ChemFOnt: Showing chemical card for 6-amino-2-(N-hydroxy{3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}amino)hexanoic acid (CFc000140908)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:17:08 UTC

Chemfont ID

CFc000140908

Molecule Identification

Common Name

6-amino-2-(N-hydroxy{3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}amino)hexanoic acid

Definition

6-amino-2-(N-hydroxy{3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}amino)hexanoic acid belongs to the class of organic compounds known as glycosyl-amino acids. Glycosyl-amino acids are compounds consisting of saccharide linked through a glycosyl linkage (O-, N-, or S-) to an amino acid. Based on a literature review very few articles have been published on 6-amino-2-(N-hydroxy{3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}amino)hexanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-Amino-2-(N-hydroxy{3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}amino)hexanoate	Generator
6-Amino-2-(N-hydroxy{3,4,5-trihydroxy-6-[(sulphooxy)methyl]oxan-2-yl}amino)hexanoate	Generator
6-Amino-2-(N-hydroxy{3,4,5-trihydroxy-6-[(sulphooxy)methyl]oxan-2-yl}amino)hexanoic acid	Generator

Chemical Formula

C₁₂H₂₄N₂O₁₁S

Average Molecular Weight

404.39

Monoisotopic Molecular Weight

404.110080775

IUPAC Name

6-amino-2-(N-hydroxy{3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}amino)hexanoic acid

Traditional Name

6-amino-2-(N-hydroxy{3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}amino)hexanoic acid

CAS Registry Number

Not Available

SMILES

NCCCCC(N(O)C1OC(COS(O)(=O)=O)C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C12H24N2O11S/c13-4-2-1-3-6(12(18)19)14(20)11-10(17)9(16)8(15)7(25-11)5-24-26(21,22)23/h6-11,15-17,20H,1-5,13H2,(H,18,19)(H,21,22,23)

InChI Key

OGSBFYBATYFAPR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosyl-amino acids. Glycosyl-amino acids are compounds consisting of saccharide linked through a glycosyl linkage (O-, N-, or S-) to an amino acid.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glycosyl-amino acids

Alternative Parents

Substituents

Glycosyl-amino-acid
Hexose monosaccharide
Glycosyl compound
Sulfated fatty acid
N-glycosyl compound
N-hydroxyl-alpha-amino acid
Alpha-amino acid or derivatives
Monosaccharide sulfate
Medium-chain fatty acid
Amino fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Oxane
Monosaccharide
Sulfuric acid monoester
Alkyl sulfate
Sulfuric acid ester
Fatty acid
Fatty acyl
Sulfate-ester
Organic sulfuric acid or derivatives
Secondary alcohol
Amino acid
Carboxylic acid
Oxacycle
N-organohydroxylamine
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Primary aliphatic amine
Organic oxygen compound
Primary amine
Carbonyl group
Organonitrogen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	42.5 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-4	ChemAxon
logS	-0.98	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	10.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	220.31 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	82 m³·mol⁻¹	ChemAxon
Polarizability	36.91 Å³	ChemAxon
Number of Rings	1	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

HMDB0160500

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

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-amino-2-(N-hydroxy{3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}amino)hexanoic acid (CFc000140908)

MOL for CFc000140908 (6-amino-2-(N-hydroxy{3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}amino)hexanoic acid)

3D MOL for CFc000140908 (6-amino-2-(N-hydroxy{3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}amino)hexanoic acid)

3D SDF for CFc000140908 (6-amino-2-(N-hydroxy{3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}amino)hexanoic acid)

3D-SDF for CFc000140908 (6-amino-2-(N-hydroxy{3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}amino)hexanoic acid)

PDB for CFc000140908 (6-amino-2-(N-hydroxy{3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}amino)hexanoic acid)

3D PDB for CFc000140908 (6-amino-2-(N-hydroxy{3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}amino)hexanoic acid)

SMILES for CFc000140908 (6-amino-2-(N-hydroxy{3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}amino)hexanoic acid)

INCHI for CFc000140908 (6-amino-2-(N-hydroxy{3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}amino)hexanoic acid)

Structure for CFc000140908 (6-amino-2-(N-hydroxy{3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}amino)hexanoic acid)

3D Structure for CFc000140908 (6-amino-2-(N-hydroxy{3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}amino)hexanoic acid)