ChemFOnt: Showing chemical card for N-Acetyl-D-Galactosaminitol (CFc000220617)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:39:50 UTC

Chemfont ID

CFc000220617

Molecule Identification

Common Name

N-Acetyl-D-Galactosaminitol

Definition

N-acetyl-D-galactosaminitol, also known as galnac-ol or HPG-Beta2-N1, belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn. N-acetyl-D-galactosaminitol is a moderately basic compound (based on its pKa). A 2-deoxyhexitol derivative that is galactitol in which the 2-hydroxy substituent is replaced by an acetamido group.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
GalNAc-ol	ChEBI
HPG-Beta2-N1	ChEBI
N-Acetylgalactosaminitol	ChEBI
HPG-b2-N1	Generator
HPG-Β2-N1	Generator

Chemical Formula

C₈H₁₇NO₆

Average Molecular Weight

223.225

Monoisotopic Molecular Weight

223.105587271

IUPAC Name

N-[(2S,3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]ethanimidic acid

Traditional Name

N-[(2S,3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]ethanimidic acid

CAS Registry Number

Not Available

SMILES

CC(O)=N[C@@H](CO)[C@@H](O)[C@@H](O)[C@H](O)CO

InChI Identifier

InChI=1S/C8H17NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h5-8,10-11,13-15H,2-3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1

InChI Key

DWAICOVNOFPYLS-OSMVPFSASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Monosaccharides

Alternative Parents

Substituents

Monosaccharide
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Polyol
Alcohol
Primary alcohol
Hydrocarbon derivative
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

2-deoxyhexitol derivative (CHEBI:53480 )

Functional Ontology

Not Available

Urine (PMID: 28157703)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	69.6 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-3.2	ChemAxon
logS	-0.51	ALOGPS
pKa (Strongest Acidic)	5.87	ChemAxon
pKa (Strongest Basic)	2.56	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	133.74 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	50.03 m³·mol⁻¹	ChemAxon
Polarizability	21.6 Å³	ChemAxon
Number of Rings	0	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

HMDB0240354

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

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

53480

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-Acetyl-D-Galactosaminitol (CFc000220617)

MOL for CFc000220617 (N-Acetyl-D-Galactosaminitol)

3D MOL for CFc000220617 (N-Acetyl-D-Galactosaminitol)

3D SDF for CFc000220617 (N-Acetyl-D-Galactosaminitol)

3D-SDF for CFc000220617 (N-Acetyl-D-Galactosaminitol)

PDB for CFc000220617 (N-Acetyl-D-Galactosaminitol)

3D PDB for CFc000220617 (N-Acetyl-D-Galactosaminitol)

SMILES for CFc000220617 (N-Acetyl-D-Galactosaminitol)

INCHI for CFc000220617 (N-Acetyl-D-Galactosaminitol)

Structure for CFc000220617 (N-Acetyl-D-Galactosaminitol)

3D Structure for CFc000220617 (N-Acetyl-D-Galactosaminitol)