ChemFOnt: Showing chemical card for 6-[(3-{[4-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4,5-trihydroxy-6-oxohexyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000139476)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:15:07 UTC

Chemfont ID

CFc000139476

Molecule Identification

Common Name

Definition

6-[(3-{[4-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4,5-trihydroxy-6-oxohexyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Based on a literature review very few articles have been published on 6-[(3-{[4-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4,5-trihydroxy-6-oxohexyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₂₆H₄₃NO₂₂

Average Molecular Weight

721.615

Monoisotopic Molecular Weight

721.227672029

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(O)=NC1C(OC2C(O)C(CO)OC(OC(C(O)COC3OC(C(O)C(O)C3O)C(O)=O)C(O)C(O)C=O)C2O)OC(CO)C(O)C1O

InChI Identifier

InChI=1S/C26H43NO22/c1-6(31)27-11-15(37)13(35)9(3-29)45-24(11)48-21-14(36)10(4-30)46-26(19(21)41)47-20(12(34)7(32)2-28)8(33)5-44-25-18(40)16(38)17(39)22(49-25)23(42)43/h2,7-22,24-26,29-30,32-41H,3-5H2,1H3,(H,27,31)(H,42,43)

InChI Key

PBWKYZBCOPZGBC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Fatty acyl glycoside
N-acyl-alpha-hexosamine
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Hydroxy acid
Pyran
Beta-hydroxy aldehyde
Oxane
Fatty acyl
Alpha-hydroxyaldehyde
Secondary alcohol
Acetal
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Polyol
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Carbonyl group
Alcohol
Aldehyde
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	127 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-8	ChemAxon
logS	-0.75	ALOGPS
pKa (Strongest Acidic)	3.14	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	385.1 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	146.08 m³·mol⁻¹	ChemAxon
Polarizability	66.23 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

HMDB0159068

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-[(3-{[4-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4,5-trihydroxy-6-oxohexyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000139476)

MOL for CFc000139476 (6-[(3-{[4-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4,5-trihydroxy-6-oxohexyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000139476 (6-[(3-{[4-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4,5-trihydroxy-6-oxohexyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000139476 (6-[(3-{[4-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4,5-trihydroxy-6-oxohexyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000139476 (6-[(3-{[4-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4,5-trihydroxy-6-oxohexyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000139476 (6-[(3-{[4-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4,5-trihydroxy-6-oxohexyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000139476 (6-[(3-{[4-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4,5-trihydroxy-6-oxohexyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000139476 (6-[(3-{[4-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4,5-trihydroxy-6-oxohexyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000139476 (6-[(3-{[4-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4,5-trihydroxy-6-oxohexyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000139476 (6-[(3-{[4-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4,5-trihydroxy-6-oxohexyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000139476 (6-[(3-{[4-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4,5-trihydroxy-6-oxohexyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)