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Record Information
Version2.0
Creation Date2015-06-04 16:05:06 -0600
Update Date2015-09-17 15:42:04 -0600
Secondary Accession Numbers
  • ECMDB23816
Identification
Name:D-Tagaturonate
DescriptionConjugate base of D-tagaturonic acid
Structure
Thumb
Synonyms:
  • D-Tagaturonic acid
Chemical Formula:C6H9O7
Weight:Average: 193.132
Monoisotopic: 193.03537621
InChI Key:IZSRJDGCGRAUAR-UHFFFAOYSA-M
InChI: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)/p-1
CAS number:Not Available
IUPAC Name:(2S,3R,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolane-2-carboxylic acid
Traditional IUPAC Name:(2S,3R,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolane-2-carboxylic acid
SMILES:OCC(=O)C(O)C(O)C(O)C([O-])=O
Chemical Taxonomy
Description belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentC-glycosyl compounds
Alternative Parents
Substituents
  • C-glycosyl compound
  • Pentose monosaccharide
  • Beta-hydroxy acid
  • Sugar acid
  • Hydroxy acid
  • Monosaccharide
  • Tetrahydrofuran
  • Secondary alcohol
  • Hemiacetal
  • Polyol
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Primary alcohol
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Physical Properties
State:Not Available
Charge:-1
Melting point:Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility637 g/LALOGPS
logP-1.9ALOGPS
logP-2.4ChemAxon
logS0.52ALOGPS
pKa (Strongest Acidic)3.21ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area127.45 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity36.23 m³·mol⁻¹ChemAxon
Polarizability16.27 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations:Cytoplasm
Reactions:
SMPDB Pathways:
hexuronide and hexuronate degradationPW000834 ThumbThumb?image type=greyscaleThumb?image type=simple
KEGG Pathways:
EcoCyc Pathways:Not Available
Concentrations
Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-1900000000-3e50c8cdaffe0a74ab33View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004j-3900000000-b89582ad60bca72f6a79View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052r-9200000000-5381c8a6c449ebb94077View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-3900000000-ba5ee37232b906ceb17bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002e-3900000000-c864b44ee2421e47ef1dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-2f48e327da2eed712a08View in MoNA
References
References:Not Available
Synthesis Reference:Not Available
Material Safety Data Sheet (MSDS)Not Available
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDNot Available
Pubchem Compound ID439264
Kegg IDC00558
ChemSpider IDNot Available
Wikipedia IDNot Available
BioCyc IDNot Available

Enzymes

General function:
Involved in oxidation-reduction process
Specific function:
D-altronate + NAD(+) = D-tagaturonate + NADH
Gene Name:
uxaB
Uniprot ID:
P0A6L7
Molecular weight:
54808
Reactions
D-altronate + NAD(+) = D-tagaturonate + NADH.
General function:
Involved in glucuronate isomerase activity
Specific function:
D-glucuronate = D-fructuronate
Gene Name:
uxaC
Uniprot ID:
P0A8G3
Molecular weight:
53987
Reactions
D-glucuronate = D-fructuronate.
D-galacturonate = D-tagaturonate.
General function:
Involved in zinc ion binding
Specific function:
Putative L-galactonate oxidoreductase that is required for growth on L-galactonate as the sole carbon source
Gene Name:
yjjN
Uniprot ID:
P39400
Molecular weight:
36448