D
2-Keto-L-gluconate
 23 22  0  0  0  0  0  0  0  0999 V2000
   -3.0161   -0.4292    1.8622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685    0.3537    0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2941    1.1292    0.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387    0.3849   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315    1.1801   -1.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9399   -0.4849   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281   -1.2376    1.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266    0.3566   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676    1.2015    1.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5582   -0.5241    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408   -1.3788   -1.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576    0.4216    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9562   -0.2417    0.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4338    1.9598    0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413   -1.1998   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456   -2.0735    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076    0.9966   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291    0.6605    1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172   -1.0718    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987   -2.2962   -0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460    1.0586   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.0500    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5795    0.1843   -0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  3 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
 12 22  1  0
 13 23  1  0
M  END
Download

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


  Mrv0541 02241201522D          

 13 12  0  0  0  0            999 V2000
   16.2552  -13.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2552  -14.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5407  -14.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8262  -14.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1117  -14.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1117  -15.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5407  -13.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9696  -14.8293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5407  -15.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8262  -13.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3972  -14.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3972  -16.0668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8262  -16.0668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  2  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5 11  2  0  0  0  0
  5  6  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011732

> <DATABASE_NAME>
hmdb

> <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

> <FORMULA>
C6H10O7

> <MOLECULAR_WEIGHT>
194.1394

> <EXACT_MASS>
194.042652674

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
16.301498108280345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,6-tetrahydroxy-2-oxohexanoic acid

> <ALOGPS_LOGP>
-2.41

> <JCHEM_LOGP>
-2.4901897010000003

> <ALOGPS_LOGS>
-0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.707347147009507

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.674777431403159

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974510717467533

> <JCHEM_POLAR_SURFACE_AREA>
135.29000000000002

> <JCHEM_REFRACTIVITY>
37.6545

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-keto-D-gluconic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

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

HMDB0011732
     RDKit          3D
2-Keto-L-gluconate
 23 22  0  0  0  0  0  0  0  0999 V2000
   -3.0161   -0.4292    1.8622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685    0.3537    0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2941    1.1292    0.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387    0.3849   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315    1.1801   -1.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9399   -0.4849   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281   -1.2376    1.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266    0.3566   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676    1.2015    1.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5582   -0.5241    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408   -1.3788   -1.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576    0.4216    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9562   -0.2417    0.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4338    1.9598    0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413   -1.1998   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456   -2.0735    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076    0.9966   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291    0.6605    1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172   -1.0718    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987   -2.2962   -0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460    1.0586   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    1.0500    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5795    0.1843   -0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  3 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
 12 22  1  0
 13 23  1  0
M  END
Download

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

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

COMPND    HMDB0011732
HETATM    1  O1  UNL     1      -3.016  -0.429   1.862  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.169   0.354   0.885  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.294   1.129   0.861  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.139   0.385  -0.156  1.00  0.00           C  
HETATM    5  O3  UNL     1      -2.331   1.180  -1.112  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.940  -0.485  -0.066  1.00  0.00           C  
HETATM    7  O4  UNL     1      -1.028  -1.238   1.102  1.00  0.00           O  
HETATM    8  C4  UNL     1       0.327   0.357  -0.041  1.00  0.00           C  
HETATM    9  O5  UNL     1       0.268   1.201   1.066  1.00  0.00           O  
HETATM   10  C5  UNL     1       1.558  -0.524   0.031  1.00  0.00           C  
HETATM   11  O6  UNL     1       1.641  -1.379  -1.064  1.00  0.00           O  
HETATM   12  C6  UNL     1       2.758   0.422   0.032  1.00  0.00           C  
HETATM   13  O7  UNL     1       3.956  -0.242   0.107  1.00  0.00           O  
HETATM   14  H1  UNL     1      -4.434   1.960   0.300  1.00  0.00           H  
HETATM   15  H2  UNL     1      -0.941  -1.200  -0.906  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.546  -2.073   0.976  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.308   0.997  -0.941  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.229   0.661   1.869  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.517  -1.072   0.986  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.399  -2.296  -0.747  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.646   1.059  -0.871  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.653   1.050   0.953  1.00  0.00           H  
HETATM   23  H10 UNL     1       4.579   0.184  -0.563  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   14
CONECT    4    5    5    6
CONECT    6    7    8   15
CONECT    7   16
CONECT    8    9   10   17
CONECT    9   18
CONECT   10   11   12   19
CONECT   11   20
CONECT   12   13   21   22
CONECT   13   23
END
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SMILES for HMDB0011732 (2-Keto-L-gluconate)

