ChemFOnt: Showing chemical card for beta-nicotinate D-ribonucleotide (CFc000284059)

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

CFc000284059

Molecule Identification

Common Name

beta-nicotinate D-ribonucleotide

Definition

beta-nicotinate d-ribonucleotide is a member of the class of compounds known as nicotinic acid nucleotides. Nicotinic acid nucleotides are pyridine nucleotides, in which the pyridine base is nicotinic acid or a derivative thereof. beta-nicotinate d-ribonucleotide is soluble (in water) and a moderately acidic compound (based on its pKa). beta-nicotinate d-ribonucleotide can be found in a number of food items such as asian pear, common verbena, small-leaf linden, and pepper (spice), which makes beta-nicotinate d-ribonucleotide a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
b-Nicotinate D-ribonucleotide	Generator
b-Nicotinic acid D-ribonucleotide	Generator
beta-Nicotinic acid D-ribonucleotide	Generator
Β-nicotinate D-ribonucleotide	Generator
Β-nicotinic acid D-ribonucleotide	Generator

Chemical Formula

C₁₁H₁₂NO₉P

Average Molecular Weight

333.19

Monoisotopic Molecular Weight

333.026065128

IUPAC Name

1-{3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl}-1λ⁵-pyridin-1-ylium-3-carboxylate

Traditional Name

1-{3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl}-1λ⁵-pyridin-1-ylium-3-carboxylate

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OC1COP([O-])([O-])=O)[N+]1=CC(=CC=C1)C([O-])=O

InChI Identifier

InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p-2

InChI Key

JOUIQRNQJGXQDC-UHFFFAOYSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nicotinic acid nucleotides. These are pyridine nucleotides, in which the pyridine base is nicotinic acid or a derivative thereof.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyridine nucleotides

Sub Class

Nicotinic acid nucleotides

Direct Parent

Nicotinic acid nucleotides

Alternative Parents

Substituents

Nicotinic-acid-nucleotide
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Pentose monosaccharide
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Alkaloid or derivatives
Monosaccharide
Organic phosphoric acid derivative
Alkyl phosphate
Pyridinium
Pyridine
Phosphoric acid ester
Vinylogous amide
Tetrahydrofuran
Heteroaromatic compound
Carboxylic acid salt
Secondary alcohol
1,2-diol
Organoheterocyclic compound
Azacycle
Carboxylic acid
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic salt
Alcohol
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic anion
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

a small molecule (NICOTINATE_NUCLEOTIDE )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	12.7 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-5.4	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	1.2	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	166.12 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	78.48 m³·mol⁻¹	ChemAxon
Polarizability	28.24 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

HMDB0304543

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031300

KNApSAcK ID

Not Available

Chemspider ID

24785392

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25245903

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for beta-nicotinate D-ribonucleotide (CFc000284059)

MOL for CFc000284059 (beta-nicotinate D-ribonucleotide)

3D MOL for CFc000284059 (beta-nicotinate D-ribonucleotide)

3D SDF for CFc000284059 (beta-nicotinate D-ribonucleotide)

3D-SDF for CFc000284059 (beta-nicotinate D-ribonucleotide)

PDB for CFc000284059 (beta-nicotinate D-ribonucleotide)

3D PDB for CFc000284059 (beta-nicotinate D-ribonucleotide)

SMILES for CFc000284059 (beta-nicotinate D-ribonucleotide)

INCHI for CFc000284059 (beta-nicotinate D-ribonucleotide)

Structure for CFc000284059 (beta-nicotinate D-ribonucleotide)

3D Structure for CFc000284059 (beta-nicotinate D-ribonucleotide)