ChemFOnt: Showing chemical card for 2-({2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-[(sulfooxy)methyl]oxan-4-yl}oxy)-3-hydroxy-4-oxo-3,4-dihydro-2H-pyran-6-carboxylic acid (CFc000141132)

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

CFc000141132

Molecule Identification

Common Name

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

Definition

2-({2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-[(sulfooxy)methyl]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 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-({2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-[(sulfooxy)methyl]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-({2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-[(sulfooxy)methyl]oxan-4-yl}oxy)-3-hydroxy-4-oxo-3,4-dihydro-2H-pyran-6-carboxylate	Generator
2-({2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-[(sulphooxy)methyl]oxan-4-yl}oxy)-3-hydroxy-4-oxo-3,4-dihydro-2H-pyran-6-carboxylate	Generator
2-({2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-[(sulphooxy)methyl]oxan-4-yl}oxy)-3-hydroxy-4-oxo-3,4-dihydro-2H-pyran-6-carboxylic acid	Generator

Chemical Formula

C₁₄H₁₉NO₁₄S

Average Molecular Weight

457.36

Monoisotopic Molecular Weight

457.05262547

IUPAC Name

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

Traditional Name

6-({2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-[(sulfooxy)methyl]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(COS(O)(=O)=O)C(O)C1OC1OC(=CC(=O)C1O)C(O)=O

InChI Identifier

InChI=1S/C14H19NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,7-11,13-14,18-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)

InChI Key

PTMQJYFYZJRILM-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
Monosaccharide sulfate
Dihydropyranone
Sugar acid
Monosaccharide
Oxane
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Acetamide
Vinylogous ester
Carboxamide group
Hemiacetal
Ketone
Secondary alcohol
Secondary carboxylic acid amide
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Acetal
Hydrocarbon derivative
Organic oxide
Alcohol
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
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	17.1 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-3.9	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	0.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	238.94 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	89.41 m³·mol⁻¹	ChemAxon
Polarizability	39.56 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

HMDB0160724

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-({2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-[(sulfooxy)methyl]oxan-4-yl}oxy)-3-hydroxy-4-oxo-3,4-dihydro-2H-pyran-6-carboxylic acid (CFc000141132)

MOL for CFc000141132 (2-({2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-[(sulfooxy)methyl]oxan-4-yl}oxy)-3-hydroxy-4-oxo-3,4-dihydro-2H-pyran-6-carboxylic acid)

3D MOL for CFc000141132 (2-({2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-[(sulfooxy)methyl]oxan-4-yl}oxy)-3-hydroxy-4-oxo-3,4-dihydro-2H-pyran-6-carboxylic acid)

3D SDF for CFc000141132 (2-({2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-[(sulfooxy)methyl]oxan-4-yl}oxy)-3-hydroxy-4-oxo-3,4-dihydro-2H-pyran-6-carboxylic acid)

3D-SDF for CFc000141132 (2-({2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-[(sulfooxy)methyl]oxan-4-yl}oxy)-3-hydroxy-4-oxo-3,4-dihydro-2H-pyran-6-carboxylic acid)

PDB for CFc000141132 (2-({2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-[(sulfooxy)methyl]oxan-4-yl}oxy)-3-hydroxy-4-oxo-3,4-dihydro-2H-pyran-6-carboxylic acid)

3D PDB for CFc000141132 (2-({2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-[(sulfooxy)methyl]oxan-4-yl}oxy)-3-hydroxy-4-oxo-3,4-dihydro-2H-pyran-6-carboxylic acid)

SMILES for CFc000141132 (2-({2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-[(sulfooxy)methyl]oxan-4-yl}oxy)-3-hydroxy-4-oxo-3,4-dihydro-2H-pyran-6-carboxylic acid)

INCHI for CFc000141132 (2-({2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-[(sulfooxy)methyl]oxan-4-yl}oxy)-3-hydroxy-4-oxo-3,4-dihydro-2H-pyran-6-carboxylic acid)

Structure for CFc000141132 (2-({2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-[(sulfooxy)methyl]oxan-4-yl}oxy)-3-hydroxy-4-oxo-3,4-dihydro-2H-pyran-6-carboxylic acid)

3D Structure for CFc000141132 (2-({2,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-[(sulfooxy)methyl]oxan-4-yl}oxy)-3-hydroxy-4-oxo-3,4-dihydro-2H-pyran-6-carboxylic acid)