Record Information
Version1.0
Creation date2015-05-07 20:01:41 UTC
Update date2019-11-26 03:21:53 UTC
Primary IDFDB030761
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namecyclic- 3,4-O-oxalyl-L-threonate
DescriptionCyclic- 3,4-o-oxalyl-l-threonate, also known as 3,4-cyclic oxalyl theronolactone, belongs to tricarboxylic acids and derivatives class of compounds. Those are carboxylic acids containing exactly three carboxyl groups. Cyclic- 3,4-o-oxalyl-l-threonate is soluble (in water) and a moderately acidic compound (based on its pKa). Cyclic- 3,4-o-oxalyl-l-threonate can be found in a number of food items such as pot marjoram, arrowhead, naranjilla, and corn salad, which makes cyclic- 3,4-o-oxalyl-l-threonate a potential biomarker for the consumption of these food products.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
2-(5,6-Dioxo-1,4-dioxan-2-yl)-2-hydroxyacetic acidGenerator
3,4-Cyclic oxalyl theronolactoneMetaCyc
Cyclic- 3,4-O-oxalyl-L-threonic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility197 g/LALOGPS
logP-1.1ALOGPS
logP-0.62ChemAxon
logS-0.02ALOGPS
pKa (Strongest Acidic)2.91ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area112.96 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.64 m³·mol⁻¹ChemAxon
Polarizability14.14 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H5O7
IUPAC name2-(5,6-dioxo-1,4-dioxan-2-yl)-2-hydroxyacetate
InChI IdentifierInChI=1S/C6H6O7/c7-3(4(8)9)2-1-12-5(10)6(11)13-2/h2-3,7H,1H2,(H,8,9)/p-1
InChI KeyFTDFTFXOJYXVTH-UHFFFAOYSA-M
Isomeric SMILESOC(C1COC(=O)C(=O)O1)C([O-])=O
Average Molecular Weight189.1
Monoisotopic Molecular Weight189.004076081
Classification
Description Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTricarboxylic acids and derivatives
Direct ParentTricarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
  • Para-dioxane
  • Carboxylic acid ester
  • Lactone
  • Secondary alcohol
  • Carboxylic acid
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxide
  • Organooxygen compound
  • Alcohol
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic anion
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
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-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dl-4900000000-c3bc7bcb8b0ebc4cce19Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00xs-3900000000-ad64e835728ab5054186Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fu-9000000000-68f73fbd48373e638129Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
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