OCC(O)C(O)C(O)C(=O)C(O)=O
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INCHI for HMDB0011732 (2-Keto-L-gluconate)

InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Keto-L-gluconic acidGenerator
2-Dehydro-D-gluconateHMDB
2-Dehydro-L-idonateHMDB
2-Keto-D-gluconateHMDB
2-Keto-L-gulonateHMDB
2-KetoidonateHMDB
2-Oxogluconic acidHMDB
L-KetoidonateHMDB
L-Ketoidonic acidHMDB
L-SorbosonateHMDB
L-Sorbosonic acidHMDB
Provitamin CHMDB
Provitamin C, monosodium saltHMDB
2-Keto-L-gulonic acidHMDB
Provitamin C, (L-xylo)-isomerHMDB
2-Dehydro-L-gluconateGenerator
Chemical FormulaC6H10O7
Average Molecular Weight194.1394
Monoisotopic Molecular Weight194.042652674
IUPAC Name3,4,5,6-tetrahydroxy-2-oxohexanoic acid
Traditional Name2-keto-D-gluconic acid
CAS Registry Number91548-32-2
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 KeyVBUYCZFBVCCYFD-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentSugar 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility101 g/LALOGPS
logP-2.4ALOGPS
logP-2.5ChemAxon
logS-0.28ALOGPS
pKa (Strongest Acidic)2.67ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area135.29 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity37.65 m³·mol⁻¹ChemAxon
Polarizability16.3 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.45731661259
DarkChem[M-H]-137.46831661259
DeepCCS[M+H]+137.01330932474
DeepCCS[M-H]-133.18630932474
DeepCCS[M-2H]-170.46730932474
DeepCCS[M+Na]+146.00630932474
AllCCS[M+H]+142.532859911
AllCCS[M+H-H2O]+138.732859911
AllCCS[M+NH4]+146.032859911
AllCCS[M+Na]+147.032859911
AllCCS[M-H]-133.032859911
AllCCS[M+Na-2H]-134.132859911
AllCCS[M+HCOO]-135.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Keto-L-gluconateOCC(O)C(O)C(O)C(=O)C(O)=O3226.4Standard polar33892256
2-Keto-L-gluconateOCC(O)C(O)C(O)C(=O)C(O)=O1871.1Standard non polar33892256
2-Keto-L-gluconateOCC(O)C(O)C(O)C(=O)C(O)=O1642.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Keto-L-gluconate,1TMS,isomer #1C[Si](C)(C)OCC(O)C(O)C(O)C(=O)C(=O)O1813.6Semi standard non polar33892256
2-Keto-L-gluconate,1TMS,isomer #2C[Si](C)(C)OC(CO)C(O)C(O)C(=O)C(=O)O1822.6Semi standard non polar33892256
2-Keto-L-gluconate,1TMS,isomer #3C[Si](C)(C)OC(C(O)CO)C(O)C(=O)C(=O)O1788.6Semi standard non polar33892256
2-Keto-L-gluconate,1TMS,isomer #4C[Si](C)(C)OC(C(=O)C(=O)O)C(O)C(O)CO1821.8Semi standard non polar33892256
2-Keto-L-gluconate,1TMS,isomer #5C[Si](C)(C)OC(=O)C(=O)C(O)C(O)C(O)CO1809.7Semi standard non polar33892256
2-Keto-L-gluconate,1TMS,isomer #6C[Si](C)(C)OC(C(=O)O)=C(O)C(O)C(O)CO1804.9Semi standard non polar33892256
2-Keto-L-gluconate,2TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C(=O)C(=O)O1890.9Semi standard non polar33892256
2-Keto-L-gluconate,2TMS,isomer #10C[Si](C)(C)OC(C(=O)C(=O)O)C(O[Si](C)(C)C)C(O)CO1849.2Semi standard non polar33892256
2-Keto-L-gluconate,2TMS,isomer #11C[Si](C)(C)OC(=O)C(=O)C(O)C(O[Si](C)(C)C)C(O)CO1834.4Semi standard non polar33892256
2-Keto-L-gluconate,2TMS,isomer #12C[Si](C)(C)OC(C(=O)O)=C(O)C(O[Si](C)(C)C)C(O)CO1875.3Semi standard non polar33892256
2-Keto-L-gluconate,2TMS,isomer #13C[Si](C)(C)OC(=O)C(=O)C(O[Si](C)(C)C)C(O)C(O)CO1861.4Semi standard non polar33892256
2-Keto-L-gluconate,2TMS,isomer #14C[Si](C)(C)OC(C(=O)O)=C(O[Si](C)(C)C)C(O)C(O)CO1872.3Semi standard non polar33892256
2-Keto-L-gluconate,2TMS,isomer #15C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)=C(O)C(O)C(O)CO1856.1Semi standard non polar33892256
2-Keto-L-gluconate,2TMS,isomer #2C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C(=O)C(=O)O1897.0Semi standard non polar33892256
2-Keto-L-gluconate,2TMS,isomer #3C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C(=O)C(=O)O1894.3Semi standard non polar33892256
2-Keto-L-gluconate,2TMS,isomer #4C[Si](C)(C)OCC(O)C(O)C(O)C(=O)C(=O)O[Si](C)(C)C1849.5Semi standard non polar33892256
2-Keto-L-gluconate,2TMS,isomer #5C[Si](C)(C)OCC(O)C(O)C(O)=C(O[Si](C)(C)C)C(=O)O1872.0Semi standard non polar33892256
2-Keto-L-gluconate,2TMS,isomer #6C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O)C(=O)C(=O)O1879.7Semi standard non polar33892256
2-Keto-L-gluconate,2TMS,isomer #7C[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C)C(=O)C(=O)O1885.2Semi standard non polar33892256
2-Keto-L-gluconate,2TMS,isomer #8C[Si](C)(C)OC(=O)C(=O)C(O)C(O)C(CO)O[Si](C)(C)C1849.6Semi standard non polar33892256
