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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2009-03-03 10:13:10 UTC
Update Date2021-09-14 15:46:22 UTC
HMDB IDHMDB0011731
Secondary Accession Numbers
  • HMDB11731
Metabolite Identification
Common Name5-Keto-D-gluconate
Description5-Keto-D-gluconate is metabolized from glucose in certain bacterial species. It is an intermediate in L-idonate degradation and ketogluconate metabolism. 5-Keto-D-gluconate 5-reductase catalyzes the reversible reduction of 5-ketogluconate to D-gluconate. This is the second reaction of the L-idonate catabolic pathway after uptake of L-idonate into the cell. The enzyme specifically reduces 5-ketogluconate using either NADH or NADPH. The enzyme is also specific for D-gluconate oxidation using NADP as the coenzyme, NAD does not serve as a coenzyme. 5-Keto-D-gluconate has also been found to be a metabolite of Gluconobacter (https://www.sciencedirect.com/science/article/pii/S138111779800112X).
Structure
Data?1582752945
Synonyms
ValueSource
5-DehydrogluconateKegg
5-Dehydrogluconic acidGenerator
5-Keto-D-gluconic acidGenerator
D-Lyxo-5-hexulosonic acidMeSH
5-dehydro-D-GluconateHMDB
5-K-GluconateHMDB
5-KetogluconateHMDB
5K-GluconateHMDB
D-TagaturonateHMDB
D-Tagaturonic acidHMDB
Hex-5-ulosonic acidHMDB
TagaturonateHMDB
Chemical FormulaC6H10O7
Average Molecular Weight194.1394
Monoisotopic Molecular Weight194.042652674
IUPAC Name2,3,4,6-tetrahydroxy-5-oxohexanoic acid
Traditional NameD-xylo-5-hexulosonic acid
CAS Registry Number3470-36-8
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/h3-5,7,9-11H,1H2,(H,12,13)
InChI KeyIZSRJDGCGRAUAR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassHydroxy acids and derivatives
Sub ClassMedium-chain hydroxy acids and derivatives
Direct ParentMedium-chain hydroxy acids and derivatives
Alternative Parents
Substituents
  • Medium-chain hydroxy acid
  • Medium-chain fatty acid
  • Beta-hydroxy acid
  • Hydroxy fatty acid
  • Acyloin
  • Alpha-hydroxy acid
  • Beta-hydroxy ketone
  • Monosaccharide
  • Fatty acyl
  • Fatty acid
  • Alpha-hydroxy ketone
  • Ketone
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organooxygen compound
  • Primary alcohol
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility112 g/LALOGPS
logP-2.5ALOGPS
logP-2.9ChemAxon
logS-0.24ALOGPS
pKa (Strongest Acidic)3.24ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area135.29 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity37.43 m³·mol⁻¹ChemAxon
Polarizability16.14 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Collision Cross Sections

NameAdductTypeData SourceValueReference
DarkChem[M+H]+PredictedNot Available142.56631661259
DarkChem[M-H]-PredictedNot Available137.22431661259

