4-O-Methyl-a-D-glucosyl-(1->2)-b-D-xylosyl-(1->4)-D-xylose (CHEM033066)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:54:29 UTC
Update Date2016-11-09 01:20:50 UTC
Accession NumberCHEM033066
Identification
Common Name4-O-Methyl-a-D-glucosyl-(1->2)-b-D-xylosyl-(1->4)-D-xylose
ClassSmall Molecule
Description4-O-Methyl-a-D-glucosyl-(1->2)-b-D-xylosyl-(1->4)-D-xylose is found in cereals and cereal products. 4-O-Methyl-a-D-glucosyl-(1->2)-b-D-xylosyl-(1->4)-D-xylose is from oat hull hemicelluloses.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-O-Methyl-a-D-glucopyranosyl-(1->2)-b-D-xylopyranosyl-(1->4)-D-xyloseHMDB
6-({4,5-dihydroxy-2-[(4,5,6-trihydroxyoxan-3-yl)oxy]oxan-3-yl}oxy)-4,5-dihydroxy-3-methoxyoxane-2-carboxylateGenerator
Chemical FormulaC17H28O15
Average Molecular Mass472.395 g/mol
Monoisotopic Mass472.143 g/mol
CAS Registry Number10365-86-3
IUPAC Name6-({4,5-dihydroxy-2-[(4,5,6-trihydroxyoxan-3-yl)oxy]oxan-3-yl}oxy)-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
Traditional Name6-({4,5-dihydroxy-2-[(4,5,6-trihydroxyoxan-3-yl)oxy]oxan-3-yl}oxy)-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
SMILESCOC1C(O)C(O)C(OC2C(O)C(O)COC2OC2COC(O)C(O)C2O)OC1C(O)=O
InChI IdentifierInChI=1S/C17H28O15/c1-27-11-8(21)10(23)16(32-13(11)14(24)25)31-12-6(19)4(18)2-29-17(12)30-5-3-28-15(26)9(22)7(5)20/h4-13,15-23,26H,2-3H2,1H3,(H,24,25)
InChI KeyXZGRJCXNJVJWKJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentOligosaccharides
Alternative Parents
Substituents
  • Oligosaccharide
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Pyran
  • Oxane
  • Secondary alcohol
  • Hemiacetal
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • 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 Solubility261 g/LALOGPS
logP-2.5ALOGPS
logP-4.3ChemAxon
logS-0.26ALOGPS
pKa (Strongest Acidic)3.26ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area234.29 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity93.44 m³·mol⁻¹ChemAxon
Polarizability43.46 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fu-7514900000-15092d24635160d900daSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-00di-4901167000-120cd9f7bb254b2e059bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_3_31) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("4-O-Methyl-a-D-glucosyl-(1->2)-b-D-xylosyl-(1->4)-D-xylose,3TBDMS,#31" TMS) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fsi-0960400000-06b90c11e2c6be5391a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-0940000000-528b12f3d590a35e5994Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-2920000000-84e657cdc5a0407325b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-2962500000-fcb397ff970921af8571Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001j-2941000000-926eacd895de9f8e2e3bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0btd-4930000000-406a579b283adfd9305fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0101900000-cda482ec9950ad6f1cd2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ac1-8726900000-4b5959b76fc926f3d73aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4j-9702000000-b2a0276f3a8c22d047d8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-0100900000-38c862b9e36d0c422dbeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0awc-4924400000-2c50c2cc3e7dfdd97092Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-015d-9503000000-b07275fb49b0e14f50b7Spectrum
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
1D NMR1H 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 IDHMDB0039742
FooDB IDFDB019388
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 ID168540
PubChem Compound ID78382737
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.