ChemFOnt: Showing chemical card for monophospho-n-acetylneuraminic acid (CFc000234395)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:05:14 UTC

Chemfont ID

CFc000234395

Molecule Identification

Common Name

monophospho-n-acetylneuraminic acid

Definition

monophospho-n-acetylneuraminic 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 a significant number of articles have been published on monophospho-n-acetylneuraminic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Monophospho-N-acetylneuraminate	Generator

Chemical Formula

C₁₁H₂₀NO₁₂P

Average Molecular Weight

389.25

Monoisotopic Molecular Weight

389.072312086

IUPAC Name

5-acetamido-4-hydroxy-2-(phosphonooxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

Traditional Name

5-acetamido-4-hydroxy-2-(phosphonooxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C11H20NO12P/c1-4(14)12-7-5(15)2-11(10(18)19,24-25(20,21)22)23-9(7)8(17)6(16)3-13/h5-9,13,15-17H,2-3H2,1H3,(H,12,14)(H,18,19)(H2,20,21,22)

InChI Key

KRHRWPPVNXJWRG-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
C-glycosyl compound
Glycosyl compound
Monoalkyl phosphate
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Pyran
Alkyl phosphate
Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Organoheterocyclic compound
Carboximidic acid
Carboximidic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organic oxide
Hydrocarbon derivative
Alcohol
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Primary alcohol
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	17.4 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-3.7	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	0.78	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	223.31 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	74.65 m³·mol⁻¹	ChemAxon
Polarizability	32.59 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

HMDB0254870

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

76092156

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for monophospho-n-acetylneuraminic acid (CFc000234395)

MOL for CFc000234395 (monophospho-n-acetylneuraminic acid)

3D MOL for CFc000234395 (monophospho-n-acetylneuraminic acid)

3D SDF for CFc000234395 (monophospho-n-acetylneuraminic acid)

3D-SDF for CFc000234395 (monophospho-n-acetylneuraminic acid)

PDB for CFc000234395 (monophospho-n-acetylneuraminic acid)

3D PDB for CFc000234395 (monophospho-n-acetylneuraminic acid)

SMILES for CFc000234395 (monophospho-n-acetylneuraminic acid)

INCHI for CFc000234395 (monophospho-n-acetylneuraminic acid)

Structure for CFc000234395 (monophospho-n-acetylneuraminic acid)

3D Structure for CFc000234395 (monophospho-n-acetylneuraminic acid)