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Record Information
Version1.0
Creation Date2016-08-06 05:42:51 UTC
Update Date2016-08-06 20:10:57 UTC
LmdbLMDB01069
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethyl beta-D-glucopyranoside
DescriptionMethyl beta-D-glucopyranoside 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. Methyl beta-D-glucopyranoside has been detected, but not quantified in, several different foods, such as cereals and cereal products, anatidaes (Anatidae), chickens (Gallus gallus), breakfast cereal, and domestic pigs (Sus scrofa domestica). This could make methyl beta-D-glucopyranoside a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Methyl beta-D-glucopyranoside.
Structure
Thumb
Synonyms
ValueSource
Methyl b-D-glucopyranosideGenerator
Methyl β-D-glucopyranosideGenerator
1-O-Methyl-alpha-D-mannoseHMDB
1-O-Methyl-beta -D-glucopyranosideHMDB
1-O-Methyl-beta-D-glucopyranosideHMDB
2-(Hydroxymethyl)-6-methoxytetrahydro-2H-pyran-3,4,5-triolHMDB
alpha-Methyl-D -mannosideHMDB
alpha-Methyl-D-galactosideHMDB
alpha-Methyl-D-glucosideHMDB, MeSH
alpha-Methyl-D-mannosideHMDB
beta -D-Glucopyranoside, methylHMDB
beta -D-MethylglucopyranosideHMDB
beta -MethylglucosideHMDB
beta-D-Glucopyranoside, methylHMDB
beta-Methyl-D-galactosideHMDB
beta-Methyl-D-glucosideHMDB, MeSH
beta-MethylglucosideHMDB, MeSH
Methyl alpha-D-mannopyranosideHMDB, MeSH
Methyl beta -D-glucopyranosideHMDB
Methyl beta -D-glucosideHMDB
Methyl beta-D-galactosideHMDB
Methyl beta-D-glucosideHMDB
Methyl D-mannopyranosideHMDB, MeSH
Methyl galactosideHMDB
Methyl hexopyranosideHMDB
Methyl mannosideHMDB, MeSH
Methyl-alpha-D -glucopyranosideHMDB
Methyl-alpha-D-mannopyranosideHMDB
Methyl-beta-D-galacto-pyranosideHMDB
Methyl-beta-galactoseHMDB
MethylgalactosideHMDB
O1-Methyl-mannoseHMDB
alpha-MethylmannosideMeSH, HMDB
beta-MethylmannosideMeSH, HMDB
Methyl beta-D-mannopyranosideMeSH, HMDB
MethylmannoseMeSH, HMDB
Methylmannoside, alpha-D-isomerMeSH, HMDB
alpha-Methyl-D-mannoseMeSH, HMDB
MethylmannosideMeSH, HMDB
alpha-MethylmannoseMeSH, HMDB
Methyl mannoside, (alpha-D)-isomerMeSH, HMDB
Methyl-alpha-D-mannosideMeSH, HMDB
Methylglucoside, 13C-labeledMeSH, HMDB
Methyl D-glucopyranosideMeSH, HMDB
Methylglucoside, (beta-D)-isomerMeSH, HMDB
alpha-MethylglucoseMeSH, HMDB
MethylglucosideMeSH, HMDB
alpha-MethylglucosideMeSH, HMDB
Methyl-alpha-D-glucosideMeSH, HMDB
Methylglucoside, 2H-labeled, (beta-D)-isomerMeSH, HMDB
Methylglucoside, (alpha-D)-isomerMeSH, HMDB
Methyl D-glucosideMeSH, HMDB
1-O-MethylglucoseMeSH, HMDB
alpha-Methyl-D-glucopyranosideMeSH, HMDB
Methyl-D-glucosideMeSH, HMDB
AlphaMGMeSH, HMDB
Methylglucoside, 6-(13)C-labeledMeSH, HMDB
Methylglucoside, 5-(17)O-labeledMeSH, HMDB
Methyl glucoseMeSH, HMDB
Methylglucoside, 13C-labeled, (beta-D)-isomerMeSH, HMDB
Methyl alpha-D-glucopyranosideMeSH, HMDB
Methyl-alpha-glucopyranosideMeSH, HMDB
Methyl alpha-D-glucosideMeSH, HMDB
D-Glucoside, methylMeSH, HMDB
Methylglucoside, 6-(17)O-labeled, (alpha-L)-isomerMeSH, HMDB
Methyl a-D-galactopyranosideGenerator
Methyl α-D-galactopyranosideGenerator
Chemical FormulaC7H14O6
Average Molecular Weight194.1825
Monoisotopic Molecular Weight194.07903818
IUPAC Name2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
Traditional Namemethyl-α-D-mannoside
CAS Registry NumberNot Available
SMILES
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1
InChI KeyHOVAGTYPODGVJG-VOQCIKJUSA-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
  • Oxane
  • Monosaccharide
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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
logP-2.5ALOGPS
logP-2.3ChemAxon
logS0.65ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area99.38 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.67 m³·mol⁻¹ChemAxon
Polarizability18.37 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (4 TMS)splash10-0uyi-1980000000-be95a5843f318a8882cfSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03kc-9100000000-5fc110e987f170384196Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0wc0-4900000000-930f5919c48650b3804aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-016r-5315900000-6e50cf9612840197f6c2Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0900000000-e857ad38620167398499Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004j-3900000000-72598960d60412f0f056Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0btd-9300000000-61f6e6dd66385e4c3845Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0900000000-e857ad38620167398499Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004j-3900000000-72598960d60412f0f056Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0btd-9300000000-61f6e6dd66385e4c3845Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0900000000-e857ad38620167398499Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004j-3900000000-72598960d60412f0f056Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0btd-9300000000-61f6e6dd66385e4c3845Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-1900000000-6c0b4ecf5c8009ef4282Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0096-6900000000-196e3ebd8371553bafbaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-9100000000-47c83236e172e9d82eacSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-1900000000-6c0b4ecf5c8009ef4282Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0096-6900000000-196e3ebd8371553bafbaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-9100000000-47c83236e172e9d82eacSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-1900000000-6c0b4ecf5c8009ef4282Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0096-6900000000-196e3ebd8371553bafbaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-9100000000-47c83236e172e9d82eacSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-f1e4c433e9e94d186495Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9700000000-cea53a2907aeaf04b07fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bvm-9000000000-eb5f8214b1db77860e5dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-832a76b602cb722f8148Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9800000000-6ad6676136d15c5d0db0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-4ecabaa42d0707be8665Spectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C 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 NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Biological Properties
Cellular LocationsNot Available
Biofluid Locations and Tissue Locations
  • Milk
Concentrations
BiofluidStatusValueConditionSpeciesReferenceDetails
MilkDetected but not QuantifiedNot ApplicableNot AvailableBovine details
DrugBank IDNot Available
HMDB IDHMDB0254646
FooDB IDFDB001246
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID2024
ChEBI IDNot Available
PubChem Compound ID2108
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available