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Showing Compound 2-O-b-D-Galactopyranosyl-D-xylose (FDB018303)

Record Information
Version1.0
Creation date2010-04-08 22:13:38 UTC
Update date2018-05-29 01:36:00 UTC
Primary IDFDB018303
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-O-b-D-Galactopyranosyl-D-xylose
Description2-O-b-D-Galactopyranosyl-D-xylose belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Based on a literature review very few articles have been published on 2-O-b-D-Galactopyranosyl-D-xylose.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Predicted Properties
PropertyValueSource
Water Solubility615 g/LALOGPS
logP-3ALOGPS
logP-4.1ChemAxon
logS0.29ALOGPS
pKa (Strongest Acidic)11.28ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area169.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity62.37 m³·mol⁻¹ChemAxon
Polarizability28.08 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H20O10
IUPAC name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol
InChI IdentifierInChI=1S/C11H20O10/c12-1-4-6(15)7(16)8(17)11(20-4)21-9-5(14)3(13)2-19-10(9)18/h3-18H,1-2H2/t3-,4-,5+,6+,7+,8-,9-,10?,11+/m1/s1
InChI KeyNTQWZXRSBBGWFC-NCRZSTDJSA-N
Isomeric SMILESOC[C@H]1O[C@@H](O[C@H]2C(O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Average Molecular Weight312.2705
Monoisotopic Molecular Weight312.10564686
Classification
Description Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glycosyl compounds
Alternative Parents
Substituents
  • O-glycosyl compound
  • Disaccharide
  • Oxane
  • Secondary alcohol
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 42.31%; H 6.46%; O 51.24%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]D +30 (H2O)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-O-b-D-Galactopyranosyl-D-xylose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ff4-4590000000-bc07f9e1437654b0ee9aSpectrum
Predicted GC-MS2-O-b-D-Galactopyranosyl-D-xylose, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-1412039000-ece1e7d06147bf74fe55Spectrum
Predicted GC-MS2-O-b-D-Galactopyranosyl-D-xylose, TBDMS_3_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-O-b-D-Galactopyranosyl-D-xylose, TBDMS_3_10, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-O-b-D-Galactopyranosyl-D-xylose, TBDMS_4_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-O-b-D-Galactopyranosyl-D-xylose, TBDMS_4_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-O-b-D-Galactopyranosyl-D-xylose, TBDMS_4_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-O-b-D-Galactopyranosyl-D-xylose, TBDMS_4_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-O-b-D-Galactopyranosyl-D-xylose, TBDMS_4_11, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-O-b-D-Galactopyranosyl-D-xylose, TBDMS_4_17, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-O-b-D-Galactopyranosyl-D-xylose, TBDMS_4_18, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-O-b-D-Galactopyranosyl-D-xylose, TBDMS_5_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-O-b-D-Galactopyranosyl-D-xylose, TBDMS_5_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-O-b-D-Galactopyranosyl-D-xylose, TBDMS_5_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-O-b-D-Galactopyranosyl-D-xylose, TBDMS_5_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-O-b-D-Galactopyranosyl-D-xylose, TBDMS_5_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-O-b-D-Galactopyranosyl-D-xylose, TBDMS_5_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-O-b-D-Galactopyranosyl-D-xylose, TBDMS_5_11, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-O-b-D-Galactopyranosyl-D-xylose, TBDMS_5_12, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-O-b-D-Galactopyranosyl-D-xylose, TBDMS_5_15, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-O-b-D-Galactopyranosyl-D-xylose, TBDMS_5_18, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-O-b-D-Galactopyranosyl-D-xylose, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-O-b-D-Galactopyranosyl-D-xylose, "2-O-b-D-Galactopyranosyl-D-xylose,3TBDMS,#2" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gx1-0932000000-51fae81af7992cf38d73Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-0900000000-7e9d7cbc5c0c3013be54Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001l-7900000000-c307d886700d33411e9bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03ea-3943000000-f4fec9e5cdb9dbb650e6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01sj-2910000000-4bbfa7e6dafa6b4e26acSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9700000000-1e117813ad4b89b5b1aaSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03k9-2295000000-b0c860fc5563839880adSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-8975000000-1c8a878591cc8ec56e47Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9100000000-6b69a88091a29d3581c4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0139000000-a093396c7dfab97edf3dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03ds-3963000000-cd89cc698b9c187ae9a7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052s-9210000000-dc98bf0df8686ecf2ffbSpectrum
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 IDHMDB38863
CRC / DFC (Dictionary of Food Compounds) IDLJG91-F:LJG91-F
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