ChemFOnt: Showing chemical card for 6-({4,6-dihydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000136235)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:09:39 UTC

Chemfont ID

CFc000136235

Molecule Identification

Common Name

6-({4,6-dihydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-({4,6-dihydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-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 6-({4,6-dihydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-({4,6-dihydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₄H₂₃NO₁₂

Average Molecular Weight

397.333

Monoisotopic Molecular Weight

397.122025185

IUPAC Name

6-({4,6-dihydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-({4,6-dihydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-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)C1O

InChI Identifier

InChI=1S/C14H23NO12/c1-3(17)15-5-6(18)10(4(2-16)25-13(5)24)26-14-9(21)7(19)8(20)11(27-14)12(22)23/h4-11,13-14,16,18-21,24H,2H2,1H3,(H,15,17)(H,22,23)

InChI Key

CTOILUIGUWLSNU-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
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Hydroxy acid
Pyran
Oxane
Acetamide
Carboxamide group
Hemiacetal
Secondary carboxylic acid amide
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Acetal
Polyol
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Primary alcohol
Organonitrogen 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	106 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-3.9	ChemAxon
logS	-0.57	ALOGPS
pKa (Strongest Acidic)	3.19	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	218.96 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	79.83 m³·mol⁻¹	ChemAxon
Polarizability	36.49 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

HMDB0155827

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

78089807

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-({4,6-dihydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000136235)

MOL for CFc000136235 (6-({4,6-dihydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000136235 (6-({4,6-dihydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000136235 (6-({4,6-dihydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000136235 (6-({4,6-dihydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000136235 (6-({4,6-dihydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000136235 (6-({4,6-dihydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000136235 (6-({4,6-dihydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000136235 (6-({4,6-dihydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000136235 (6-({4,6-dihydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000136235 (6-({4,6-dihydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)