Nicotinic acid
precursor
Showing entry for Nicotinic acid
Identification
- PhytoHub ID
- PHUB002515
- Name
- Nicotinic acid
- Systematic Name
- Nicotinic acid
- Synonyms
- 3-carboxylpyridine
- 3-pyridinecarboxylic acid
- anti-pellagra vitamin
- m-pyridinecarboxylic acid
- Niacin
- pyridine-3-carboxylic acid
- Vitamin B3
- β-pyridinecarboxylic acid
- CAS Number
- 59-67-6
- Average Mass
- 123.111
- Monoisotopic Mass
- 123.032028405
- Chemical Formula
- C6H5NO2
- IUPAC Name
- pyridine-3-carboxylic acid
- InChI Key
- PVNIIMVLHYAWGP-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
- SMILES
OC(=O)C1=CC=CN=C1
- Structure
Structure for Nicotinic acid
Calculated Properties
- Solubility (ALOGPS)
- 8.31e+01 g/l
- LogS (ALOGPS)
- -0.17
- LogP (ALOGPS)
- 0.29
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 1
- Polar Surface Area
- 50.19
- Refractivity
- 31.157300000000003
- Polarizability
- 11.29385127003803
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- 3.083410443267494
- pKa (strongest acidic)
- 3.8954508324300074
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Purines and pyrimidines
Taxonomy as Metabolite
- Metabolite Family
- N-containing compound metabolites
- Metabolite Class
- Alkaloid metabolites
- Metabolite Sub-class
- Purines and pyrimidines (parent, host and microbial metabolites)
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Nicotinic acid | N-containing compounds | Alkaloids | Purines and pyrimidines | Show Food Phytochemical |
Spectra from Online Resources
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Coffee | Coffee and coffee products | Publications | Show |
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Nicotinic acid | Coffee | Coffee and coffee products | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Nicotinic acid | Nicotinic acid | human | urine | unchanged | Not Available | Not Available | <1% | C6H5NO2 | 123.032028405 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value | |||
|---|---|---|---|---|---|---|
| Nicotinic acid | Nicotinic acid | Age | Not studied | |||
| Nicotinic acid | Nicotinic acid | Bmi | Not studied | |||
| Nicotinic acid | Nicotinic acid | Ethnicity | Not studied | |||
| Nicotinic acid | Nicotinic acid | Genotype | Not studied | |||
| Nicotinic acid | Nicotinic acid | Health_status | Not studied | |||
| Nicotinic acid | Nicotinic acid | Microbiota | Not studied | |||
| Nicotinic acid | Nicotinic acid | Sex | Not studied | |||
| Nicotinic acid | Nicotinic acid | Smoking | Not studied |