ChemFOnt: Showing chemical card for N-Acetyl-D-Galactosamine (CFc000234574)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:05:33 UTC

Chemfont ID

CFc000234574

Molecule Identification

Common Name

N-Acetyl-D-Galactosamine

Definition

2-(Acetylamino)-2-deoxy-alpha-D-mannopyranose, also known as chitin or oil, croton, belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group. Based on a literature review very few articles have been published on 2-(Acetylamino)-2-deoxy-alpha-D-mannopyranose.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(Acetylamino)-2-deoxy-a-D-mannopyranose	Generator
2-(Acetylamino)-2-deoxy-α-D-mannopyranose	Generator
N-[2,4,5-Trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate	HMDB
Chitin	HMDB
Oil, croton	HMDB
Croton oil	HMDB
N-Acetyl-D-mannosamine	MeSH
N-Acetylmannosamine, (L)-isomer	MeSH
2-Acetamido-2-deoxy-D-mannose	MeSH
N-Acetylmannosamine	MeSH
N-Acetylmannosamine, (D)-isomer	MeSH

Chemical Formula

C₈H₁₅NO₆

Average Molecular Weight

221.209

Monoisotopic Molecular Weight

221.089937207

IUPAC Name

N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid

Traditional Name

N-acetylhexosamine

CAS Registry Number

Not Available

SMILES

CC(O)=NC1C(O)OC(CO)C(O)C1O

InChI Identifier

InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)

InChI Key

OVRNDRQMDRJTHS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Acylaminosugars

Alternative Parents

Substituents

Acylaminosugar
N-acyl-alpha-hexosamine
Hexose monosaccharide
Monosaccharide
Oxane
Acetamide
Carboxamide group
Hemiacetal
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Primary alcohol
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

N-acyl-hexosamine (CHEBI:7203 )
an N-acetyl-D-hexosamine (N-ACETYL-D-MANNOSAMINE )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	82.5 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-2.4	ChemAxon
logS	-0.43	ALOGPS
pKa (Strongest Acidic)	5.73	ChemAxon
pKa (Strongest Basic)	1.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	122.74 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	47.55 m³·mol⁻¹	ChemAxon
Polarizability	20.83 Å³	ChemAxon
Number of Rings	1	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

HMDB0248228

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00061889

Chemspider ID

875

KEGG Compound ID

C02711

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

899

PDB ID

Not Available

ChEBI ID

7203

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-Acetyl-D-Galactosamine (CFc000234574)

MOL for CFc000234574 (N-Acetyl-D-Galactosamine)

3D MOL for CFc000234574 (N-Acetyl-D-Galactosamine)

3D SDF for CFc000234574 (N-Acetyl-D-Galactosamine)

3D-SDF for CFc000234574 (N-Acetyl-D-Galactosamine)

PDB for CFc000234574 (N-Acetyl-D-Galactosamine)

3D PDB for CFc000234574 (N-Acetyl-D-Galactosamine)

SMILES for CFc000234574 (N-Acetyl-D-Galactosamine)

INCHI for CFc000234574 (N-Acetyl-D-Galactosamine)

Structure for CFc000234574 (N-Acetyl-D-Galactosamine)

3D Structure for CFc000234574 (N-Acetyl-D-Galactosamine)