Bovine Metabolome Database: Showing metabocard for Methyl beta-D-glucopyranoside (BMDB0062195)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-06-25 21:57:34 UTC

Update Date

2020-05-05 18:40:40 UTC

BMDB ID

BMDB0062195

Secondary Accession Numbers

BMDB62195

Metabolite Identification

Common Name

Methyl beta-D-glucopyranoside

Description

Methyl beta-galactoside, also known as galbetaome, 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-galactoside is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
beta-D-Galactopyranose methyl glycoside	ChEBI
GalbetaOMe	ChEBI
Methyl beta-D-galactopyranoside	ChEBI
Methyl galactoside	ChEBI
Methylgalactoside	ChEBI
b-D-Galactopyranose methyl glycoside	Generator
Β-D-galactopyranose methyl glycoside	Generator
Methyl b-D-galactopyranoside	Generator
Methyl β-D-galactopyranoside	Generator
Methyl b-galactoside	Generator
Methyl β-galactoside	Generator
Methyl beta-galactoside	ChEBI
Methyl-b-D-galactoside	Generator
Methyl-β-D-galactoside	Generator
beta-O-Methyl-galactopyranoside	MeSH
Methyl beta-galactoside, (alpha-L)-isomer	MeSH
beta-O-Methyl-D-galactopyranoside	MeSH
Methyl-beta-D-galactopyranoside	MeSH
Methyl-beta-galactopyranoside	MeSH
3-O-Methyl-D-galactose	MeSH
Methyl beta-galactoside, (alpha-D)-isomer	MeSH
Methyl beta-galactoside, (beta-L)-isomer	MeSH
Methyl b-D-glucopyranoside	Generator
Methyl β-D-glucopyranoside	Generator

Chemical Formula

C₇H₁₄O₆

Average Molecular Weight

194.1825

Monoisotopic Molecular Weight

194.07903818

IUPAC Name

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

Traditional Name

methyl galactoside

CAS Registry Number

1824-94-8

SMILES

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

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-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.

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

monosaccharide derivative (CHEBI:17540 )
beta-D-galactoside (CHEBI:17540 )
methyl D-galactoside (CHEBI:17540 )

Ontology

Status

Detected but not Quantified

Origin

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cytoplasm

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
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	18.38 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Mammary Gland
Milk

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Mammary Gland	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31873721	details
Mammary Gland	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31873721	details
Milk	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 23438684	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

Not Available

DrugBank ID

DB04046

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C03619

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

94214

PDB ID

Not Available

ChEBI ID

17540

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Melzer N, Wittenburg D, Hartwig S, Jakubowski S, Kesting U, Willmitzer L, Lisec J, Reinsch N, Repsilber D: Investigating associations between milk metabolite profiles and milk traits of Holstein cows. J Dairy Sci. 2013 Mar;96(3):1521-34. doi: 10.3168/jds.2012-5743. [PubMed:23438684 ]

Showing metabocard for Methyl beta-D-glucopyranoside (BMDB0062195)

Structure for BMDB0062195 (Methyl beta-D-glucopyranoside)