Hmdb loader
Survey
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:15:37 UTC
HMDB IDHMDB0001353
Secondary Accession Numbers
  • HMDB01353
Metabolite Identification
Common Name2-Keto-3-deoxy-D-gluconic acid
Description2-Keto-3-deoxy-D-gluconic acid, also known as 2-dehydro-3-deoxy-D-galactonate, belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. 2-Keto-3-deoxy-D-gluconic acid exists in all living organisms, ranging from bacteria to humans. 2-Keto-3-deoxy-D-gluconic acid 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-3-deoxy-D-gluconic acid a potential biomarker for the consumption of these foods. 2-Keto-3-deoxy-D-gluconic acid 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-3-deoxy-D-gluconic acid.
Structure
Data?1676999737
Synonyms
ValueSource
2-Dehydro-3-deoxy-D-galactonateChEBI
2-Dehydro-3-deoxy-D-galactonic acidGenerator
2-Keto-3-deoxy-D-gluconateGenerator
2-oxo-3-Deoxygalactonic acidMeSH, HMDB
3-Deoxy-D-threo-hexulosonic acidMeSH, HMDB
Chemical FormulaC6H10O6
Average Molecular Weight178.14
Monoisotopic Molecular Weight178.047738052
IUPAC Name(4R,5R)-4,5,6-trihydroxy-2-oxohexanoic acid
Traditional Name(4R,5R)-4,5,6-trihydroxy-2-oxohexanoic acid
CAS Registry Number17510-99-5
SMILES
OC[C@@H](O)[C@H](O)CC(=O)C(O)=O
InChI Identifier
InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5-/m1/s1
InChI KeyWPAMZTWLKIDIOP-NQXXGFSBSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassMedium-chain keto acids and derivatives
Direct ParentMedium-chain keto acids and derivatives
Alternative Parents
Substituents
  • Medium-chain keto acid
  • Alpha-keto acid
  • Beta-hydroxy ketone
  • Alpha-hydroxy ketone
  • Secondary alcohol
  • Ketone
  • Polyol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Primary alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Process
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 Solubility134 g/LALOGPS
logP-1.9ALOGPS
logP-1.8ChemAxon
logS-0.12ALOGPS
pKa (Strongest Acidic)2.91ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area115.06 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity36.32 m³·mol⁻¹ChemAxon
Polarizability15.54 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]+139.02831661259
DarkChem[M-H]-133.31531661259
AllCCS[M+H]+139.70532859911
AllCCS[M-H]-132.10432859911
DeepCCS[M+H]+137.12930932474
DeepCCS[M-H]-134.73330932474
DeepCCS[M-2H]-169.64130932474
DeepCCS[M+Na]+144.32230932474
AllCCS[M+H]+139.732859911
AllCCS[M+H-H2O]+135.932859911
AllCCS[M+NH4]+143.332859911
AllCCS[M+Na]+144.332859911
AllCCS[M-H]-132.132859911
AllCCS[M+Na-2H]-133.532859911
AllCCS[M+HCOO]-135.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Keto-3-deoxy-D-gluconic acidOC[C@@H](O)[C@H](O)CC(=O)C(O)=O3134.4Standard polar33892256
2-Keto-3-deoxy-D-gluconic acidOC[C@@H](O)[C@H](O)CC(=O)C(O)=O1602.5Standard non polar33892256
2-Keto-3-deoxy-D-gluconic acidOC[C@@H](O)[C@H](O)CC(=O)C(O)=O1684.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Keto-3-deoxy-D-gluconic acid,1TMS,isomer #1C[Si](C)(C)OC[C@@H](O)[C@H](O)CC(=O)C(=O)O1678.1Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,1TMS,isomer #2C[Si](C)(C)O[C@H](CO)[C@H](O)CC(=O)C(=O)O1687.4Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,1TMS,isomer #3C[Si](C)(C)O[C@H](CC(=O)C(=O)O)[C@H](O)CO1681.8Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,1TMS,isomer #4C[Si](C)(C)OC(=O)C(=O)C[C@@H](O)[C@H](O)CO1663.2Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,1TMS,isomer #5C[Si](C)(C)OC(=C[C@@H](O)[C@H](O)CO)C(=O)O1782.2Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,2TMS,isomer #1C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)CC(=O)C(=O)O1761.0Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,2TMS,isomer #10C[Si](C)(C)OC(=O)C(=C[C@@H](O)[C@H](O)CO)O[Si](C)(C)C1775.0Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,2TMS,isomer #2C[Si](C)(C)OC[C@@H](O)[C@@H](CC(=O)C(=O)O)O[Si](C)(C)C1758.3Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,2TMS,isomer #3C[Si](C)(C)OC[C@@H](O)[C@H](O)CC(=O)C(=O)O[Si](C)(C)C1759.0Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,2TMS,isomer #4C[Si](C)(C)OC[C@@H](O)[C@H](O)C=C(O[Si](C)(C)C)C(=O)O1815.5Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,2TMS,isomer #5C[Si](C)(C)O[C@H](CO)[C@@H](CC(=O)C(=O)O)O[Si](C)(C)C1776.5Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,2TMS,isomer #6C[Si](C)(C)OC(=O)C(=O)C[C@@H](O)[C@@H](CO)O[Si](C)(C)C1773.0Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,2TMS,isomer #7C[Si](C)(C)OC(=C[C@@H](O)[C@@H](CO)O[Si](C)(C)C)C(=O)O1848.6Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,2TMS,isomer #8C[Si](C)(C)OC(=O)C(=O)C[C@@H](O[Si](C)(C)C)[C@H](O)CO1734.5Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,2TMS,isomer #9C[Si](C)(C)OC(=C[C@@H](O[Si](C)(C)C)[C@H](O)CO)C(=O)O1837.2Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,3TMS,isomer #1C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](CC(=O)C(=O)O)O[Si](C)(C)C1813.0Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,3TMS,isomer #10C[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C)[C@H](O)CO)O[Si](C)(C)C1833.3Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,3TMS,isomer #2C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)CC(=O)C(=O)O[Si](C)(C)C1836.4Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,3TMS,isomer #3C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)C=C(O[Si](C)(C)C)C(=O)O1900.4Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,3TMS,isomer #4C[Si](C)(C)OC[C@@H](O)[C@@H](CC(=O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1817.2Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,3TMS,isomer #5C[Si](C)(C)OC[C@@H](O)[C@@H](C=C(O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C1916.7Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,3TMS,isomer #6C[Si](C)(C)OC[C@@H](O)[C@H](O)C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1824.8Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,3TMS,isomer #7C[Si](C)(C)OC(=O)C(=O)C[C@@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C1827.6Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,3TMS,isomer #8C[Si](C)(C)OC(=C[C@@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)C(=O)O1904.1Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,3TMS,isomer #9C[Si](C)(C)OC(=O)C(=C[C@@H](O)[C@@H](CO)O[Si](C)(C)C)O[Si](C)(C)C1857.7Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,4TMS,isomer #1C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](CC(=O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1863.0Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,4TMS,isomer #2C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](C=C(O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C1956.8Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,4TMS,isomer #3C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O)C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1880.5Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,4TMS,isomer #4C[Si](C)(C)OC[C@@H](O)[C@@H](C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1882.0Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,4TMS,isomer #5C[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C)[C@@H](CO)O[Si](C)(C)C)O[Si](C)(C)C1860.2Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,5TMS,isomer #1C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1894.5Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,5TMS,isomer #1C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1886.2Standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,5TMS,isomer #1C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1835.2Standard polar33892256
2-Keto-3-deoxy-D-gluconic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O)CC(=O)C(=O)O1945.5Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@H](CO)[C@H](O)CC(=O)C(=O)O1954.6Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H](CC(=O)C(=O)O)[C@H](O)CO1935.3Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(=O)C[C@@H](O)[C@H](O)CO1905.5Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=C[C@@H](O)[C@H](O)CO)C(=O)O2002.6Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CC(=O)C(=O)O2243.4Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)C(=C[C@@H](O)[C@H](O)CO)O[Si](C)(C)C(C)(C)C2215.2Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](CC(=O)C(=O)O)O[Si](C)(C)C(C)(C)C2228.1Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O)CC(=O)C(=O)O[Si](C)(C)C(C)(C)C2196.7Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)O2250.9Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@H](CO)[C@@H](CC(=O)C(=O)O)O[Si](C)(C)C(C)(C)C2240.2Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C(=O)C[C@@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C2219.9Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=C[C@@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C(=O)O2297.3Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO2178.7Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO)C(=O)O2278.9Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CC(=O)C(=O)O)O[Si](C)(C)C(C)(C)C2480.6Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CO)O[Si](C)(C)C(C)(C)C2490.1Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)CC(=O)C(=O)O[Si](C)(C)C(C)(C)C2495.8Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)O2542.8Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](CC(=O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2477.2Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](C=C(O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C2553.1Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H](O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2459.5Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C2496.6Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)C(=O)O2560.6Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)C(=C[C@@H](O)[C@@H](CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2507.1Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CC(=O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2703.9Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=C(O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C2832.8Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2726.0Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@@H](C=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2747.0Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2722.1Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2934.5Semi standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2661.4Standard non polar33892256
2-Keto-3-deoxy-D-gluconic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2430.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Keto-3-deoxy-D-gluconic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0cnc-9200000000-ca7affd58ffff99e944a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Keto-3-deoxy-D-gluconic acid GC-MS (4 TMS) - 70eV, Positivesplash10-0kbf-9015500000-ab605becee17a221c24e2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Keto-3-deoxy-D-gluconic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Keto-3-deoxy-D-gluconic acid 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-3-deoxy-D-gluconic acid 10V, Positive-QTOFsplash10-03fu-1900000000-16261982c6a9c806a8232015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Keto-3-deoxy-D-gluconic acid 20V, Positive-QTOFsplash10-01p6-7900000000-504d11f169911538cb062015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Keto-3-deoxy-D-gluconic acid 40V, Positive-QTOFsplash10-00dv-9200000000-8845066b3c1b409ba8992015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Keto-3-deoxy-D-gluconic acid 10V, Negative-QTOFsplash10-004i-3900000000-be420c7266318ce9735a2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Keto-3-deoxy-D-gluconic acid 20V, Negative-QTOFsplash10-000i-9400000000-fd920a23173f050b910a2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Keto-3-deoxy-D-gluconic acid 40V, Negative-QTOFsplash10-059f-9200000000-c9791ea5084cab37fd9f2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Keto-3-deoxy-D-gluconic acid 10V, Negative-QTOFsplash10-0159-2900000000-2c431e61342e81eac4732021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Keto-3-deoxy-D-gluconic acid 20V, Negative-QTOFsplash10-0a4l-9100000000-645c0f5045ea3864800f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Keto-3-deoxy-D-gluconic acid 40V, Negative-QTOFsplash10-0006-9000000000-e067af341d49549e302c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Keto-3-deoxy-D-gluconic acid 10V, Positive-QTOFsplash10-01ox-6900000000-21416d75e74f20ddb83e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Keto-3-deoxy-D-gluconic acid 20V, Positive-QTOFsplash10-0fkc-9400000000-222927084d2d04afb1d92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Keto-3-deoxy-D-gluconic acid 40V, Positive-QTOFsplash10-006x-9000000000-f04ea2cb2c4b2183144d2021-09-22Wishart 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

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm (predicted from logP)
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022572
KNApSAcK IDNot Available
Chemspider ID168361
KEGG Compound IDC01216
BioCyc ID2-DEHYDRO-3-DEOXY-D-GLUCONATE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6184
PubChem Compound194024
PDB IDNot Available
ChEBI ID17028
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferencePlantier-Royon, Richard; Anker, Daniel; Robert-Baudouy, , Janine. New synthesis of 3-deoxy-D-erythro-2-hexulosonic acid (KDG) from D-glucose. Journal of Carbohydrate Chemistry (1991), 10(2), 239-49.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available