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Showing Compound 4-O-beta-D-Xylopyranosyl-L-arabinose (FDB018330)

Record Information
Version1.0
Creation date2010-04-08 22:13:39 UTC
Update date2019-11-26 03:16:02 UTC
Primary IDFDB018330
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-O-beta-D-Xylopyranosyl-L-arabinose
DescriptionXylobiose 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. Xylobiose has been detected, but not quantified in, fruits. This could make xylobiose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Xylobiose.
CAS Number6860-47-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility627 g/LALOGPS
logP-3ALOGPS
logP-3.4ChemAxon
logS0.35ALOGPS
pKa (Strongest Acidic)11.27ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area149.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity56.41 m³·mol⁻¹ChemAxon
Polarizability25.22 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H18O9
IUPAC name(2S,3R,4S,5R)-2-{[(3S,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol
InChI IdentifierInChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4+,5+,6+,7-,8-,9?,10+/m1/s1
InChI KeyLGQKSQQRKHFMLI-BIDIDBDVSA-N
Isomeric SMILESO[C@@H]1CO[C@@H](O[C@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Average Molecular Weight282.2445
Monoisotopic Molecular Weight282.095082174
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
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS4-O-beta-D-Xylopyranosyl-L-arabinose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0hu3-3590000000-895d8f83bcc05dde2c6eSpectrum
Predicted GC-MS4-O-beta-D-Xylopyranosyl-L-arabinose, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-3132159000-e430c7015eb6bdcbf95dSpectrum
Predicted GC-MS4-O-beta-D-Xylopyranosyl-L-arabinose, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lr-0690000000-7e0b96071ea8e258a6812016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0930000000-0298f1c530843962ba392016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fz9-9810000000-409cb48c90f1970324422016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-3980000000-602e39bed8659f8e84be2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001j-2920000000-79d32d1d437f66e9389a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-d0cdc59c210bf7646d882016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0190000000-6ffc1d5355b86d74ae3e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9500000000-a89615a5abcabd50d7472021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02t9-9500000000-bcb6d6e05e3891b40f032021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001m-0940000000-63789ea54e53793e1b1e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4m-9520000000-2cb72f7408c9f7e684072021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-0f1e26af5e1ac75212b52021-09-24View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC01630
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29894
CRC / DFC (Dictionary of Food Compounds) IDLJP91-Y:LJP91-Y
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
Processing...
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