2-Keto-L-gluconate,2TMS,isomer #9C[Si](C)(C)OC(C(=O)O)=C(O)C(O)C(CO)O[Si](C)(C)C1873.4Semi standard non polar33892256
2-Keto-L-gluconate,3TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(=O)C(=O)O1932.1Semi standard non polar33892256
2-Keto-L-gluconate,3TMS,isomer #10C[Si](C)(C)OCC(O)C(O)C(O)=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1883.6Semi standard non polar33892256
2-Keto-L-gluconate,3TMS,isomer #11C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)C(=O)O1935.5Semi standard non polar33892256
2-Keto-L-gluconate,3TMS,isomer #12C[Si](C)(C)OC(=O)C(=O)C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C1894.3Semi standard non polar33892256
2-Keto-L-gluconate,3TMS,isomer #13C[Si](C)(C)OC(C(=O)O)=C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C1954.7Semi standard non polar33892256
2-Keto-L-gluconate,3TMS,isomer #14C[Si](C)(C)OC(=O)C(=O)C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C1908.5Semi standard non polar33892256
2-Keto-L-gluconate,3TMS,isomer #15C[Si](C)(C)OC(C(=O)O)=C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C1958.2Semi standard non polar33892256
2-Keto-L-gluconate,3TMS,isomer #16C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)=C(O)C(O)C(CO)O[Si](C)(C)C1887.7Semi standard non polar33892256
2-Keto-L-gluconate,3TMS,isomer #17C[Si](C)(C)OC(=O)C(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO1843.3Semi standard non polar33892256
2-Keto-L-gluconate,3TMS,isomer #18C[Si](C)(C)OC(C(=O)O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO1932.6Semi standard non polar33892256
2-Keto-L-gluconate,3TMS,isomer #19C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)C(O)CO1873.4Semi standard non polar33892256
2-Keto-L-gluconate,3TMS,isomer #2C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(=O)C(=O)O1946.9Semi standard non polar33892256
2-Keto-L-gluconate,3TMS,isomer #20C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)C(O)CO1877.2Semi standard non polar33892256
2-Keto-L-gluconate,3TMS,isomer #3C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C(=O)C(=O)O[Si](C)(C)C1893.6Semi standard non polar33892256
2-Keto-L-gluconate,3TMS,isomer #4C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)=C(O[Si](C)(C)C)C(=O)O1937.0Semi standard non polar33892256
2-Keto-L-gluconate,3TMS,isomer #5C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)C(=O)O1938.0Semi standard non polar33892256
2-Keto-L-gluconate,3TMS,isomer #6C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C(=O)C(=O)O[Si](C)(C)C1920.7Semi standard non polar33892256
2-Keto-L-gluconate,3TMS,isomer #7C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(=O)O1967.3Semi standard non polar33892256
2-Keto-L-gluconate,3TMS,isomer #8C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C(=O)C(=O)O[Si](C)(C)C1907.6Semi standard non polar33892256
2-Keto-L-gluconate,3TMS,isomer #9C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)O1947.2Semi standard non polar33892256
2-Keto-L-gluconate,4TMS,isomer #1C[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)O1940.9Semi standard non polar33892256
2-Keto-L-gluconate,4TMS,isomer #10C[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)C1917.4Semi standard non polar33892256
2-Keto-L-gluconate,4TMS,isomer #11C[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)C1892.4Semi standard non polar33892256
2-Keto-L-gluconate,4TMS,isomer #12C[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)C1972.6Semi standard non polar33892256
2-Keto-L-gluconate,4TMS,isomer #13C[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)C1932.7Semi standard non polar33892256
2-Keto-L-gluconate,4TMS,isomer #14C[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)C1930.3Semi standard non polar33892256
2-Keto-L-gluconate,4TMS,isomer #15C[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)CO1914.0Semi standard non polar33892256
2-Keto-L-gluconate,4TMS,isomer #2C[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)C1900.6Semi standard non polar33892256
2-Keto-L-gluconate,4TMS,isomer #3C[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)O1992.7Semi standard non polar33892256
2-Keto-L-gluconate,4TMS,isomer #4C[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)C1930.3Semi standard non polar33892256
2-Keto-L-gluconate,4TMS,isomer #5C[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)O1972.9Semi standard non polar33892256
2-Keto-L-gluconate,4TMS,isomer #6C[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)C1936.8Semi standard non polar33892256
2-Keto-L-gluconate,4TMS,isomer #7C[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)C1899.6Semi standard non polar33892256
2-Keto-L-gluconate,4TMS,isomer #8C[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)O1986.1Semi standard non polar33892256
2-Keto-L-gluconate,4TMS,isomer #9C[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)C1940.2Semi standard non polar33892256
2-Keto-L-gluconate,5TMS,isomer #1C[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)C1867.8Semi standard non polar33892256
2-Keto-L-gluconate,5TMS,isomer #2C[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)O1978.5Semi standard non polar33892256
2-Keto-L-gluconate,5TMS,isomer #3C[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)C1942.3Semi standard non polar33892256
2-Keto-L-gluconate,5TMS,isomer #4C[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)C1920.0Semi standard non polar33892256
2-Keto-L-gluconate,5TMS,isomer #5C[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)C1923.0Semi standard non polar33892256
2-Keto-L-gluconate,5TMS,isomer #6C[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)C1921.2Semi standard non polar33892256
2-Keto-L-gluconate,6TMS,isomer #1C[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)C1922.0Semi standard non polar33892256
2-Keto-L-gluconate,6TMS,isomer #1C[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)C2033.1Standard non polar33892256
2-Keto-L-gluconate,6TMS,isomer #1C[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)C1992.1Standard polar33892256
2-Keto-L-gluconate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C(=O)C(=O)O2093.9Semi standard non polar33892256
2-Keto-L-gluconate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O)C(=O)C(=O)O2096.2Semi standard non polar33892256
2-Keto-L-gluconate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(C(O)CO)C(O)C(=O)C(=O)O2055.6Semi standard non polar33892256
2-Keto-L-gluconate,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(C(=O)C(=O)O)C(O)C(O)CO2068.1Semi standard non polar33892256
2-Keto-L-gluconate,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(=O)C(O)C(O)C(O)CO2052.7Semi standard non polar33892256
2-Keto-L-gluconate,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(C(=O)O)=C(O)C(O)C(O)CO2109.2Semi standard non polar33892256
2-Keto-L-gluconate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(=O)C(=O)O2382.6Semi standard non polar33892256
2-Keto-L-gluconate,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(C(=O)C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)CO2302.7Semi standard non polar33892256
2-Keto-L-gluconate,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)C(=O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO2287.3Semi standard non polar33892256
2-Keto-L-gluconate,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(C(=O)O)=C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO2364.1Semi standard non polar33892256
2-Keto-L-gluconate,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO2292.5Semi standard non polar33892256
2-Keto-L-gluconate,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC(C(=O)O)=C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO2348.7Semi standard non polar33892256
2-Keto-L-gluconate,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)C(O)CO2356.6Semi standard non polar33892256
2-Keto-L-gluconate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)C(=O)O2374.3Semi standard non polar33892256
2-Keto-L-gluconate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)O2369.7Semi standard non polar33892256
2-Keto-L-gluconate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C(=O)C(=O)O[Si](C)(C)C(C)(C)C2311.6Semi standard non polar33892256
2-Keto-L-gluconate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(=O)O2364.2Semi standard non polar33892256
2-Keto-L-gluconate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(=O)C(=O)O2359.9Semi standard non polar33892256
2-Keto-L-gluconate,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)O2373.5Semi standard non polar33892256
