ChemFOnt: Showing chemical card for N-{5-[({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-[(sulfooxy)methyl]oxan-2-yl}methoxy)methyl]-2-[({4,6-dihydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl}methoxy)methyl]-4-hydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid (CFc000167846)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 00:02:06 UTC

Chemfont ID

CFc000167846

Molecule Identification

Common Name

Definition

N-{5-[({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-[(sulfooxy)methyl]oxan-2-yl}methoxy)methyl]-2-[({4,6-dihydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl}methoxy)methyl]-4-hydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. Based on a literature review very few articles have been published on N-{5-[({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-[(sulfooxy)methyl]oxan-2-yl}methoxy)methyl]-2-[({4,6-dihydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl}methoxy)methyl]-4-hydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₂₈H₄₉N₃O₁₉S

Average Molecular Weight

763.76

Monoisotopic Molecular Weight

763.268097544

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(O)=NC1C(O)OC(CO)C(COCC2OC(CO)C(COCC3OC(COS(O)(=O)=O)C(O)C(O)C3N=C(C)O)C(O)C2N=C(C)O)C1O

InChI Identifier

InChI=1S/C28H49N3O19S/c1-11(34)29-21-18(8-46-7-15-17(5-33)50-28(41)23(25(15)38)31-13(3)36)48-16(4-32)14(24(21)37)6-45-9-19-22(30-12(2)35)27(40)26(39)20(49-19)10-47-51(42,43)44/h14-28,32-33,37-41H,4-10H2,1-3H3,(H,29,34)(H,30,35)(H,31,36)(H,42,43,44)

InChI Key

JHTXJBKYVNECBS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glycosyl compounds

Alternative Parents

Substituents

C-glycosyl compound
Monosaccharide
Oxane
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Hemiacetal
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Primary alcohol
Organic nitrogen compound
Alcohol
Organopnictogen 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	6.25 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-7.1	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	2.37	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	349.13 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	165.25 m³·mol⁻¹	ChemAxon
Polarizability	75.03 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

HMDB0187582

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-{5-[({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-[(sulfooxy)methyl]oxan-2-yl}methoxy)methyl]-2-[({4,6-dihydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl}methoxy)methyl]-4-hydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid (CFc000167846)

MOL for CFc000167846 (N-{5-[({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-[(sulfooxy)methyl]oxan-2-yl}methoxy)methyl]-2-[({4,6-dihydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl}methoxy)methyl]-4-hydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid)

3D MOL for CFc000167846 (N-{5-[({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-[(sulfooxy)methyl]oxan-2-yl}methoxy)methyl]-2-[({4,6-dihydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl}methoxy)methyl]-4-hydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid)

3D SDF for CFc000167846 (N-{5-[({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-[(sulfooxy)methyl]oxan-2-yl}methoxy)methyl]-2-[({4,6-dihydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl}methoxy)methyl]-4-hydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid)

3D-SDF for CFc000167846 (N-{5-[({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-[(sulfooxy)methyl]oxan-2-yl}methoxy)methyl]-2-[({4,6-dihydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl}methoxy)methyl]-4-hydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid)

PDB for CFc000167846 (N-{5-[({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-[(sulfooxy)methyl]oxan-2-yl}methoxy)methyl]-2-[({4,6-dihydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl}methoxy)methyl]-4-hydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid)

3D PDB for CFc000167846 (N-{5-[({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-[(sulfooxy)methyl]oxan-2-yl}methoxy)methyl]-2-[({4,6-dihydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl}methoxy)methyl]-4-hydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid)

SMILES for CFc000167846 (N-{5-[({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-[(sulfooxy)methyl]oxan-2-yl}methoxy)methyl]-2-[({4,6-dihydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl}methoxy)methyl]-4-hydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid)

INCHI for CFc000167846 (N-{5-[({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-[(sulfooxy)methyl]oxan-2-yl}methoxy)methyl]-2-[({4,6-dihydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl}methoxy)methyl]-4-hydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid)

Structure for CFc000167846 (N-{5-[({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-[(sulfooxy)methyl]oxan-2-yl}methoxy)methyl]-2-[({4,6-dihydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl}methoxy)methyl]-4-hydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid)

3D Structure for CFc000167846 (N-{5-[({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-[(sulfooxy)methyl]oxan-2-yl}methoxy)methyl]-2-[({4,6-dihydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl}methoxy)methyl]-4-hydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid)