ChemFOnt: Showing chemical card for 6-[(6-amino-2-{hydroxy[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}hexanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000140906)

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

CFc000140906

Molecule Identification

Common Name

6-[(6-amino-2-{hydroxy[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}hexanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-[(6-amino-2-{hydroxy[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}hexanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic 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-[(6-amino-2-{hydroxy[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}hexanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-[(6-Amino-2-{hydroxy[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}hexanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₈H₃₂N₂O₁₄

Average Molecular Weight

500.454

Monoisotopic Molecular Weight

500.185353718

IUPAC Name

6-[(6-amino-2-{hydroxy[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}hexanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[(6-amino-2-{hydroxy[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}hexanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

NCCCCC(N(O)C1OC(CO)C(O)C(O)C1O)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C18H32N2O14/c19-4-2-1-3-6(20(31)15-12(26)9(23)8(22)7(5-21)32-15)17(30)34-18-13(27)10(24)11(25)14(33-18)16(28)29/h6-15,18,21-27,31H,1-5,19H2,(H,28,29)

InChI Key

ADRIHIJGIQOGGJ-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
Alpha-amino acyl ester of carbohydrate
1-o-glucuronide
O-glucuronide
Alpha-amino acid ester
Glucuronic acid or derivatives
Glycosyl compound
N-glycosyl compound
Alpha-amino acid or derivatives
Beta-hydroxy acid
Fatty acid ester
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Fatty acyl
Oxane
Pyran
Secondary alcohol
Carboxylic acid ester
Amino acid
Polyol
Organoheterocyclic compound
Carboxylic acid
Acetal
N-organohydroxylamine
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Primary aliphatic amine
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Primary alcohol
Primary amine
Amine
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	51 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-7.3	ChemAxon
logS	-0.99	ALOGPS
pKa (Strongest Acidic)	2.88	ChemAxon
pKa (Strongest Basic)	10.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	273.16 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	104.31 m³·mol⁻¹	ChemAxon
Polarizability	46.61 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

HMDB0160498

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-[(6-amino-2-{hydroxy[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}hexanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000140906)

MOL for CFc000140906 (6-[(6-amino-2-{hydroxy[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}hexanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000140906 (6-[(6-amino-2-{hydroxy[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}hexanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000140906 (6-[(6-amino-2-{hydroxy[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}hexanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000140906 (6-[(6-amino-2-{hydroxy[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}hexanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000140906 (6-[(6-amino-2-{hydroxy[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}hexanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000140906 (6-[(6-amino-2-{hydroxy[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}hexanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000140906 (6-[(6-amino-2-{hydroxy[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}hexanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000140906 (6-[(6-amino-2-{hydroxy[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}hexanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000140906 (6-[(6-amino-2-{hydroxy[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}hexanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000140906 (6-[(6-amino-2-{hydroxy[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}hexanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)