ContaminantDB: Nicotinic acid mononucleotide

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 05:28:51 UTC

Update Date

2016-11-09 01:21:15 UTC

Accession Number

CHEM035089

Identification

Common Name

Nicotinic acid mononucleotide

Class

Small Molecule

Description

Nicotinic acid mononucleotide, also known as beta-nicotinate D-ribonucleotide or deamido-NMN, belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups. Nicotinic acid mononucleotide is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Nicotinic acid mononucleotide exists in all eukaryotes, ranging from yeast to humans. Nicotinic acid mononucleotide participates in a number of enzymatic reactions, within cattle. In particular, Nicotinic acid mononucleotide can be biosynthesized from nicotinate D-ribonucleoside through the action of the enzyme nicotinamide riboside kinase 1. In addition, Nicotinic acid mononucleotide can be converted into nicotinate D-ribonucleoside; which is mediated by the enzyme cytosolic purine 5'-nucleotidase. In cattle, nicotinic acid mononucleotide is involved in the metabolic pathway called the nicotinate and nicotinamide metabolism pathway.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Nicotinate mononucleotide	Generator
3-Carboxy-1-(5-O-phosphono-b-D-ribofuranosyl)-pyridinium inner salt	HMDB
3-Carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)-pyridinium inner salt	HMDB
3-Carboxy-1-(5-O-phosphono-beta-delta-ribofuranosyl)-pyridinium inner salt	HMDB
3-Carboxy-1-beta-D-ribofuranosylpyridinium hydroxide 5'-phosphate inner salt	HMDB
3-Carboxy-1-beta-delta-ribofuranosylpyridinium hydroxide 5'-phosphate inner salt	HMDB
3-Pyridinecarboxylic acid mononucleotide	HMDB
beta-Nicotinate D-ribonucleotide	HMDB
beta-Nicotinic acid mononucleotide	HMDB
Deamido nicotinamide ribonucleotide	HMDB
Deamido-nicotinamide mononucleotide	HMDB
Deamido-NMN	HMDB
NaMN	HMDB
Nicotinate D-ribonucleoside	HMDB
Nicotinate D-ribonucleotide	HMDB
Nicotinate nucleotide	HMDB
Nicotinate ribonucleotide	HMDB
Nicotinate-D-ribonucleotide	HMDB
Nicotinate-delta-ribonucleotide	HMDB
Nicotinic acid ribonucleotide	HMDB
Nicotinic acid ribotide	HMDB
Nicotinic mononucleotide	HMDB

Chemical Formula

C₁₁H₁₆NO₉P

Average Molecular Mass

337.220 g/mol

Monoisotopic Mass

337.056 g/mol

CAS Registry Number

321-02-8

IUPAC Name

3-carboxy-1-[(2R,3R,4S,5R)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2,3-dihydro-1λ⁵-pyridin-1-ylium

Traditional Name

3-carboxy-1-[(2R,3R,4S,5R)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2,3-dihydro-1λ⁵-pyridin-1-ylium

SMILES

O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)([O-])=O)[N+]1=CC=CC(C1)C(O)=O

InChI Identifier

InChI=1S/C11H16NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-3,6-10,13-14H,4-5H2,(H2-,15,16,17,18,19)/t6?,7-,8-,9-,10-/m1/s1

InChI Key

OGCWVIVNTBZPBW-BHRXDNSCSA-N

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Pentose phosphates

Alternative Parents

Substituents

Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Tetrahydrofuran
1,2-diol
Secondary alcohol
Organic 1,3-dipolar compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Oxacycle
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Carbonyl group
Organic oxide
Organonitrogen compound
Hydrocarbon derivative
Organic zwitterion
Alcohol
Organic nitrogen compound
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	9.83 g/L	ALOGPS
logP	0.18	ALOGPS
logP	-5.5	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	1.21	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.59 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	80.91 m³·mol⁻¹	ChemAxon
Polarizability	28.69 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-052b-9722000000-018e28ddf721d5b8f3e5	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-000b-9321450000-a1a581b1c0db3e8a82f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1109000000-853a042b1707a4c36557	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002b-7539000000-e8df8c1fb65e397a534d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002e-8910000000-7666464d7f3cabd48973	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1109000000-924b50297114d22949c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001j-9101000000-5bedd125bd4b3f9df5ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0032-9000000000-78cf9bb7de438a8e5979	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0001132

FooDB ID

FDB022444

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

37018

BioCyc ID

Not Available

METLIN ID

6026

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Nicotinic acid mononucleotide (CHEM035089)

Structure for CHEM035089: Nicotinic acid mononucleotide