ChemFOnt: Showing chemical card for beta-D-ribosylnicotinate (CFc000284056)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:37:53 UTC

Chemfont ID

CFc000284056

Molecule Identification

Common Name

beta-D-ribosylnicotinate

Definition

beta-d-ribosylnicotinate is slightly soluble (in water) and a moderately acidic compound (based on its pKa). beta-d-ribosylnicotinate can be found in a number of food items such as turnip, chanterelle, garland chrysanthemum, and canola, which makes beta-d-ribosylnicotinate a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
b-D-Ribosylnicotinate	Generator
b-D-Ribosylnicotinic acid	Generator
beta-D-Ribosylnicotinic acid	Generator
Β-D-ribosylnicotinate	Generator
Β-D-ribosylnicotinic acid	Generator

Chemical Formula

C₁₁H₁₃NO₆

Average Molecular Weight

255.226

Monoisotopic Molecular Weight

255.074287143

IUPAC Name

1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1λ⁵-pyridin-1-ylium-3-carboxylate

Traditional Name

1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1λ⁵-pyridin-1-ylium-3-carboxylate

CAS Registry Number

Not Available

SMILES

OCC1OC(C(O)C1O)[N+]1=CC(=CC=C1)C([O-])=O

InChI Identifier

InChI=1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2

InChI Key

PUEDDPCUCPRQNY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glycosylamines

Alternative Parents

Substituents

N-glycosyl compound
Pentose monosaccharide
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Alkaloid or derivatives
Monosaccharide
Pyridine
Pyridinium
Vinylogous amide
Tetrahydrofuran
Heteroaromatic compound
Secondary alcohol
Carboxylic acid salt
Organoheterocyclic compound
Oxacycle
Azacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic salt
Organopnictogen compound
Organonitrogen compound
Alcohol
Primary alcohol
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organic zwitterion
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

a small molecule (CPD-8259 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	9.17 g/L	ALOGPS
logP	-2	ALOGPS
logP	-5.3	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	2.76	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.93 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	69.85 m³·mol⁻¹	ChemAxon
Polarizability	24.08 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0304540

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031293

KNApSAcK ID

Not Available

Chemspider ID

21211066

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25203005

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for beta-D-ribosylnicotinate (CFc000284056)

MOL for CFc000284056 (beta-D-ribosylnicotinate)

3D MOL for CFc000284056 (beta-D-ribosylnicotinate)

3D SDF for CFc000284056 (beta-D-ribosylnicotinate)

3D-SDF for CFc000284056 (beta-D-ribosylnicotinate)

PDB for CFc000284056 (beta-D-ribosylnicotinate)

3D PDB for CFc000284056 (beta-D-ribosylnicotinate)

SMILES for CFc000284056 (beta-D-ribosylnicotinate)

INCHI for CFc000284056 (beta-D-ribosylnicotinate)

Structure for CFc000284056 (beta-D-ribosylnicotinate)

3D Structure for CFc000284056 (beta-D-ribosylnicotinate)