ChemFOnt: Showing chemical card for 2-amino-3-({5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl}-C-hydroxycarbonimidoyl)propanoic acid (CFc000139877)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:15:41 UTC

Chemfont ID

CFc000139877

Molecule Identification

Common Name

2-amino-3-({5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl}-C-hydroxycarbonimidoyl)propanoic acid

Definition

2-amino-3-({5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl}-C-hydroxycarbonimidoyl)propanoic acid belongs to the class of organic compounds known as glycosyl-amino acids. Glycosyl-amino acids are compounds consisting of saccharide linked through a glycosyl linkage (O-, N-, or S-) to an amino acid. Based on a literature review very few articles have been published on 2-amino-3-({5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl}-C-hydroxycarbonimidoyl)propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-3-({5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl}-C-hydroxycarbonimidoyl)propanoate	Generator
2-Amino-3-({5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-(sulphooxy)oxan-2-yl}-C-hydroxycarbonimidoyl)propanoate	Generator
2-Amino-3-({5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-(sulphooxy)oxan-2-yl}-C-hydroxycarbonimidoyl)propanoic acid	Generator

Chemical Formula

C₁₂H₂₁N₃O₁₁S

Average Molecular Weight

415.37

Monoisotopic Molecular Weight

415.089679682

IUPAC Name

2-amino-3-({5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl}-C-hydroxycarbonimidoyl)propanoic acid

Traditional Name

2-amino-3-({5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl}-C-hydroxycarbonimidoyl)propanoic acid

CAS Registry Number

Not Available

SMILES

CC(O)=NC1C(OC(CO)C(O)C1OS(O)(=O)=O)N=C(O)CC(N)C(O)=O

InChI Identifier

InChI=1S/C12H21N3O11S/c1-4(17)14-8-10(26-27(22,23)24)9(19)6(3-16)25-11(8)15-7(18)2-5(13)12(20)21/h5-6,8-11,16,19H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,20,21)(H,22,23,24)

InChI Key

RQKZLUVFDDYRBY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosyl-amino acids. Glycosyl-amino acids are compounds consisting of saccharide linked through a glycosyl linkage (O-, N-, or S-) to an amino acid.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glycosyl-amino acids

Alternative Parents

Substituents

Glycosyl-amino-acid
Fatty n-acyl glycoside
Asparagine or derivatives
Hexose monosaccharide
Sulfated fatty acid
Alpha-amino acid
Alpha-amino acid or derivatives
Heterocyclic fatty acid
Hydroxy fatty acid
Fatty amide
Monosaccharide
N-acyl-amine
Oxane
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Fatty acid
Fatty acyl
Acetamide
Organic sulfuric acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Amino acid
Organoheterocyclic compound
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Alcohol
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Amine
Carbonyl group
Organic oxygen compound
Primary alcohol
Primary amine
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	13 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-4.4	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	9.61	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	241.79 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	83.05 m³·mol⁻¹	ChemAxon
Polarizability	37.31 Å³	ChemAxon
Number of Rings	1	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

HMDB0159469

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-amino-3-({5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl}-C-hydroxycarbonimidoyl)propanoic acid (CFc000139877)

MOL for CFc000139877 (2-amino-3-({5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl}-C-hydroxycarbonimidoyl)propanoic acid)

3D MOL for CFc000139877 (2-amino-3-({5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl}-C-hydroxycarbonimidoyl)propanoic acid)

3D SDF for CFc000139877 (2-amino-3-({5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl}-C-hydroxycarbonimidoyl)propanoic acid)

3D-SDF for CFc000139877 (2-amino-3-({5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl}-C-hydroxycarbonimidoyl)propanoic acid)

PDB for CFc000139877 (2-amino-3-({5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl}-C-hydroxycarbonimidoyl)propanoic acid)

3D PDB for CFc000139877 (2-amino-3-({5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl}-C-hydroxycarbonimidoyl)propanoic acid)

SMILES for CFc000139877 (2-amino-3-({5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl}-C-hydroxycarbonimidoyl)propanoic acid)

INCHI for CFc000139877 (2-amino-3-({5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl}-C-hydroxycarbonimidoyl)propanoic acid)

Structure for CFc000139877 (2-amino-3-({5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl}-C-hydroxycarbonimidoyl)propanoic acid)

3D Structure for CFc000139877 (2-amino-3-({5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl}-C-hydroxycarbonimidoyl)propanoic acid)