ChemFOnt: Showing chemical card for 2-O-(beta-L-Arabinopyranosyl)-myoinositol (CFc000281908)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:45 UTC

Chemfont ID

CFc000281908

Molecule Identification

Common Name

2-O-(beta-L-Arabinopyranosyl)-myoinositol

Definition

2-o-(beta-l-arabinopyranosyl)-myoinositol is a member of the class of compounds known as O-glycosyl compounds. O-glycosyl compounds are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. 2-o-(beta-l-arabinopyranosyl)-myoinositol is soluble (in water) and a very weakly acidic compound (based on its pKa). 2-o-(beta-l-arabinopyranosyl)-myoinositol can be found in tea, which makes 2-o-(beta-l-arabinopyranosyl)-myoinositol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-O-(b-L-Arabinopyranosyl)-myoinositol	Generator
2-O-(Β-L-arabinopyranosyl)-myoinositol	Generator

Chemical Formula

C₁₁H₂₀O₁₀

Average Molecular Weight

312.2705

Monoisotopic Molecular Weight

312.10564686

IUPAC Name

(1R,2S,3s,4R,5S,6s)-6-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol

Traditional Name

(1R,2S,3s,4R,5S,6s)-6-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol

CAS Registry Number

None

SMILES

O[C@H]1CO[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C11H20O10/c12-2-1-20-11(9(19)3(2)13)21-10-7(17)5(15)4(14)6(16)8(10)18/h2-19H,1H2/t2-,3-,4-,5-,6+,7+,8-,9+,10+,11+/m0/s1

InChI Key

ZTUXXEBTGKCWOB-WUIKSKAOSA-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
Cyclohexanol
Oxane
Monosaccharide
Cyclitol or derivatives
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302392)

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	468 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-4.9	ChemAxon
logS	0.18	ALOGPS
pKa (Strongest Acidic)	12	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	180.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	62.23 m³·mol⁻¹	ChemAxon
Polarizability	28.43 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0302392

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004401

KNApSAcK ID

Not Available

Chemspider ID

18642808

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-O-(beta-L-Arabinopyranosyl)-myoinositol (CFc000281908)

MOL for CFc000281908 (2-O-(beta-L-Arabinopyranosyl)-myoinositol)

3D MOL for CFc000281908 (2-O-(beta-L-Arabinopyranosyl)-myoinositol)

3D SDF for CFc000281908 (2-O-(beta-L-Arabinopyranosyl)-myoinositol)

3D-SDF for CFc000281908 (2-O-(beta-L-Arabinopyranosyl)-myoinositol)

PDB for CFc000281908 (2-O-(beta-L-Arabinopyranosyl)-myoinositol)

3D PDB for CFc000281908 (2-O-(beta-L-Arabinopyranosyl)-myoinositol)

SMILES for CFc000281908 (2-O-(beta-L-Arabinopyranosyl)-myoinositol)

INCHI for CFc000281908 (2-O-(beta-L-Arabinopyranosyl)-myoinositol)

Structure for CFc000281908 (2-O-(beta-L-Arabinopyranosyl)-myoinositol)

3D Structure for CFc000281908 (2-O-(beta-L-Arabinopyranosyl)-myoinositol)