ChemFOnt: Showing chemical card for 2-({3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl}oxy)-3-hydroxy-4-oxo-3,4-dihydro-2H-pyran-6-carboxylic acid (CFc000141129)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:17:27 UTC

Chemfont ID

CFc000141129

Molecule Identification

Common Name

2-({3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl}oxy)-3-hydroxy-4-oxo-3,4-dihydro-2H-pyran-6-carboxylic acid

Definition

2-({3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl}oxy)-3-hydroxy-4-oxo-3,4-dihydro-2H-pyran-6-carboxylic acid 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. Based on a literature review very few articles have been published on 2-({3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl}oxy)-3-hydroxy-4-oxo-3,4-dihydro-2H-pyran-6-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-({3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl}oxy)-3-hydroxy-4-oxo-3,4-dihydro-2H-pyran-6-carboxylate	Generator

Chemical Formula

C₂₀H₂₇NO₁₇

Average Molecular Weight

553.426

Monoisotopic Molecular Weight

553.127898413

IUPAC Name

2-({3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl}oxy)-3-hydroxy-4-oxo-3,4-dihydro-2H-pyran-6-carboxylic acid

Traditional Name

6-({3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl}oxy)-5-hydroxy-4-oxo-5,6-dihydropyran-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(O)=NC1C(O)OC(CO)C(OC2OC(C(O)C(O)C2O)C(O)=O)C1OC1OC(=CC(=O)C1O)C(O)=O

InChI Identifier

InChI=1S/C20H27NO17/c1-4(23)21-8-14(37-19-9(25)5(24)2-6(35-19)16(29)30)13(7(3-22)34-18(8)33)36-20-12(28)10(26)11(27)15(38-20)17(31)32/h2,7-15,18-20,22,25-28,33H,3H2,1H3,(H,21,23)(H,29,30)(H,31,32)

InChI Key

KHRBUZOTUFIERW-UHFFFAOYSA-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
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Dihydropyranone
Dicarboxylic acid or derivatives
Hydroxy acid
Oxane
Pyran
Vinylogous ester
Cyclic ketone
Secondary alcohol
Hemiacetal
Ketone
Polyol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Acetal
Oxacycle
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Organic 1,3-dipolar compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Alcohol
Primary alcohol
Carbonyl group
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	15.7 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-3.9	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	2.19	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	291.79 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	111.7 m³·mol⁻¹	ChemAxon
Polarizability	49.2 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0160721

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 2-({3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl}oxy)-3-hydroxy-4-oxo-3,4-dihydro-2H-pyran-6-carboxylic acid (CFc000141129)

MOL for CFc000141129 (2-({3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl}oxy)-3-hydroxy-4-oxo-3,4-dihydro-2H-pyran-6-carboxylic acid)

3D MOL for CFc000141129 (2-({3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl}oxy)-3-hydroxy-4-oxo-3,4-dihydro-2H-pyran-6-carboxylic acid)

3D SDF for CFc000141129 (2-({3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl}oxy)-3-hydroxy-4-oxo-3,4-dihydro-2H-pyran-6-carboxylic acid)

3D-SDF for CFc000141129 (2-({3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl}oxy)-3-hydroxy-4-oxo-3,4-dihydro-2H-pyran-6-carboxylic acid)

PDB for CFc000141129 (2-({3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl}oxy)-3-hydroxy-4-oxo-3,4-dihydro-2H-pyran-6-carboxylic acid)

3D PDB for CFc000141129 (2-({3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl}oxy)-3-hydroxy-4-oxo-3,4-dihydro-2H-pyran-6-carboxylic acid)

SMILES for CFc000141129 (2-({3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl}oxy)-3-hydroxy-4-oxo-3,4-dihydro-2H-pyran-6-carboxylic acid)

INCHI for CFc000141129 (2-({3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl}oxy)-3-hydroxy-4-oxo-3,4-dihydro-2H-pyran-6-carboxylic acid)

Structure for CFc000141129 (2-({3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl}oxy)-3-hydroxy-4-oxo-3,4-dihydro-2H-pyran-6-carboxylic acid)

3D Structure for CFc000141129 (2-({3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl}oxy)-3-hydroxy-4-oxo-3,4-dihydro-2H-pyran-6-carboxylic acid)