Retention Indices

Underivatized

Not Available

Derivatized

DerivativeValueReference
5-Keto-D-gluconate,1TMS,#11799.4803https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,1TMS,#21787.373https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,1TMS,#31771.7532https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,1TMS,#41818.1284https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,1TMS,#51815.674https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,1TMS,#61826.136https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,1TMS,#71885.4838https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,2TMS,#11855.6023https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,2TMS,#21842.8799https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,2TMS,#31886.6108https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,2TMS,#41868.576https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,2TMS,#51915.4052https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,2TMS,#61962.9174https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,2TMS,#71831.6841https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,2TMS,#81856.5431https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,2TMS,#91847.7612https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,2TMS,#101886.234https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,2TMS,#111930.357https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,2TMS,#121847.3419https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,2TMS,#131831.7072https://arxiv.org/abs/1905.12712
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5-Keto-D-gluconate,2TMS,#191857.9313https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,2TMS,#201889.9171https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,3TMS,#11903.1855https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,3TMS,#21949.8376https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,3TMS,#31928.9749https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,3TMS,#41952.8473https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,3TMS,#52020.4348https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,3TMS,#61914.2216https://arxiv.org/abs/1905.12712
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5-Keto-D-gluconate,3TMS,#101922.2073https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,3TMS,#111962.3333https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,3TMS,#122016.6248https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,3TMS,#131945.2451https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,3TMS,#141958.6127https://arxiv.org/abs/1905.12712
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5-Keto-D-gluconate,3TMS,#181965.1865https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,3TMS,#191909.4296https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,3TMS,#201944.211https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,3TMS,#211983.5493https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,3TMS,#221892.8872https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,3TMS,#231937.1047https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,3TMS,#241886.5685https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,3TMS,#251961.5271https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,3TMS,#261964.9075https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,3TMS,#271929.9099https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,3TMS,#281928.9015https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,3TMS,#291927.0173https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,3TMS,#301930.2301https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,4TMS,#11941.7125https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,4TMS,#21931.6237https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,4TMS,#31984.1279https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,4TMS,#42013.328https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,4TMS,#51967.1124https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,4TMS,#61990.7065https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,4TMS,#72025.124https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,4TMS,#81955.8635https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,4TMS,#91963.7686https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,4TMS,#101926.648https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,4TMS,#111995.4567https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,4TMS,#122018.1099https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,4TMS,#131990.6985https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,4TMS,#141981.1603https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,4TMS,#151983.4396https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,4TMS,#161965.095https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,4TMS,#171891.4237https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,4TMS,#181949.5378https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,4TMS,#191979.2931https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,4TMS,#201932.8738https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,4TMS,#211928.388https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,4TMS,#221933.4141https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,4TMS,#231936.4073https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,4TMS,#241944.4136https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,4TMS,#251942.9089https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,5TMS,#11891.8121https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,5TMS,#21961.832https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,5TMS,#31987.2496https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,5TMS,#41974.5536https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,5TMS,#51962.7731https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,5TMS,#61973.6445https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,5TMS,#71981.8005https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,5TMS,#81968.8486https://arxiv.org/abs/1905.12712
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5-Keto-D-gluconate,5TMS,#101928.2113https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,5TMS,#111918.3712https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,1TBDMS,#12066.428https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,1TBDMS,#22058.7915https://arxiv.org/abs/1905.12712
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5-Keto-D-gluconate,1TBDMS,#72132.8787https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,2TBDMS,#12336.1133https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,2TBDMS,#22308.4573https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,2TBDMS,#32339.0625https://arxiv.org/abs/1905.12712
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5-Keto-D-gluconate,2TBDMS,#102368.639https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,2TBDMS,#112388.4321https://arxiv.org/abs/1905.12712
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5-Keto-D-gluconate,2TBDMS,#132280.69https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,2TBDMS,#142360.3296https://arxiv.org/abs/1905.12712
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5-Keto-D-gluconate,3TBDMS,#12518.5037https://arxiv.org/abs/1905.12712
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5-Keto-D-gluconate,4TBDMS,#12751.8599https://arxiv.org/abs/1905.12712
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5-Keto-D-gluconate,4TBDMS,#252801.6802https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,5TBDMS,#12943.8335https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,5TBDMS,#22992.745https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,5TBDMS,#32981.5374https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,5TBDMS,#43019.005https://arxiv.org/abs/1905.12712
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5-Keto-D-gluconate,5TBDMS,#92985.4336https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,5TBDMS,#102977.1555https://arxiv.org/abs/1905.12712
5-Keto-D-gluconate,5TBDMS,#112953.4072https://arxiv.org/abs/1905.12712
Spectra

GC-MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-9700000000-f59ffae0d69336cb8cc42017-09-01View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positivesplash10-000i-7003950000-3f7e60a112e0f1555d002017-10-06View Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4r-9700000000-f59ffae0d69336cb8cc42021-09-05View Spectrum

LC-MS/MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-3290946cb89a4fbc1b1b2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-05fr-9000000000-23d4f183f614acea954b2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-0kmi-9500000000-cfab98e30c16d8ef28992021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0mbi-9600000000-03c7fe3855ff8696eeb62021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-2900000000-b8130bb1e44804377a862017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9400000000-008b0e4521e31c46716b2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-3f56faf0b0019c6c4a8d2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05n0-9600000000-2c6e108719e386327a7f2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-9200000000-211c04dafc34c15bcf8a2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9100000000-0e659f59929887b732ff2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-062m-6900000000-a7eb31be81d05c8a039a2021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-07ko-9100000000-b4324554ac9ff03b8b732021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08fr-9000000000-d2b982cb529c548041ea2021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fr-9300000000-932ed2f2bd56edcbc1152021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-9100000000-28f9d98804ffc5575fc82021-09-08View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-84b73104308b522447cd2021-09-08View Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer
details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
  2. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028411
KNApSAcK IDNot Available
Chemspider ID152
KEGG Compound IDC01062
BioCyc IDCPD-645
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound157
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDTAGUR
MarkerDB IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available