ChemFOnt: Showing chemical card for Galactopinitol (CFc000333942)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:14:33 UTC

Chemfont ID

CFc000333942

Molecule Identification

Common Name

Galactopinitol

Definition

Galactopinitol a 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. Galactopinitol a is soluble (in water) and a very weakly acidic compound (based on its pKa). Galactopinitol a can be found in pulses and soy bean, which makes galactopinitol a a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
O-α-D-galactopyranosyl-(1->2)-4-O-methyl-chiro-inositol	HMDB
2-O-alpha-D-Galactopyranoside 3-O-methyl-D-chiro-inositol	HMDB
2-O-alpha-D-Galactopyranoside 4-O-methyl-D-chiro-inositol	HMDB
O-alpha-D-Galactopyranosyl-(1-2)-4-O-methyl-D-chiro-inositol	HMDB
Galactopinitol a	MeSH

Chemical Formula

C₁₃H₂₄O₁₁

Average Molecular Weight

356.3231

Monoisotopic Molecular Weight

356.13186161

IUPAC Name

(1S,2R,3S,4R,5S,6S)-4-methoxy-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,5-tetrol

Traditional Name

(1S,2R,3S,4R,5S,6S)-4-methoxy-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,5-tetrol

CAS Registry Number

64290-91-1

SMILES

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

InChI Identifier

InChI=1S/C13H24O11/c1-22-11-7(18)6(17)8(19)12(10(11)21)24-13-9(20)5(16)4(15)3(2-14)23-13/h3-21H,2H2,1H3/t3-,4+,5+,6-,7+,8+,9-,10+,11-,12+,13-/m1/s1

InChI Key

WFSVEMFCPALUBB-GDYURJOXSA-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

Hexose monosaccharide
O-glycosyl compound
Cyclohexanol
Cyclitol or derivatives
Monosaccharide
Oxane
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Ether
Dialkyl ether
Oxacycle
Acetal
Polyol
Primary alcohol
Hydrocarbon derivative
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0039475)
Extracellular (HMDB: HMDB0039475)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039475)

Source

Exogenous

Exogenous (HMDB: HMDB0039475)

Food

Food (HMDB: HMDB0039475)

Soy

Soy bean (FooDB: FOOD00085)

Endogenous

Plant

Fabaceae (HMDB: HMDB0039475)
Glycine Max (HMDB: HMDB0039475)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039475)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	503 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-4.9	ChemAxon
logS	0.15	ALOGPS
pKa (Strongest Acidic)	12.01	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	189.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	72.94 m³·mol⁻¹	ChemAxon
Polarizability	33.23 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0039475

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005566

KNApSAcK ID

Not Available

Chemspider ID

30777348

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25201084

PDB ID

Not Available

ChEBI ID

139380

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Galactopinitol (CFc000333942)

MOL for CFc000333942 (Galactopinitol)

3D MOL for CFc000333942 (Galactopinitol)

3D SDF for CFc000333942 (Galactopinitol)

3D-SDF for CFc000333942 (Galactopinitol)

PDB for CFc000333942 (Galactopinitol)

3D PDB for CFc000333942 (Galactopinitol)

SMILES for CFc000333942 (Galactopinitol)

INCHI for CFc000333942 (Galactopinitol)

Structure for CFc000333942 (Galactopinitol)

3D Structure for CFc000333942 (Galactopinitol)