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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 05:44:02 UTC
Update Date2023-02-21 17:31:05 UTC
HMDB IDHMDB0062706
Secondary Accession Numbers
  • HMDB62706
Metabolite Identification
Common NameDehydroascorbide(1-)
Descriptiondehydroascorbide(1-) belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group. dehydroascorbide(1-) is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1677000665
SynonymsNot Available
Chemical FormulaC6H6O6
Average Molecular Weight174.108
Monoisotopic Molecular Weight174.016437913
IUPAC Name5-(1,2-dihydroxyethyl)-4-hydroxy-2,3-dihydrofuran-2,3-dione
Traditional Name5-(1,2-dihydroxyethyl)-4-hydroxyfuran-2,3-dione
CAS Registry NumberNot Available
SMILES
OCC(O)C1=C(O)C(=O)C(=O)O1
InChI Identifier
InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,7-9H,1H2
InChI KeyJMMUPWYGEQCUML-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDihydrofurans
Sub ClassFuranones
Direct ParentFuranones
Alternative Parents
Substituents
  • 3-furanone
  • 1,2-diol
  • Carboxylic acid ester
  • Ketone
  • Cyclic ketone
  • Secondary alcohol
  • Lactone
  • Carboxylic acid derivative
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Primary alcohol
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 Solubility323 g/lALOGPS
LogP-0.98ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.3ALOGPS
logP-1.5ChemAxon
logS-0.04ALOGPS
pKa (Strongest Acidic)5.03ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.06 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity36.42 m³·mol⁻¹ChemAxon
Polarizability14.46 ųChemAxon
Number of Rings1ChemAxon
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]+138.22730932474
DeepCCS[M-H]-134.48830932474
DeepCCS[M-2H]-171.66130932474
DeepCCS[M+Na]+147.10930932474
AllCCS[M+H]+136.332859911
AllCCS[M+H-H2O]+132.032859911
AllCCS[M+NH4]+140.332859911
AllCCS[M+Na]+141.532859911
AllCCS[M-H]-128.032859911
AllCCS[M+Na-2H]-128.932859911
AllCCS[M+HCOO]-129.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dehydroascorbide(1-)OCC(O)C1=C(O)C(=O)C(=O)O13144.8Standard polar33892256
Dehydroascorbide(1-)OCC(O)C1=C(O)C(=O)C(=O)O11695.6Standard non polar33892256
Dehydroascorbide(1-)OCC(O)C1=C(O)C(=O)C(=O)O11590.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dehydroascorbide(1-),1TMS,isomer #1C[Si](C)(C)OCC(O)C1=C(O)C(=O)C(=O)O11684.4Semi standard non polar33892256
Dehydroascorbide(1-),1TMS,isomer #2C[Si](C)(C)OC(CO)C1=C(O)C(=O)C(=O)O11706.2Semi standard non polar33892256
Dehydroascorbide(1-),1TMS,isomer #3C[Si](C)(C)OC1=C(C(O)CO)OC(=O)C1=O1646.2Semi standard non polar33892256
Dehydroascorbide(1-),2TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C1=C(O)C(=O)C(=O)O11777.3Semi standard non polar33892256
Dehydroascorbide(1-),2TMS,isomer #2C[Si](C)(C)OCC(O)C1=C(O[Si](C)(C)C)C(=O)C(=O)O11774.8Semi standard non polar33892256
Dehydroascorbide(1-),2TMS,isomer #3C[Si](C)(C)OC1=C(C(CO)O[Si](C)(C)C)OC(=O)C1=O1787.6Semi standard non polar33892256
Dehydroascorbide(1-),3TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(=O)C(=O)O11911.8Semi standard non polar33892256
Dehydroascorbide(1-),1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O)C1=C(O)C(=O)C(=O)O11956.1Semi standard non polar33892256
Dehydroascorbide(1-),1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(CO)C1=C(O)C(=O)C(=O)O11989.4Semi standard non polar33892256
Dehydroascorbide(1-),1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=C(C(O)CO)OC(=O)C1=O1932.3Semi standard non polar33892256
Dehydroascorbide(1-),2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1=C(O)C(=O)C(=O)O12300.7Semi standard non polar33892256
Dehydroascorbide(1-),2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(O)C1=C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)O12291.6Semi standard non polar33892256
Dehydroascorbide(1-),2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=C(C(CO)O[Si](C)(C)C(C)(C)C)OC(=O)C1=O2329.0Semi standard non polar33892256
Dehydroascorbide(1-),3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C(=O)C(=O)O12630.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dehydroascorbide(1-) 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 - Dehydroascorbide(1-) 10V, Positive-QTOFsplash10-056r-3900000000-4a41f8bfe7584f3ea7a92019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroascorbide(1-) 20V, Positive-QTOFsplash10-0a6r-4900000000-474fafdde244989c3a602019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroascorbide(1-) 40V, Positive-QTOFsplash10-0a4i-9000000000-f317245a12a25394a7eb2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroascorbide(1-) 10V, Negative-QTOFsplash10-00di-2900000000-0839cd58977040eb38322019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroascorbide(1-) 20V, Negative-QTOFsplash10-0h90-3900000000-3f20debac5d93d9bea702019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroascorbide(1-) 40V, Negative-QTOFsplash10-06r6-9200000000-4e2febb6b3eb27d618b92019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroascorbide(1-) 10V, Positive-QTOFsplash10-014i-1900000000-ee7b13245b5c61a3eebf2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroascorbide(1-) 20V, Positive-QTOFsplash10-0006-9200000000-f52acc895fc20a0b878d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroascorbide(1-) 40V, Positive-QTOFsplash10-052f-9000000000-d538aa110fa9990281382021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroascorbide(1-) 10V, Negative-QTOFsplash10-03di-0900000000-1382c92f955df368fdbc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroascorbide(1-) 20V, Negative-QTOFsplash10-08fr-5900000000-e0cc2952e075ef1ba19d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroascorbide(1-) 40V, Negative-QTOFsplash10-0a59-9300000000-466bb025453855f579b82021-09-24Wishart 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]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound49791982
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 ReferencesNot Available