Record Information
Version1.0
Creation date2010-04-08 22:14:43 UTC
Update date2019-11-26 03:18:12 UTC
Primary IDFDB019978
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameGlucosereductone
DescriptionGlucosereductone, also known as tartronal or glucic acid, belongs to the class of organic compounds known as 1,3-dicarbonyl compounds. These are carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any group. Glucosereductone is an extremely weak basic (essentially neutral) compound (based on its pKa). Glucosereductone has been detected, but not quantified in, alcoholic beverages. This could make glucosereductone a potential biomarker for the consumption of these foods.
CAS Number497-15-4
Structure
Thumb
Synonyms
SynonymSource
Glucic acidHMDB
Glucose-reductoneHMDB
Hydroxy-propanedialHMDB
Propanedial, hydroxy- (9ci)HMDB
ReductoneHMDB
TartronalHMDB
TartronaldehydeHMDB
Tartronic aldehydeHMDB
Triose reductoneHMDB
2-HydroxymalonaldehydeHMDB
2-Hydroxy-1,3-propanedialHMDB
Glucosereductonedb_source
Propanedial, hydroxy-biospider
Propanedial, hydroxy- (9CI)biospider
Predicted Properties
PropertyValueSource
Water Solubility453 g/LALOGPS
logP-0.8ALOGPS
logP-1.4ChemAxon
logS0.71ALOGPS
pKa (Strongest Acidic)7.53ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity18.48 m³·mol⁻¹ChemAxon
Polarizability7.23 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC3H4O3
IUPAC name2-hydroxypropanedial
InChI IdentifierInChI=1S/C3H4O3/c4-1-3(6)2-5/h1-3,6H
InChI KeyNVXLIZQNSVLKPO-UHFFFAOYSA-N
Isomeric SMILESOC(C=O)C=O
Average Molecular Weight88.0621
Monoisotopic Molecular Weight88.016043994
Classification
Description Belongs to the class of organic compounds known as 1,3-dicarbonyl compounds. These are carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct Parent1,3-dicarbonyl compounds
Alternative Parents
Substituents
  • 1,3-dicarbonyl compound
  • Alpha-hydroxyaldehyde
  • Secondary alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Short-chain aldehyde
  • Aldehyde
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 40.92%; H 4.58%; O 54.50%DFC
Melting PointMp 143° dec.DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSGlucosereductone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a6r-9000000000-6392b2ef71b5f4d01964Spectrum
Predicted GC-MSGlucosereductone, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00g0-9300000000-3711946d5d10f0907392Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-0b68c3f22b6e1881a7aeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dr-9000000000-53839a4c7084f6d5ffd2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9000000000-1d961d432d1e006267a8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-dfc2682ad871fff94df7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-9000000000-1769eced4a1138c40536Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-e7fc3e45205bd1dea407Spectrum
NMRNot Available
ChemSpider ID3650542
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID4451502
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40261
CRC / DFC (Dictionary of Food Compounds) IDMHG88-G:MHG88-G
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference