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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 06:21:39 UTC
Update Date2022-03-07 03:18:00 UTC
HMDB IDHMDB0062803
Secondary Accession Numbers
  • HMDB62803
Metabolite Identification
Common Name2,3-diketogulonate
Description4,5,6-trihydroxy-2,3-dioxohexanoic acid 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. Based on a literature review a small amount of articles have been published on 4,5,6-trihydroxy-2,3-dioxohexanoic acid.
Structure
Data?1563866363
Synonyms
ValueSource
4,5,6-Trihydroxy-2,3-dioxohexanoateGenerator
2,3-Diketogulonic acidGenerator
2,3-Diketo-L-gulonateHMDB
2,3-Diketo-L-gulonic acidHMDB
2,3-Dioxo-L-gulonate(1-)HMDB
2,3-Dioxo-L-gulonicHMDB
2,3-Dioxo-L-gulonic acid(1-)HMDB
Chemical FormulaC6H8O7
Average Molecular Weight192.123
Monoisotopic Molecular Weight192.027002598
IUPAC Name4,5,6-trihydroxy-2,3-dioxohexanoic acid
Traditional Name2,3-dioxo-L-gulonate
CAS Registry NumberNot Available
SMILES
OCC(O)C(O)C(=O)C(=O)C(O)=O
InChI Identifier
InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)
InChI KeyGJQWCDSAOUMKSE-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-keto acid
  • Sugar acid
  • Acyloin
  • Alpha-keto acid
  • Alpha-diketone
  • Beta-hydroxy ketone
  • Keto acid
  • Monosaccharide
  • Alpha-hydroxy ketone
  • Ketone
  • Secondary alcohol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Polyol
  • Hydrocarbon derivative
  • Carbonyl group
  • Alcohol
  • Organic oxide
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility140 g/lALOGPS
LogP-1.28ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.8ALOGPS
logP-1.6ChemAxon
logS-0.51ALOGPS
pKa (Strongest Acidic)2.38ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area132.13 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity37.04 m³·mol⁻¹ChemAxon
Polarizability15.8 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
DeepCCS[M+H]+138.89630932474
DeepCCS[M-H]-135.06930932474
DeepCCS[M-2H]-172.54730932474
DeepCCS[M+Na]+148.08630932474
AllCCS[M+H]+141.132859911
AllCCS[M+H-H2O]+137.332859911
AllCCS[M+NH4]+144.632859911
AllCCS[M+Na]+145.632859911
AllCCS[M-H]-131.932859911
AllCCS[M+Na-2H]-133.032859911
AllCCS[M+HCOO]-134.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,3-diketogulonateOCC(O)C(O)C(=O)C(=O)C(O)=O2748.0Standard polar33892256
2,3-diketogulonateOCC(O)C(O)C(=O)C(=O)C(O)=O1865.6Standard non polar33892256
2,3-diketogulonateOCC(O)C(O)C(=O)C(=O)C(O)=O1569.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,3-diketogulonate,1TMS,isomer #1C[Si](C)(C)OCC(O)C(O)C(=O)C(=O)C(=O)O1676.8Semi standard non polar33892256
2,3-diketogulonate,1TMS,isomer #2C[Si](C)(C)OC(CO)C(O)C(=O)C(=O)C(=O)O1707.8Semi standard non polar33892256
2,3-diketogulonate,1TMS,isomer #3C[Si](C)(C)OC(C(=O)C(=O)C(=O)O)C(O)CO1654.7Semi standard non polar33892256
2,3-diketogulonate,1TMS,isomer #4C[Si](C)(C)OC(=O)C(=O)C(=O)C(O)C(O)CO1642.8Semi standard non polar33892256
2,3-diketogulonate,1TMS,isomer #5C[Si](C)(C)OC(C(=O)C(=O)O)=C(O)C(O)CO1691.8Semi standard non polar33892256
2,3-diketogulonate,2TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(=O)C(=O)C(=O)O1809.7Semi standard non polar33892256
2,3-diketogulonate,2TMS,isomer #10C[Si](C)(C)OC(=O)C(=O)C(O[Si](C)(C)C)=C(O)C(O)CO1725.0Semi standard non polar33892256
2,3-diketogulonate,2TMS,isomer #2C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(=O)C(=O)C(=O)O1809.8Semi standard non polar33892256
2,3-diketogulonate,2TMS,isomer #3C[Si](C)(C)OCC(O)C(O)C(=O)C(=O)C(=O)O[Si](C)(C)C1757.5Semi standard non polar33892256
2,3-diketogulonate,2TMS,isomer #4C[Si](C)(C)OCC(O)C(O)=C(O[Si](C)(C)C)C(=O)C(=O)O1766.3Semi standard non polar33892256
2,3-diketogulonate,2TMS,isomer #5C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(=O)C(=O)C(=O)O1796.3Semi standard non polar33892256
2,3-diketogulonate,2TMS,isomer #6C[Si](C)(C)OC(=O)C(=O)C(=O)C(O)C(CO)O[Si](C)(C)C1782.0Semi standard non polar33892256
2,3-diketogulonate,2TMS,isomer #7C[Si](C)(C)OC(C(=O)C(=O)O)=C(O)C(CO)O[Si](C)(C)C1784.0Semi standard non polar33892256
2,3-diketogulonate,2TMS,isomer #8C[Si](C)(C)OC(=O)C(=O)C(=O)C(O[Si](C)(C)C)C(O)CO1732.5Semi standard non polar33892256
2,3-diketogulonate,2TMS,isomer #9C[Si](C)(C)OC(C(=O)C(=O)O)=C(O[Si](C)(C)C)C(O)CO1763.6Semi standard non polar33892256
2,3-diketogulonate,3TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)C(=O)C(=O)O1858.9Semi standard non polar33892256
