2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose (CHEM023544)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:08:01 UTC
Update Date2016-11-09 01:17:44 UTC
Accession NumberCHEM023544
Identification
Common Name2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose
ClassSmall Molecule
Description2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose is found in cereals and cereal products. 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose is an important aldobiouronic acid that occurs as a structural unit of polysaccharides. 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose is widely distributed in plant
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose, 9ci, 8ciHMDB
6-{[2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}-4,5-dihydroxy-3-methoxyoxane-2-carboxylateHMDB
Chemical FormulaC12H20O11
Average Molecular Mass340.281 g/mol
Monoisotopic Mass340.101 g/mol
CAS Registry Number7382-52-7
IUPAC Name6-{[2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
Traditional Name6-{[2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
SMILESCOC1C(O)C(O)C(OC2C(O)OC(CO)C2O)OC1C(O)=O
InChI IdentifierInChI=1S/C12H20O11/c1-20-7-5(15)6(16)12(23-9(7)10(17)18)22-8-4(14)3(2-13)21-11(8)19/h3-9,11-16,19H,2H2,1H3,(H,17,18)
InChI KeyYCJXYWPWBLPNQR-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
  • 1-o-glucuronide
  • O-glucuronide
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Pyran
  • Oxane
  • Tetrahydrofuran
  • Hemiacetal
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Acetal
  • Ether
  • Dialkyl ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Alcohol
  • Primary 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 Solubility336 g/LALOGPS
logP-2.3ALOGPS
logP-3.1ChemAxon
logS-0.01ALOGPS
pKa (Strongest Acidic)3.27ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area175.37 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity66.99 m³·mol⁻¹ChemAxon
Polarizability30.68 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, Positivesplash10-00dl-9533000000-ed70a86fcdb9005192c7Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-03di-4911235000-0826bcaa98004d4e363bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ff3-1905000000-296252845f0364d2fb93Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-0900000000-296cc91ac1b4f8ba0b36Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001l-7900000000-b0fc9c14a8a67cf94821Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-053j-2944000000-81f5fb80de441f38c2d3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-053b-1920000000-9be3cda9baa745ce8dfaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03e9-3910000000-f7614bef0975f589d250Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0096000000-bed042b25be65c4d6fcdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-4963000000-6ec9391b772df5e8c01cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9420000000-3e4d2373876fd75cc49dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-0109000000-db97ae3ff7c06a7f35baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0191000000-b01e899dfc56416810eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014j-9450000000-cb5c2a1a2cc996c91e46Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
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 IDHMDB0029917
FooDB IDFDB001173
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 ID175309
PubChem Compound ID131750923
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.