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Record Information
Version1.0
Creation Date2016-08-01 08:05:20 UTC
Update Date2016-08-01 19:18:55 UTC
LmdbLMDB00924
Secondary Accession NumbersNone
Metabolite Identification
Common NameXylitol (5TMS)
Description2,2,10,10-tetramethyl-5,6,7-tris[(trimethylsilyl)oxy]-3,9-dioxa-2,10-disilaundecane belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn. 2,2,10,10-tetramethyl-5,6,7-tris[(trimethylsilyl)oxy]-3,9-dioxa-2,10-disilaundecane is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC20H52O5Si5
Average Molecular Weight513.056
Monoisotopic Molecular Weight512.266107449
IUPAC Name2,2,10,10-tetramethyl-5,6,7-tris[(trimethylsilyl)oxy]-3,9-dioxa-2,10-disilaundecane
Traditional Name2,2,10,10-tetramethyl-5,6,7-tris[(trimethylsilyl)oxy]-3,9-dioxa-2,10-disilaundecane
CAS Registry NumberNot Available
SMILES
C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C
InChI Identifier
InChI=1S/C20H52O5Si5/c1-26(2,3)21-16-18(23-28(7,8)9)20(25-30(13,14)15)19(24-29(10,11)12)17-22-27(4,5)6/h18-20H,16-17H2,1-15H3
InChI KeySUZLPERYXSOGNY-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentMonosaccharides
Alternative Parents
Substituents
  • Monosaccharide
  • Trialkylheterosilane
  • Silyl ether
  • Organoheterosilane
  • Organic metalloid salt
  • Hydrocarbon derivative
  • Organic salt
  • Organosilicon compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.14ALOGPS
logP7.35ChemAxon
logS-6.6ALOGPS
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area46.15 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity113.07 m³·mol⁻¹ChemAxon
Polarizability55.3 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000390000-c42040c8be4bb7db5c0dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-1009000000-8cc82b10c4c8c1217926Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0159-5559000000-87fdf59d855d2647ce69Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0c00-3016980000-e1cf7ff22ae171c9b467Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-6098600000-ca3ec9df0841923cbfb6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dr-9177100000-0ec21fb2f6ab5b90e883Spectrum
Biological Properties
Cellular LocationsNot Available
Biofluid Locations and Tissue Locations
  • Colostrum
  • Meat
Concentrations
BiofluidStatusValueConditionSpeciesReferenceDetails
ColostrumDetected but not QuantifiedNot ApplicableNot AvailableBovine details
MeatDetected but not QuantifiedNot ApplicableNot AvailableBovine details
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
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 IDNot Available
PubChem Compound ID518901
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available