2-Keto-L-gluconate,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C(=O)C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C2326.8Semi standard non polar33892256
2-Keto-L-gluconate,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(C(=O)O)=C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C2387.2Semi standard non polar33892256
2-Keto-L-gluconate,3TBDMS,isomer #1CC(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)O2572.3Semi standard non polar33892256
2-Keto-L-gluconate,3TBDMS,isomer #10CC(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)C2554.2Semi standard non polar33892256
2-Keto-L-gluconate,3TBDMS,isomer #11CC(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)O2558.7Semi standard non polar33892256
2-Keto-L-gluconate,3TBDMS,isomer #12CC(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)C2537.5Semi standard non polar33892256
2-Keto-L-gluconate,3TBDMS,isomer #13CC(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)C2593.9Semi standard non polar33892256
2-Keto-L-gluconate,3TBDMS,isomer #14CC(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)C2540.0Semi standard non polar33892256
2-Keto-L-gluconate,3TBDMS,isomer #15CC(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)C2613.3Semi standard non polar33892256
2-Keto-L-gluconate,3TBDMS,isomer #16CC(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)C2577.3Semi standard non polar33892256
2-Keto-L-gluconate,3TBDMS,isomer #17CC(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)CO2489.8Semi standard non polar33892256
2-Keto-L-gluconate,3TBDMS,isomer #18CC(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)CO2579.8Semi standard non polar33892256
2-Keto-L-gluconate,3TBDMS,isomer #19CC(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)CO2549.4Semi standard non polar33892256
2-Keto-L-gluconate,3TBDMS,isomer #2CC(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)O2591.0Semi standard non polar33892256
2-Keto-L-gluconate,3TBDMS,isomer #20CC(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)CO2539.7Semi standard non polar33892256
2-Keto-L-gluconate,3TBDMS,isomer #3CC(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)C2553.7Semi standard non polar33892256
2-Keto-L-gluconate,3TBDMS,isomer #4CC(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)O2598.1Semi standard non polar33892256
2-Keto-L-gluconate,3TBDMS,isomer #5CC(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)O2559.1Semi standard non polar33892256
2-Keto-L-gluconate,3TBDMS,isomer #6CC(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)C2550.3Semi standard non polar33892256
2-Keto-L-gluconate,3TBDMS,isomer #7CC(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)O2609.4Semi standard non polar33892256
2-Keto-L-gluconate,3TBDMS,isomer #8CC(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)C2540.4Semi standard non polar33892256
2-Keto-L-gluconate,3TBDMS,isomer #9CC(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)O2605.7Semi standard non polar33892256
2-Keto-L-gluconate,4TBDMS,isomer #1CC(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)O2782.4Semi standard non polar33892256
2-Keto-L-gluconate,4TBDMS,isomer #10CC(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)C2794.2Semi standard non polar33892256
2-Keto-L-gluconate,4TBDMS,isomer #11CC(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)C2744.4Semi standard non polar33892256
2-Keto-L-gluconate,4TBDMS,isomer #12CC(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)C2819.0Semi standard non polar33892256
2-Keto-L-gluconate,4TBDMS,isomer #13CC(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)C2789.9Semi standard non polar33892256
2-Keto-L-gluconate,4TBDMS,isomer #14CC(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)C2778.1Semi standard non polar33892256
2-Keto-L-gluconate,4TBDMS,isomer #15CC(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)CO2749.4Semi standard non polar33892256
2-Keto-L-gluconate,4TBDMS,isomer #2CC(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)C2770.4Semi standard non polar33892256
2-Keto-L-gluconate,4TBDMS,isomer #3CC(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)O2830.5Semi standard non polar33892256
2-Keto-L-gluconate,4TBDMS,isomer #4CC(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)C2788.5Semi standard non polar33892256
2-Keto-L-gluconate,4TBDMS,isomer #5CC(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)O2841.6Semi standard non polar33892256
