ChemFOnt: Showing chemical card for 9-O-Acetylneuraminic acid (CFc000235364)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:07:00 UTC

Chemfont ID

CFc000235364

Molecule Identification

Common Name

9-O-Acetylneuraminic acid

Definition

6-[3-(acetyloxy)-1,2-dihydroxypropyl]-5-amino-2,4-dihydroxyoxane-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 6-[3-(acetyloxy)-1,2-dihydroxypropyl]-5-amino-2,4-dihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-[3-(Acetyloxy)-1,2-dihydroxypropyl]-5-amino-2,4-dihydroxyoxane-2-carboxylate	Generator
9-O-Acetylneuraminate	Generator

Chemical Formula

C₁₁H₁₉NO₉

Average Molecular Weight

309.271

Monoisotopic Molecular Weight

309.105981196

IUPAC Name

6-[3-(acetyloxy)-1,2-dihydroxypropyl]-5-amino-2,4-dihydroxyoxane-2-carboxylic acid

Traditional Name

6-[3-(acetyloxy)-1,2-dihydroxypropyl]-5-amino-2,4-dihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(=O)OCC(O)C(O)C1OC(O)(CC(O)C1N)C(O)=O

InChI Identifier

InChI=1S/C11H19NO9/c1-4(13)20-3-6(15)8(16)9-7(12)5(14)2-11(19,21-9)10(17)18/h5-9,14-16,19H,2-3,12H2,1H3,(H,17,18)

InChI Key

BJOZNDRNJJZHPZ-UHFFFAOYSA-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
Delta amino acid or derivatives
C-glycosyl compound
Glycosyl compound
Amino saccharide
Alpha-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Pyran
Oxane
1,3-aminoalcohol
1,2-aminoalcohol
Amino acid or derivatives
Amino acid
Carboxylic acid ester
Hemiacetal
Secondary alcohol
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Amine
Primary aliphatic amine
Primary amine
Organonitrogen compound
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	108 g/L	ALOGPS
logP	-3	ALOGPS
logP	-5.2	ChemAxon
logS	-0.46	ALOGPS
pKa (Strongest Acidic)	2.54	ChemAxon
pKa (Strongest Basic)	8.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	179.77 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	63.49 m³·mol⁻¹	ChemAxon
Polarizability	28.15 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

HMDB0255839

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2516014

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3266376

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 9-O-Acetylneuraminic acid (CFc000235364)

MOL for CFc000235364 (9-O-Acetylneuraminic acid)

3D MOL for CFc000235364 (9-O-Acetylneuraminic acid)

3D SDF for CFc000235364 (9-O-Acetylneuraminic acid)

3D-SDF for CFc000235364 (9-O-Acetylneuraminic acid)

PDB for CFc000235364 (9-O-Acetylneuraminic acid)

3D PDB for CFc000235364 (9-O-Acetylneuraminic acid)

SMILES for CFc000235364 (9-O-Acetylneuraminic acid)

INCHI for CFc000235364 (9-O-Acetylneuraminic acid)

Structure for CFc000235364 (9-O-Acetylneuraminic acid)

3D Structure for CFc000235364 (9-O-Acetylneuraminic acid)