2,3-diketogulonate,3TMS,isomer #10C[Si](C)(C)OC(=O)C(=O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)CO1805.8Semi standard non polar33892256
2,3-diketogulonate,3TMS,isomer #2C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(=O)C(=O)C(=O)O[Si](C)(C)C1853.2Semi standard non polar33892256
2,3-diketogulonate,3TMS,isomer #3C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(=O)C(=O)O1854.0Semi standard non polar33892256
2,3-diketogulonate,3TMS,isomer #4C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(=O)C(=O)C(=O)O[Si](C)(C)C1873.7Semi standard non polar33892256
2,3-diketogulonate,3TMS,isomer #5C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=O)C(=O)O1862.4Semi standard non polar33892256
2,3-diketogulonate,3TMS,isomer #6C[Si](C)(C)OCC(O)C(O)=C(O[Si](C)(C)C)C(=O)C(=O)O[Si](C)(C)C1817.8Semi standard non polar33892256
2,3-diketogulonate,3TMS,isomer #7C[Si](C)(C)OC(=O)C(=O)C(=O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C1835.9Semi standard non polar33892256
2,3-diketogulonate,3TMS,isomer #8C[Si](C)(C)OC(C(=O)C(=O)O)=C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C1887.7Semi standard non polar33892256
2,3-diketogulonate,3TMS,isomer #9C[Si](C)(C)OC(=O)C(=O)C(O[Si](C)(C)C)=C(O)C(CO)O[Si](C)(C)C1832.2Semi standard non polar33892256
2,3-diketogulonate,4TMS,isomer #1C[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)C1880.7Semi standard non polar33892256
2,3-diketogulonate,4TMS,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)C(=O)O1936.0Semi standard non polar33892256
2,3-diketogulonate,4TMS,isomer #3C[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)C1878.0Semi standard non polar33892256
2,3-diketogulonate,4TMS,isomer #4C[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)C1901.8Semi standard non polar33892256
2,3-diketogulonate,4TMS,isomer #5C[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)C1932.6Semi standard non polar33892256
2,3-diketogulonate,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)C1910.3Semi standard non polar33892256
2,3-diketogulonate,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)C1928.5Standard non polar33892256
2,3-diketogulonate,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)C1937.4Standard polar33892256
2,3-diketogulonate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O)C(O)C(=O)C(=O)C(=O)O1958.6Semi standard non polar33892256
2,3-diketogulonate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CO)C(O)C(=O)C(=O)C(=O)O1974.5Semi standard non polar33892256
2,3-diketogulonate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(C(=O)C(=O)C(=O)O)C(O)CO1917.0Semi standard non polar33892256
2,3-diketogulonate,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(=O)C(=O)C(O)C(O)CO1908.0Semi standard non polar33892256
2,3-diketogulonate,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(C(=O)C(=O)O)=C(O)C(O)CO1979.6Semi standard non polar33892256
2,3-diketogulonate,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)O2290.9Semi standard non polar33892256
2,3-diketogulonate,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)C(=O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(O)CO2225.1Semi standard non polar33892256
2,3-diketogulonate,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)O2276.9Semi standard non polar33892256
2,3-diketogulonate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(O)C(O)C(=O)C(=O)C(=O)O[Si](C)(C)C(C)(C)C2225.6Semi standard non polar33892256
2,3-diketogulonate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)O2231.6Semi standard non polar33892256
2,3-diketogulonate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)C(=O)O2261.5Semi standard non polar33892256
2,3-diketogulonate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C(=O)C(=O)C(O)C(CO)O[Si](C)(C)C(C)(C)C2238.1Semi standard non polar33892256
2,3-diketogulonate,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(C(=O)C(=O)O)=C(O)C(CO)O[Si](C)(C)C(C)(C)C2268.6Semi standard non polar33892256
2,3-diketogulonate,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)C(=O)C(=O)C(O[Si](C)(C)C(C)(C)C)C(O)CO2208.4Semi standard non polar33892256
2,3-diketogulonate,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(C(=O)C(=O)O)=C(O[Si](C)(C)C(C)(C)C)C(O)CO2251.3Semi standard non polar33892256
2,3-diketogulonate,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)O2526.7Semi standard non polar33892256
2,3-diketogulonate,3TBDMS,isomer #10CC(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)CO2518.6Semi standard non polar33892256
