ChemFOnt: Showing chemical card for N-acetyl-O-acetylneuraminate (CFc000040932)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:42:40 UTC

Chemfont ID

CFc000040932

Molecule Identification

Common Name

N-acetyl-O-acetylneuraminate

Definition

This compound belongs to the family of Neuraminic Acid Derivatives. These are compounds containingor dervivated from a neuraminic acid moeity (5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic acid), which is a 9-carbon monosaccharide.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-Acetyl-O-acetylneuraminic acid	Generator

Chemical Formula

C₁₃H₂₁NO₁₀

Average Molecular Weight

351.3065

Monoisotopic Molecular Weight

351.116545897

IUPAC Name

(2S,4S,5R,6R)-6-[(2R)-3-(acetyloxy)-1,2-dihydroxypropyl]-2,4-dihydroxy-5-[(1-hydroxyethylidene)amino]oxane-2-carboxylic acid

Traditional Name

N-acetyl-O-acetylneuraminate

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@@H](O)C(O)[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1N=C(C)O)C(O)=O

InChI Identifier

InChI=1S/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/t7-,8+,9+,10?,11+,13-/m0/s1

InChI Key

NYWZBRWKDRMPAS-CQYNJFSHSA-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
Pyran
Oxane
Carboxylic acid ester
Hemiacetal
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Carbonyl group
Alcohol
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0060492)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	53 g/L	ALOGPS
logP	-2	ALOGPS
logP	-2.7	ChemAxon
logS	-0.82	ALOGPS
pKa (Strongest Acidic)	2.88	ChemAxon
pKa (Strongest Basic)	2.06	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	186.34 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	73.45 m³·mol⁻¹	ChemAxon
Polarizability	32.78 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

HMDB0060492

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

11953823

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-acetyl-O-acetylneuraminate (CFc000040932)

MOL for CFc000040932 (N-acetyl-O-acetylneuraminate)

3D MOL for CFc000040932 (N-acetyl-O-acetylneuraminate)

3D SDF for CFc000040932 (N-acetyl-O-acetylneuraminate)

3D-SDF for CFc000040932 (N-acetyl-O-acetylneuraminate)

PDB for CFc000040932 (N-acetyl-O-acetylneuraminate)

3D PDB for CFc000040932 (N-acetyl-O-acetylneuraminate)

SMILES for CFc000040932 (N-acetyl-O-acetylneuraminate)

INCHI for CFc000040932 (N-acetyl-O-acetylneuraminate)

Structure for CFc000040932 (N-acetyl-O-acetylneuraminate)

3D Structure for CFc000040932 (N-acetyl-O-acetylneuraminate)