2-Keto-L-gluconate,4TBDMS,isomer #6CC(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)C2807.7Semi standard non polar33892256
2-Keto-L-gluconate,4TBDMS,isomer #7CC(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)C2761.3Semi standard non polar33892256
2-Keto-L-gluconate,4TBDMS,isomer #8CC(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)O2835.5Semi standard non polar33892256
2-Keto-L-gluconate,4TBDMS,isomer #9CC(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)C2804.3Semi standard non polar33892256
2-Keto-L-gluconate,5TBDMS,isomer #1CC(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)C2965.5Semi standard non polar33892256
2-Keto-L-gluconate,5TBDMS,isomer #2CC(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)O3034.2Semi standard non polar33892256
2-Keto-L-gluconate,5TBDMS,isomer #3CC(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)C2982.3Semi standard non polar33892256
2-Keto-L-gluconate,5TBDMS,isomer #4CC(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)C2980.6Semi standard non polar33892256
2-Keto-L-gluconate,5TBDMS,isomer #5CC(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)C2981.8Semi standard non polar33892256
2-Keto-L-gluconate,5TBDMS,isomer #6CC(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)C2951.9Semi standard non polar33892256
2-Keto-L-gluconate,6TBDMS,isomer #1CC(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)C3165.0Semi standard non polar33892256
2-Keto-L-gluconate,6TBDMS,isomer #1CC(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)C3043.1Standard non polar33892256
2-Keto-L-gluconate,6TBDMS,isomer #1CC(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)C2678.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Keto-L-gluconate GC-MS (Non-derivatized) - 70eV, Positivesplash10-08gi-9200000000-d157f971c8f1543d621c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Keto-L-gluconate GC-MS (5 TMS) - 70eV, Positivesplash10-05p9-5222950000-e80e85a3bc529ccd75c12017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Keto-L-gluconate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Keto-L-gluconate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Keto-L-gluconate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Keto-L-gluconate 10V, Positive-QTOFsplash10-004j-1900000000-5e45f45bce1558c453d62015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Keto-L-gluconate 20V, Positive-QTOFsplash10-0ik9-9600000000-7f86fd4b1eb78a3719542015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Keto-L-gluconate 40V, Positive-QTOFsplash10-0bt9-9100000000-79a8dc902fc1ec97f0272015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Keto-L-gluconate 10V, Negative-QTOFsplash10-0feu-8900000000-3c35c8dfcb45f0376fc82015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Keto-L-gluconate 20V, Negative-QTOFsplash10-0pbi-9400000000-41db23140c375b3aa0a52015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Keto-L-gluconate 40V, Negative-QTOFsplash10-0a4r-9100000000-cec85f104bcd3341f5e52015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Keto-L-gluconate 10V, Negative-QTOFsplash10-00e9-9600000000-38a569c25bb4c854408f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Keto-L-gluconate 20V, Negative-QTOFsplash10-0a4i-9100000000-7e7f7b55d2df9ddfb9912021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Keto-L-gluconate 40V, Negative-QTOFsplash10-0ab9-9000000000-d50df044541f569e47762021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Keto-L-gluconate 10V, Positive-QTOFsplash10-00dl-9800000000-b7c5e209a4cceb7f6fcd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Keto-L-gluconate 20V, Positive-QTOFsplash10-0r6u-9200000000-89d224c3ada55221e4022021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Keto-L-gluconate 40V, Positive-QTOFsplash10-08fr-9000000000-ad7b84a4ea9ef09d3f082021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedInfant (0-1 year old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothBladder cancer details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028412
KNApSAcK IDNot Available
Chemspider ID49
KEGG Compound IDC03342
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound50
PDB IDNot Available
ChEBI ID88378
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available