Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB005597
Identification
Name: tRNA(Ala)
Description:Non-coding transfer RNAs
Structure
Thumb
Synonyms:
  • (1,4)-b-Xylobiose
  • (1,4)-beta-Xylobiose
  • (1,4)-β-xylobiose
  • (Xyl)2
  • 1,4-b-Xylobiose
  • 1,4-beta-Xylobiose
  • 1,4-β-xylobiose
  • 4-O-b-D-Xylopyranosyl-D-xylopyranose
  • 4-O-b-D-Xylopyranosyl-D-xylose
  • 4-O-beta-D-Xylopyranosyl-D-xylopyranose
  • 4-O-beta-D-Xylopyranosyl-D-xylose
  • 4-O-β-D-xylopyranosyl-D-xylopyranose
  • 4-O-β-D-xylopyranosyl-D-xylose
  • b-D-Xyl-(1->4)-D-xyl
  • b-D-Xylp-(1->4)-D-xylp
  • beta-D-Xyl-(1->4)-D-xyl
  • beta-D-Xylp-(1->4)-D-xylp
  • Xylbeta(1,4)xyl
  • Xylbeta(1->4)xyl
  • β-D-xyl-(1->4)-D-xyl
  • β-D-xylp-(1->4)-D-xylp
Chemical Formula: C10H18O9
Average Molecular Weight: 282.245
Monoisotopic Molecular Weight: 282.09508216
InChI Key: LGQKSQQRKHFMLI-WSNPFVOISA-N
InChI:InChI=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
CAS number: Not Available
IUPAC Name:(3R,4R,5R)-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2,3,4-triol
Traditional IUPAC Name: (3R,4R,5R)-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2,3,4-triol
SMILES:O[C@@H]1CO[C@@H](O[C@@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Chemical Taxonomy
Taxonomy DescriptionThis compound 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.
Kingdom Organic compounds
Super ClassOrganooxygen compounds
Class Carbohydrates and carbohydrate conjugates
Sub ClassGlycosyl compounds
Direct Parent O-glycosyl compounds
Alternative Parents
Substituents
  • O-glycosyl compound
  • Disaccharide
  • Oxane
  • Secondary alcohol
  • Hemiacetal
  • 1,2-diol
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Hydrocarbon derivative
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular Framework Aliphatic heteromonocyclic compounds
External Descriptors
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility627.0 mg/mLALOGPS
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 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity56.41 m3·mol-1ChemAxon
Polarizability25.75 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Cytoplasm
Reactions:
Pathways:
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0960000000-b5077923c006467054bcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-0900000000-de6fe92c8ed336b358e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-7900000000-2484598a4b5fe41d1a90View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-3980000000-b788ddc569c4284cb229View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001j-2920000000-9fe8283bdc8c3b36b0b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000x-9400000000-71f88743c76191975fccView in MoNA
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
CHEBI ID28309
HMDB IDNot Available
Pubchem Compound ID439538
Kegg IDC01635
ChemSpider ID388631
Wikipedia IDXylobiose
BioCyc IDNot Available