ChemFOnt: Showing chemical card for N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-4,5-dihydroxy-6-[(sulfooxy)methyl]oxan-3-yl)ethanimidic acid (CFc000139485)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:15:08 UTC

Chemfont ID

CFc000139485

Molecule Identification

Common Name

N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-4,5-dihydroxy-6-[(sulfooxy)methyl]oxan-3-yl)ethanimidic acid

Definition

N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-4,5-dihydroxy-6-[(sulfooxy)methyl]oxan-3-yl)ethanimidic acid belongs to the class of organic compounds known as oligosaccharide sulfates. These are carbohydrates containing between 3 and 9 sugar units, one of which bear one or more sulfate groups. Based on a literature review very few articles have been published on N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-4,5-dihydroxy-6-[(sulfooxy)methyl]oxan-3-yl)ethanimidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-4,5-dihydroxy-6-[(sulfooxy)methyl]oxan-3-yl)ethanimidate	Generator
N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-4,5-dihydroxy-6-[(sulphooxy)methyl]oxan-3-yl)ethanimidate	Generator
N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-4,5-dihydroxy-6-[(sulphooxy)methyl]oxan-3-yl)ethanimidic acid	Generator

Chemical Formula

C₂₀H₃₅NO₁₉S

Average Molecular Weight

625.55

Monoisotopic Molecular Weight

625.152399085

IUPAC Name

N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-4,5-dihydroxy-6-[(sulfooxy)methyl]oxan-3-yl)ethanimidic acid

Traditional Name

N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-4,5-dihydroxy-6-[(sulfooxy)methyl]oxan-3-yl)ethanimidic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H35NO19S/c1-6(25)21-11-15(31)13(29)10(5-36-41(33,34)35)38-19(11)40-18-14(30)9(4-24)37-20(16(18)32)39-17(8(27)3-23)12(28)7(26)2-22/h2,7-20,23-24,26-32H,3-5H2,1H3,(H,21,25)(H,33,34,35)

InChI Key

NKDQNCLBWWOVQJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharide sulfates. These are carbohydrates containing between 3 and 9 sugar units, one of which bear one or more sulfate groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharide sulfates

Alternative Parents

Substituents

Oligosaccharide sulfate
Fatty acyl glycoside
N-acyl-alpha-hexosamine
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Beta-hydroxy aldehyde
Fatty acyl
Oxane
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Alpha-hydroxyaldehyde
Organic sulfuric acid or derivatives
Secondary alcohol
Acetal
Carboximidic acid
Carboximidic acid derivative
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Organic oxide
Aldehyde
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Carbonyl group
Alcohol
Primary alcohol
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	140 g/L	ALOGPS
logP	-2	ALOGPS
logP	-8.4	ChemAxon
logS	-0.65	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	332.25 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	123.79 m³·mol⁻¹	ChemAxon
Polarizability	56.52 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

HMDB0159077

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 N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-4,5-dihydroxy-6-[(sulfooxy)methyl]oxan-3-yl)ethanimidic acid (CFc000139485)

MOL for CFc000139485 (N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-4,5-dihydroxy-6-[(sulfooxy)methyl]oxan-3-yl)ethanimidic acid)

3D MOL for CFc000139485 (N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-4,5-dihydroxy-6-[(sulfooxy)methyl]oxan-3-yl)ethanimidic acid)

3D SDF for CFc000139485 (N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-4,5-dihydroxy-6-[(sulfooxy)methyl]oxan-3-yl)ethanimidic acid)

3D-SDF for CFc000139485 (N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-4,5-dihydroxy-6-[(sulfooxy)methyl]oxan-3-yl)ethanimidic acid)

PDB for CFc000139485 (N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-4,5-dihydroxy-6-[(sulfooxy)methyl]oxan-3-yl)ethanimidic acid)

3D PDB for CFc000139485 (N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-4,5-dihydroxy-6-[(sulfooxy)methyl]oxan-3-yl)ethanimidic acid)

SMILES for CFc000139485 (N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-4,5-dihydroxy-6-[(sulfooxy)methyl]oxan-3-yl)ethanimidic acid)

INCHI for CFc000139485 (N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-4,5-dihydroxy-6-[(sulfooxy)methyl]oxan-3-yl)ethanimidic acid)

Structure for CFc000139485 (N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-4,5-dihydroxy-6-[(sulfooxy)methyl]oxan-3-yl)ethanimidic acid)

3D Structure for CFc000139485 (N-(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-4,5-dihydroxy-6-[(sulfooxy)methyl]oxan-3-yl)ethanimidic acid)