4-O-beta-D-Glucopyranuronosyl-L-fucose (CHEM033188)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:59:36 UTC
Update Date2016-11-09 01:20:52 UTC
Accession NumberCHEM033188
Identification
Common Name4-O-beta-D-Glucopyranuronosyl-L-fucose
ClassSmall Molecule
DescriptionIsolated from the partial acid hydrolysate of tragacanthic acid, the major polysaccharide component of tragacanth gum
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-O-b-D-Glucopyranuronosyl-L-fucoseGenerator
4-O-Β-D-glucopyranuronosyl-L-fucoseGenerator
3,4,5-Trihydroxy-6-[(4,5,6-trihydroxy-2-methyloxan-3-yl)oxy]oxane-2-carboxylateGenerator
Chemical FormulaC12H20O11
Average Molecular Mass340.281 g/mol
Monoisotopic Mass340.101 g/mol
CAS Registry Number16749-74-9
IUPAC Name3,4,5-trihydroxy-6-[(4,5,6-trihydroxy-2-methyloxan-3-yl)oxy]oxane-2-carboxylic acid
Traditional Name3,4,5-trihydroxy-6-[(4,5,6-trihydroxy-2-methyloxan-3-yl)oxy]oxane-2-carboxylic acid
SMILESCC1OC(O)C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O
InChI IdentifierInChI=1S/C12H20O11/c1-2-8(5(15)6(16)11(20)21-2)22-12-7(17)3(13)4(14)9(23-12)10(18)19/h2-9,11-17,20H,1H3,(H,18,19)
InChI KeyAVNZRZCQPHKKAQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glucuronides
Alternative Parents
Substituents
  • O-glucuronide
  • 1-o-glucuronide
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Pyran
  • Hydroxy acid
  • Oxane
  • Hemiacetal
  • Secondary alcohol
  • Acetal
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility184 g/LALOGPS
logP-2.4ALOGPS
logP-3.3ChemAxon
logS-0.27ALOGPS
pKa (Strongest Acidic)3.27ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area186.37 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity66.66 m³·mol⁻¹ChemAxon
Polarizability30.52 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00fr-4294000000-6632d8387dc329d4e449Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-03di-5122139000-fb66fbca84adac4fc194Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01bd-0907000000-4844bb2a0e7ea08b0a27Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014j-0900000000-62d60dcb8fa7fa49c700Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-3900000000-5e5fa34c1cf9176cc29fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01pa-3897000000-69aa190b6a8c8345dc55Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dj-2911000000-0c5b9153451f0447736bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06r2-7900000000-77625c18e30fd8121862Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0039889
FooDB IDFDB019548
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID131752745
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available