2,3-diketogulonate,3TBDMS,isomer #2CC(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)C2508.9Semi standard non polar33892256
2,3-diketogulonate,3TBDMS,isomer #3CC(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)O2515.5Semi standard non polar33892256
2,3-diketogulonate,3TBDMS,isomer #4CC(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)C2536.5Semi standard non polar33892256
2,3-diketogulonate,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)O2557.2Semi standard non polar33892256
2,3-diketogulonate,3TBDMS,isomer #6CC(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)C2492.7Semi standard non polar33892256
2,3-diketogulonate,3TBDMS,isomer #7CC(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)C2489.2Semi standard non polar33892256
2,3-diketogulonate,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(C(=O)C(=O)O)=C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C2565.7Semi standard non polar33892256
2,3-diketogulonate,3TBDMS,isomer #9CC(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)C2517.9Semi standard non polar33892256
2,3-diketogulonate,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)C(=O)C(=O)O[Si](C)(C)C(C)(C)C2752.9Semi standard non polar33892256
2,3-diketogulonate,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[Si](C)(C)C(C)(C)C)C(=O)C(=O)O2774.6Semi standard non polar33892256
2,3-diketogulonate,4TBDMS,isomer #3CC(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)C2745.3Semi standard non polar33892256
2,3-diketogulonate,4TBDMS,isomer #4CC(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)C2774.7Semi standard non polar33892256
2,3-diketogulonate,4TBDMS,isomer #5CC(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)C2777.2Semi standard non polar33892256
2,3-diketogulonate,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)C2970.4Semi standard non polar33892256
2,3-diketogulonate,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)C2820.1Standard non polar33892256
2,3-diketogulonate,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)C2556.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0nn9-9200000000-1cbed9b2b56caa085c4a2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_3_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_3_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-diketogulonate GC-MS (TMS_3_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-diketogulonate 10V, Positive-QTOFsplash10-004l-1900000000-1d6c68c73855ddcddb542019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-diketogulonate 20V, Positive-QTOFsplash10-08mi-9500000000-c792fe4653b44e9ab3722019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-diketogulonate 40V, Positive-QTOFsplash10-0ab9-9000000000-16a4d7310299656e77442019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-diketogulonate 10V, Negative-QTOFsplash10-0g4l-9700000000-6d882e161ed0ab1a76562019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-diketogulonate 20V, Negative-QTOFsplash10-0a4r-9300000000-c5167767732d60eead4b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-diketogulonate 40V, Negative-QTOFsplash10-0a4i-9000000000-f6c0690482bc1a9402372019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-diketogulonate 10V, Positive-QTOFsplash10-01c0-6900000000-f68a48e03dbb51e873732021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-diketogulonate 20V, Positive-QTOFsplash10-11ou-9500000000-f51f88025205022293152021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-diketogulonate 40V, Positive-QTOFsplash10-0btd-9000000000-b607173f6a4870d24b5f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-diketogulonate 10V, Negative-QTOFsplash10-005j-7900000000-095b22b39dbcc6d9fa052021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-diketogulonate 20V, Negative-QTOFsplash10-0pb9-9200000000-05380c64aede8d94e31b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-diketogulonate 40V, Negative-QTOFsplash10-0a4i-9000000000-84c78a8bd0634d2dfffc2021-09-22Wishart 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 LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID17
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18
PDB IDNot Available
ChEBI IDNot Available
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 References
  1. Shamsi FA, Partal A, Sady C, Glomb MA, Nagaraj RH: Immunological evidence for methylglyoxal-derived modifications in vivo. Determination of antigenic epitopes. J Biol Chem. 1998 Mar 20;273(12):6928-36. [PubMed:9506998 ]