ChemFOnt: Showing chemical card for 2-O-Methylxylose (CFc000281292)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:32:32 UTC

Chemfont ID

CFc000281292

Molecule Identification

Common Name

2-O-Methylxylose

Definition

2-o-methylxylose is a member of the class of compounds known as pentoses. Pentoses are monosaccharides in which the carbohydrate moiety contains five carbon atoms. 2-o-methylxylose is soluble (in water) and a very weakly acidic compound (based on its pKa). 2-o-methylxylose can be found in date, which makes 2-o-methylxylose a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-O-Methylxylose	MeSH
3-O-Methyl-L-xylose	MeSH
3-Methylxylose	MeSH

Chemical Formula

C₆H₁₂O₅

Average Molecular Weight

164.157

Monoisotopic Molecular Weight

164.068473486

IUPAC Name

(2S,3R,4S)-2,4,5-trihydroxy-3-methoxypentanal

Traditional Name

(2S,3R,4S)-2,4,5-trihydroxy-3-methoxypentanal

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C6H12O5/c1-11-6(4(9)2-7)5(10)3-8/h2,4-6,8-10H,3H2,1H3/t4-,5+,6+/m1/s1

InChI Key

JNAZNWGFTWHNTH-SRQIZXRXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Pentoses

Alternative Parents

Substituents

Pentose monosaccharide
Alpha-hydroxyaldehyde
Secondary alcohol
Polyol
Ether
Dialkyl ether
Organic oxide
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Aldehyde
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0301776)

Food

Fruit

Other fruit

Date (FooDB: FOOD00135)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	483 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-2.3	ChemAxon
logS	0.47	ALOGPS
pKa (Strongest Acidic)	12.43	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	36.13 m³·mol⁻¹	ChemAxon
Polarizability	15.35 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0301776

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001274

KNApSAcK ID

Not Available

Chemspider ID

168132

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

193736

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-O-Methylxylose (CFc000281292)

MOL for CFc000281292 (2-O-Methylxylose)

3D MOL for CFc000281292 (2-O-Methylxylose)

3D SDF for CFc000281292 (2-O-Methylxylose)

3D-SDF for CFc000281292 (2-O-Methylxylose)

PDB for CFc000281292 (2-O-Methylxylose)

3D PDB for CFc000281292 (2-O-Methylxylose)

SMILES for CFc000281292 (2-O-Methylxylose)

INCHI for CFc000281292 (2-O-Methylxylose)

Structure for CFc000281292 (2-O-Methylxylose)

3D Structure for CFc000281292 (2-O-Methylxylose)