ContaminantDB: alpha-Methyl-d-glucoside

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:56:00 UTC

Update Date

2016-11-09 01:15:15 UTC

Accession Number

CHEM015644

Identification

Common Name

alpha-Methyl-d-glucoside

Class

Small Molecule

Description

An alpha-D-glucopyranoside having a methyl substituent at the anomeric position.

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1-O-Methyl-alpha-D-glucopyranose	ChEBI
1-O-Methyl-alpha-D-glucopyranoside	ChEBI
1-O-Methyl-alpha-D-glucoside	ChEBI
alpha-D-Methyl glucoside	ChEBI
alpha-Methyl D-glucose ether	ChEBI
alpha-Methyl-D-glucoside	ChEBI
alpha-Methylglucoside	ChEBI
Me alpha-GLC	ChEBI
Methyl alpha-D-glucoside	ChEBI
Methyl hexopyranoside	ChEBI
1-O-Methyl-a-D-glucopyranose	Generator
1-O-Methyl-α-D-glucopyranose	Generator
1-O-Methyl-a-D-glucopyranoside	Generator
1-O-Methyl-α-D-glucopyranoside	Generator
1-O-Methyl-a-D-glucoside	Generator
1-O-Methyl-α-D-glucoside	Generator
a-D-Methyl glucoside	Generator
Α-D-methyl glucoside	Generator
a-Methyl D-glucose ether	Generator
Α-methyl D-glucose ether	Generator
a-Methyl-D-glucoside	Generator
Α-methyl-D-glucoside	Generator
a-Methylglucoside	Generator
Α-methylglucoside	Generator
Me a-GLC	Generator
Me α-GLC	Generator
Methyl a-D-glucoside	Generator
Methyl α-D-glucoside	Generator
Methyl a-D-glucopyranoside	Generator
Methyl α-D-glucopyranoside	Generator
Methyl-D-glucoside	MeSH
Methylglucoside, 13C-labeled	MeSH
alpha-Methyl-D-glucopyranoside	MeSH
Methyl-alpha-glucopyranoside	MeSH
Methyl D-glucoside	MeSH
Methyl D-glucopyranoside	MeSH
Methyl glucose	MeSH
Methylglucoside, 6-(13)C-labeled	MeSH
Methyl-alpha-D-glucoside	MeSH
1-O-Methylglucose	MeSH
D-Glucoside, methyl	MeSH
beta-Methylglucoside	MeSH
Methylglucoside, 2H-labeled, (beta-D)-isomer	MeSH
Methyl beta-D-glucopyranoside	MeSH
Methylglucoside, (alpha-D)-isomer	MeSH
Methylglucoside, 13C-labeled, (beta-D)-isomer	MeSH
Methylglucoside, 6-(17)O-labeled, (alpha-L)-isomer	MeSH
AlphaMG	MeSH
alpha-Methylglucose	MeSH
Methylglucoside, (beta-D)-isomer	MeSH
beta-Methyl-D-glucoside	MeSH
Methylglucoside, 5-(17)O-labeled	MeSH
Methylglucoside	MeSH

Chemical Formula

C₇H₁₄O₆

Average Molecular Mass

194.183 g/mol

Monoisotopic Mass

194.079 g/mol

CAS Registry Number

97-30-3

IUPAC Name

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

Traditional Name

methyl α-D-glucopyranoside

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@]([H])(OC([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

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 Key

HOVAGTYPODGVJG-ZFYZTMLRSA-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

alpha-D-glucoside (CHEBI:320061 )
methyl D-glucoside (CHEBI:320061 )

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	18.14 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)	splash10-0ue9-1970000000-ae3af0c65a99346a2f72	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-0900000000-80684999a3f416746a4d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-3900000000-1032edc90a7c53a1f1df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0btd-9200000000-f1822159831fae8d9a02	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-2900000000-28d99d64c5ca71550794	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01xx-5900000000-2f963b33d61cd4e807bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0596-9100000000-5d4f1d49bbc77216c482	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	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