beta-D-Xylopyranosyl-(1->5)-alpha-L-arabinofuranosyl-(1->5)-L-arabinose (CHEM032202)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:12:48 UTC
Update Date2016-11-09 01:19:25 UTC
Accession NumberCHEM032202
Identification
Common Namebeta-D-Xylopyranosyl-(1->5)-alpha-L-arabinofuranosyl-(1->5)-L-arabinose
ClassSmall Molecule
Descriptionbeta-D-Xylopyranosyl-(1->5)-alpha-L-arabinofuranosyl-(1->5)-L-arabinose is found in fruits. beta-D-Xylopyranosyl-(1->5)-alpha-L-arabinofuranosyl-(1->5)-L-arabinose is isolated from the mucilage of Opuntia ficus-indica (Indian fig).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
b-D-Xylopyranosyl-(1->5)-a-L-arabinofuranosyl-(1->5)-L-arabinoseGenerator
Β-D-xylopyranosyl-(1->5)-α-L-arabinofuranosyl-(1->5)-L-arabinoseGenerator
2,2-Dimethyl-1,3-thiazolidineHMDB
2,2-Dimethyl-thiazolidineHMDB
2,2-DimethylthiazolidineHMDB
P-(dimethylamino)BenzohydrazideHMDB
Chemical FormulaC15H26O13
Average Molecular Mass414.359 g/mol
Monoisotopic Mass414.137 g/mol
CAS Registry Number79403-08-0
IUPAC Name2-({3,4-dihydroxy-5-[(3,4,5-trihydroxyoxolan-2-yl)methoxy]oxolan-2-yl}methoxy)oxane-3,4,5-triol
Traditional Name2-({3,4-dihydroxy-5-[(3,4,5-trihydroxyoxolan-2-yl)methoxy]oxolan-2-yl}methoxy)oxane-3,4,5-triol
SMILESOC1OC(COC2OC(COC3OCC(O)C(O)C3O)C(O)C2O)C(O)C1O
InChI IdentifierInChI=1S/C15H26O13/c16-4-1-24-14(11(21)7(4)17)25-3-6-9(19)12(22)15(28-6)26-2-5-8(18)10(20)13(23)27-5/h4-23H,1-3H2
InChI KeyILEPOIYJHJQWCK-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Tetrahydrofuran
  • Secondary alcohol
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Hydrocarbon derivative
  • 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 Solubility444 g/LALOGPS
logP-2.7ALOGPS
logP-4.6ChemAxon
logS0.03ALOGPS
pKa (Strongest Acidic)11.22ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area207.99 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity82.86 m³·mol⁻¹ChemAxon
Polarizability38.92 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, Positivesplash10-0f7k-2349000000-3177a3ee3f6caae5da8dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-02t9-2265219000-e5858c185f36924c388aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-015a-0449300000-aae0af464b715932c9bcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lr-0941000000-6d8ae7c1ba698fba5792Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ls-4921000000-017db4e2a1cac5470f4cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03ea-3943500000-8149f3e0207703233b21Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01qa-1941000000-c498308dfabe75837fc9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9810000000-d5face120c97f866023aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0229-1019200000-e921c512fcba1cfb1de4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-053u-9511000000-5b0c536eb4d5c0081039Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9401000000-9cde6e6ec53a90c711d2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0159-0393600000-d8acab273ffcf10a741eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0019-1593100000-887457a671f87a16160dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-7910000000-21c885148b95ba0ff1deSpectrum
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 IDHMDB0038860
FooDB IDFDB018299
Phenol Explorer IDNot Available
KNApSAcK IDC00058203
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID173286
PubChem Compound ID131752479
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.