ContaminantDB: Methyl beta-D-glucopyranoside

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 21:09:42 UTC

Update Date

2016-11-09 01:17:44 UTC

Accession Number

CHEM023585

Identification

Common Name

Methyl beta-D-glucopyranoside

Class

Small Molecule

Description

Present in Medicago sativa (alfalfa). Methyl beta-D-glucopyranoside is found in cereals and cereal products.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methyl b-D-glucopyranoside	Generator
Methyl β-D-glucopyranoside	Generator
1-O-Methyl-alpha-D-mannose	HMDB
1-O-Methyl-beta -D-glucopyranoside	HMDB
1-O-Methyl-beta-D-glucopyranoside	HMDB
2-(Hydroxymethyl)-6-methoxytetrahydro-2H-pyran-3,4,5-triol	HMDB
alpha-Methyl-D -mannoside	HMDB
alpha-Methyl-D-galactoside	HMDB
alpha-Methyl-D-glucoside	HMDB, MeSH
alpha-Methyl-D-mannoside	HMDB
beta -D-Glucopyranoside, methyl	HMDB
beta -D-Methylglucopyranoside	HMDB
beta -Methylglucoside	HMDB
beta-D-Glucopyranoside, methyl	HMDB
beta-Methyl-D-galactoside	HMDB
beta-Methyl-D-glucoside	HMDB, MeSH
beta-Methylglucoside	HMDB, MeSH
Methyl alpha-D-mannopyranoside	HMDB, MeSH
Methyl beta -D-glucopyranoside	HMDB
Methyl beta -D-glucoside	HMDB
Methyl beta-D-galactoside	HMDB
Methyl beta-D-glucoside	HMDB
Methyl D-mannopyranoside	HMDB, MeSH
Methyl galactoside	HMDB
Methyl hexopyranoside	HMDB
Methyl mannoside	HMDB, MeSH
Methyl-alpha-D -glucopyranoside	HMDB
Methyl-alpha-D-mannopyranoside	HMDB
Methyl-beta-D-galacto-pyranoside	HMDB
Methyl-beta-galactose	HMDB
Methylgalactoside	HMDB
O1-Methyl-mannose	HMDB
alpha-Methylmannoside	MeSH, HMDB
beta-Methylmannoside	MeSH, HMDB
Methyl beta-D-mannopyranoside	MeSH, HMDB
Methylmannose	MeSH, HMDB
Methylmannoside, alpha-D-isomer	MeSH, HMDB
alpha-Methyl-D-mannose	MeSH, HMDB
Methylmannoside	MeSH, HMDB
alpha-Methylmannose	MeSH, HMDB
Methyl mannoside, (alpha-D)-isomer	MeSH, HMDB
Methyl-alpha-D-mannoside	MeSH, HMDB
Methylglucoside, 13C-labeled	MeSH, HMDB
Methyl D-glucopyranoside	MeSH, HMDB
Methylglucoside, (beta-D)-isomer	MeSH, HMDB
alpha-Methylglucose	MeSH, HMDB
Methylglucoside	MeSH, HMDB
alpha-Methylglucoside	MeSH, HMDB
Methyl-alpha-D-glucoside	MeSH, HMDB
Methylglucoside, 2H-labeled, (beta-D)-isomer	MeSH, HMDB
Methylglucoside, (alpha-D)-isomer	MeSH, HMDB
Methyl D-glucoside	MeSH, HMDB
1-O-Methylglucose	MeSH, HMDB
alpha-Methyl-D-glucopyranoside	MeSH, HMDB
Methyl-D-glucoside	MeSH, HMDB
AlphaMG	MeSH, HMDB
Methylglucoside, 6-(13)C-labeled	MeSH, HMDB
Methylglucoside, 5-(17)O-labeled	MeSH, HMDB
Methyl glucose	MeSH, HMDB
Methylglucoside, 13C-labeled, (beta-D)-isomer	MeSH, HMDB
Methyl alpha-D-glucopyranoside	MeSH, HMDB
Methyl-alpha-glucopyranoside	MeSH, HMDB
Methyl alpha-D-glucoside	MeSH, HMDB
D-Glucoside, methyl	MeSH, HMDB
Methylglucoside, 6-(17)O-labeled, (alpha-L)-isomer	MeSH, HMDB
Methyl a-D-galactopyranoside	Generator
Methyl α-D-galactopyranoside	Generator

Chemical Formula

C₇H₁₄O₆

Average Molecular Mass

194.183 g/mol

Monoisotopic Mass

194.079 g/mol

CAS Registry Number

709-50-2

IUPAC Name

2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol

Traditional Name

methyl-α-D-mannoside

SMILES

COC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3

InChI Key

HOVAGTYPODGVJG-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-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 Framework

Aliphatic heteromonocyclic compounds

External Descriptors

a β-D-galactoside (METHYL-BETA-D-GALACTOSIDE )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	862 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-2.3	ChemAxon
logS	0.65	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	40.67 m³·mol⁻¹	ChemAxon
Polarizability	18.37 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-MS (4 TMS)	splash10-0uyi-1980000000-be95a5843f318a8882cf	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-03kc-9100000000-5fc110e987f170384196	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0wc0-4900000000-930f5919c48650b3804a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-016r-5315900000-6e50cf9612840197f6c2	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-0900000000-e857ad38620167398499	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-3900000000-72598960d60412f0f056	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0btd-9300000000-61f6e6dd66385e4c3845	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-0900000000-e857ad38620167398499	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-3900000000-72598960d60412f0f056	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0btd-9300000000-61f6e6dd66385e4c3845	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-0900000000-e857ad38620167398499	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-3900000000-72598960d60412f0f056	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0btd-9300000000-61f6e6dd66385e4c3845	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-1900000000-6c0b4ecf5c8009ef4282	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0096-6900000000-196e3ebd8371553bafba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-9100000000-47c83236e172e9d82eac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-1900000000-6c0b4ecf5c8009ef4282	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0096-6900000000-196e3ebd8371553bafba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-9100000000-47c83236e172e9d82eac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-1900000000-6c0b4ecf5c8009ef4282	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0096-6900000000-196e3ebd8371553bafba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-9100000000-47c83236e172e9d82eac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-f1e4c433e9e94d186495	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9700000000-cea53a2907aeaf04b07f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bvm-9000000000-eb5f8214b1db77860e5d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-832a76b602cb722f8148	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9800000000-6ad6676136d15c5d0db0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-4ecabaa42d0707be8665	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0254646

FooDB ID

FDB001246

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

2024

ChEBI ID

Not Available

PubChem Compound ID

2108

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Methyl beta-D-glucopyranoside (CHEM023585)

Structure for CHEM023585: Methyl beta-D-glucopyranoside