ChemFOnt: Showing chemical card for (2S)-6-(1,2-dihydroxy-3-{[2-(sulfooxy)propanoyl]oxy}propyl)-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid (CFc000141853)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:18:26 UTC

Chemfont ID

CFc000141853

Molecule Identification

Common Name

(2S)-6-(1,2-dihydroxy-3-{[2-(sulfooxy)propanoyl]oxy}propyl)-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid

Definition

(2S)-6-(1,2-dihydroxy-3-{[2-(sulfooxy)propanoyl]oxy}propyl)-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid belongs to the class of organic compounds known as neuraminic acids. These are carbohydrate derivatives containing a neuraminic acid moiety. Based on a literature review very few articles have been published on (2S)-6-(1,2-dihydroxy-3-{[2-(sulfooxy)propanoyl]oxy}propyl)-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-6-(1,2-Dihydroxy-3-{[2-(sulfooxy)propanoyl]oxy}propyl)-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylate	Generator
(2S)-6-(1,2-Dihydroxy-3-{[2-(sulphooxy)propanoyl]oxy}propyl)-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylate	Generator
(2S)-6-(1,2-Dihydroxy-3-{[2-(sulphooxy)propanoyl]oxy}propyl)-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid	Generator

Chemical Formula

C₁₄H₂₃NO₁₄S

Average Molecular Weight

461.39

Monoisotopic Molecular Weight

461.083925599

IUPAC Name

(2S)-6-(1,2-dihydroxy-3-{[2-(sulfooxy)propanoyl]oxy}propyl)-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid

Traditional Name

(2S)-6-(1,2-dihydroxy-3-{[2-(sulfooxy)propanoyl]oxy}propyl)-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]C(O)(COC(=O)C([H])(C)OS(O)(=O)=O)C([H])(O)C1([H])O[C@@](O)(CC([H])(O)C1([H])N=C(C)O)C(O)=O

InChI Identifier

InChI=1S/C14H23NO14S/c1-5(29-30(24,25)26)12(20)27-4-8(18)10(19)11-9(15-6(2)16)7(17)3-14(23,28-11)13(21)22/h5,7-11,17-19,23H,3-4H2,1-2H3,(H,15,16)(H,21,22)(H,24,25,26)/t5?,7?,8?,9?,10?,11?,14-/m0/s1

InChI Key

PYIMEZNXNRMIGZ-FBJAXTCASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as neuraminic acids. These are carbohydrate derivatives containing a neuraminic acid moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Neuraminic acids

Alternative Parents

Substituents

Neuraminic acid
C-glucuronide
C-glycosyl compound
Glycosyl compound
Alpha-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Oxane
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Pyran
Organic sulfuric acid or derivatives
Secondary alcohol
Carboxylic acid ester
Hemiacetal
Organic 1,3-dipolar compound
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
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	17.8 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-3.9	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	1.88	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	249.94 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	89.64 m³·mol⁻¹	ChemAxon
Polarizability	39.66 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

HMDB0161445

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 (2S)-6-(1,2-dihydroxy-3-{[2-(sulfooxy)propanoyl]oxy}propyl)-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid (CFc000141853)

MOL for CFc000141853 ((2S)-6-(1,2-dihydroxy-3-{[2-(sulfooxy)propanoyl]oxy}propyl)-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid)

3D MOL for CFc000141853 ((2S)-6-(1,2-dihydroxy-3-{[2-(sulfooxy)propanoyl]oxy}propyl)-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid)

3D SDF for CFc000141853 ((2S)-6-(1,2-dihydroxy-3-{[2-(sulfooxy)propanoyl]oxy}propyl)-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid)

3D-SDF for CFc000141853 ((2S)-6-(1,2-dihydroxy-3-{[2-(sulfooxy)propanoyl]oxy}propyl)-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid)

PDB for CFc000141853 ((2S)-6-(1,2-dihydroxy-3-{[2-(sulfooxy)propanoyl]oxy}propyl)-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid)

3D PDB for CFc000141853 ((2S)-6-(1,2-dihydroxy-3-{[2-(sulfooxy)propanoyl]oxy}propyl)-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid)

SMILES for CFc000141853 ((2S)-6-(1,2-dihydroxy-3-{[2-(sulfooxy)propanoyl]oxy}propyl)-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid)

INCHI for CFc000141853 ((2S)-6-(1,2-dihydroxy-3-{[2-(sulfooxy)propanoyl]oxy}propyl)-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid)

Structure for CFc000141853 ((2S)-6-(1,2-dihydroxy-3-{[2-(sulfooxy)propanoyl]oxy}propyl)-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid)

3D Structure for CFc000141853 ((2S)-6-(1,2-dihydroxy-3-{[2-(sulfooxy)propanoyl]oxy}propyl)-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid)