ChemFOnt: Showing chemical card for N-acetyl-alpha-D-galactosamine 1-phosphate (CFc000040134)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:41:26 UTC

Chemfont ID

CFc000040134

Molecule Identification

Common Name

N-acetyl-alpha-D-galactosamine 1-phosphate

Definition

N-acetyl-alpha-d-galactosamine 1-phosphate is part of the Galactose metabolism, and Amino sugar and nucleotide sugar metabolism pathways. It is a substrate for: N-acetylgalactosamine kinase.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Acetamido-2-deoxy-1-O-phosphono-alpha-D-galactopyranose	ChEBI
2-Acetamido-2-deoxy-1-O-phosphono-a-D-galactopyranose	Generator
2-Acetamido-2-deoxy-1-O-phosphono-α-D-galactopyranose	Generator
N-Acetyl-a-D-galactosamine 1-phosphate	Generator
N-Acetyl-a-D-galactosamine 1-phosphoric acid	Generator
N-Acetyl-alpha-D-galactosamine 1-phosphoric acid	Generator
N-Acetyl-α-D-galactosamine 1-phosphate	Generator
N-Acetyl-α-D-galactosamine 1-phosphoric acid	Generator

Chemical Formula

C₈H₁₆NO₉P

Average Molecular Weight

301.1877

Monoisotopic Molecular Weight

301.056267627

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(O)=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP(O)(O)=O

InChI Identifier

InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6+,7-,8-/m1/s1

InChI Key

FZLJPEPAYPUMMR-JAJWTYFOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-acyl-alpha-hexosamines

Alternative Parents

Substituents

N-acyl-alpha-hexosamine
Hexose monosaccharide
Monosaccharide phosphate
Monoalkyl phosphate
Monosaccharide
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Alkyl phosphate
Acetamide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Primary alcohol
Carbonyl group
Organonitrogen compound
Organic oxide
Alcohol
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

N-acetyl-D-galactosamine 1-phosphate (CHEBI:44313 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0059626)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	24.3 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-3.3	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	0.79	ChemAxon
pKa (Strongest Basic)	1.59	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	169.27 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	58.42 m³·mol⁻¹	ChemAxon
Polarizability	25.18 Å³	ChemAxon
Number of Rings	1	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

HMDB0059626

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

C18060

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4369589

PDB ID

NG1

ChEBI ID

44313

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-acetyl-alpha-D-galactosamine 1-phosphate (CFc000040134)

MOL for CFc000040134 (N-acetyl-alpha-D-galactosamine 1-phosphate)

3D MOL for CFc000040134 (N-acetyl-alpha-D-galactosamine 1-phosphate)

3D SDF for CFc000040134 (N-acetyl-alpha-D-galactosamine 1-phosphate)

3D-SDF for CFc000040134 (N-acetyl-alpha-D-galactosamine 1-phosphate)

PDB for CFc000040134 (N-acetyl-alpha-D-galactosamine 1-phosphate)

3D PDB for CFc000040134 (N-acetyl-alpha-D-galactosamine 1-phosphate)

SMILES for CFc000040134 (N-acetyl-alpha-D-galactosamine 1-phosphate)

INCHI for CFc000040134 (N-acetyl-alpha-D-galactosamine 1-phosphate)

Structure for CFc000040134 (N-acetyl-alpha-D-galactosamine 1-phosphate)

3D Structure for CFc000040134 (N-acetyl-alpha-D-galactosamine 1-phosphate)