ChemFOnt: Showing chemical card for 2-Deoxy-2,3-dehydro-n-acetyl-neuraminic acid (CFc000225216)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:48:24 UTC

Chemfont ID

CFc000225216

Molecule Identification

Common Name

2-Deoxy-2,3-dehydro-n-acetyl-neuraminic acid

Definition

4-hydroxy-3-[(1-hydroxyethylidene)amino]-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid belongs to the class of organic compounds known as acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl group. Based on a literature review very few articles have been published on 4-hydroxy-3-[(1-hydroxyethylidene)amino]-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Hydroxy-3-[(1-hydroxyethylidene)amino]-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate	Generator
3-Acetamido-4-hydroxy-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate	Generator

Chemical Formula

C₁₁H₁₇NO₈

Average Molecular Weight

291.256

Monoisotopic Molecular Weight

291.095416511

IUPAC Name

3-acetamido-4-hydroxy-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

Traditional Name

5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)-5,6-dihydro-4H-pyran-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(=O)NC1C(O)C=C(OC1C(O)C(O)CO)C(O)=O

InChI Identifier

InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)

InChI Key

JINJZWSZQKHCIP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Acetamides

Alternative Parents

Substituents

Acetamide
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organic nitrogen compound
Primary alcohol
Carbonyl group
Organooxygen compound
Organonitrogen compound
Alcohol
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	65.2 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-3.7	ChemAxon
logS	-0.65	ALOGPS
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.55 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	64.11 m³·mol⁻¹	ChemAxon
Polarizability	27.09 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0245680

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

1498

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1553

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Deoxy-2,3-dehydro-n-acetyl-neuraminic acid (CFc000225216)

MOL for CFc000225216 (2-Deoxy-2,3-dehydro-n-acetyl-neuraminic acid)

3D MOL for CFc000225216 (2-Deoxy-2,3-dehydro-n-acetyl-neuraminic acid)

3D SDF for CFc000225216 (2-Deoxy-2,3-dehydro-n-acetyl-neuraminic acid)

3D-SDF for CFc000225216 (2-Deoxy-2,3-dehydro-n-acetyl-neuraminic acid)

PDB for CFc000225216 (2-Deoxy-2,3-dehydro-n-acetyl-neuraminic acid)

3D PDB for CFc000225216 (2-Deoxy-2,3-dehydro-n-acetyl-neuraminic acid)

SMILES for CFc000225216 (2-Deoxy-2,3-dehydro-n-acetyl-neuraminic acid)

INCHI for CFc000225216 (2-Deoxy-2,3-dehydro-n-acetyl-neuraminic acid)

Structure for CFc000225216 (2-Deoxy-2,3-dehydro-n-acetyl-neuraminic acid)

3D Structure for CFc000225216 (2-Deoxy-2,3-dehydro-n-acetyl-neuraminic acid)