Nicotinamide-N-oxide
Showing entry for Nicotinamide-N-oxide
Identification
- PhytoHub ID
- PHUB002559
- Name
- Nicotinamide-N-oxide
- Systematic Name
- nicotinamide-N-oxide
- Synonyms
- 1-Oxide-(8ci)-nicotinamide
- 1-Oxide-3-pyridinecarboxamide
- 1-Oxide-nicotinamide
- 1-oxo-1Λ⁵-pyridine-3-carboximidate
- 1-Oxy-nicotinamide
- Nicotinamide 1-oxide
- Nicotinamide N1-oxide
- CAS Number
- 1986-81-8
- Average Mass
- 138.126
- Monoisotopic Mass
- 138.042927441
- Chemical Formula
- C6H6N2O2
- IUPAC Name
- 3-carbamoylpyridin-1-ium-1-olate
- InChI Key
- USSFUVKEHXDAPM-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9)
- SMILES
NC(=O)C1=C[N+]([O-])=CC=C1
- Structure
Structure for Nicotinamide-N-oxide
Calculated Properties
- Solubility (ALOGPS)
- 3.66e+00 g/l
- LogS (ALOGPS)
- -1.58
- LogP (ALOGPS)
- -1.08
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 1
- Polar Surface Area
- 70.02999999999999
- Refractivity
- 36.2918
- Polarizability
- 12.70379362511638
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -1.6368319407176661
- pKa (strongest acidic)
- 12.328672584543126
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Metabolite
- Family
- N-containing compound metabolites
- Class
- Alkaloid metabolites
- Sub-class
- Purines and pyrimidines (parent, host and microbial metabolites)
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Nicotinamide-N-oxide | N-containing compound metabolites | Alkaloid metabolites | Purines and pyrimidines (parent, host and microbial metabolites) | Show Food Phytochemical |
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (38.01510062,1.625390135);(39.02292522,7.832600985);(40.03074982,1.563239977);(53.99743872,1.301812559);(68.01308792,1.788228719);(69.02091252,4.325289451);(70.02873712,3.21723437);(83.03656172,1.499428451);(93.02091252,2.217512038);(94.02873712,3.305158572);(95.03656172,4.755188022);(96.04438632,1.942668322);(107.0365617,1.896934244);(108.0443863,2.921389632);(112.0267244,1.415885894);(122.0110752,1.93108261);(123.0188998,2.401362098);(138.0423736,31.75351879);(139.0451619,2.418550445) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (38.01510062,1.625390135);(39.02292522,7.832600985);(40.03074982,1.563239977);(53.99743872,1.301812559);(68.01308792,1.788228719);(69.02091252,4.325289451);(70.02873712,3.21723437);(83.03656172,1.499428451);(93.02091252,2.217512038);(94.02873712,3.305158572);(95.03656172,4.755188022);(96.04438632,1.942668322);(107.0365617,1.896934244);(108.0443863,2.921389632);(112.0267244,1.415885894);(122.0110752,1.93108261);(123.0188998,2.401362098);(138.0423736,31.75351879);(139.0451619,2.418550445) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (38.01510062,1.625390135);(39.02292522,7.832600985);(40.03074982,1.563239977);(53.99743872,1.301812559);(68.01308792,1.788228719);(69.02091252,4.325289451);(70.02873712,3.21723437);(83.03656172,1.499428451);(93.02091252,2.217512038);(94.02873712,3.305158572);(95.03656172,4.755188022);(96.04438632,1.942668322);(107.0365617,1.896934244);(108.0443863,2.921389632);(112.0267244,1.415885894);(122.0110752,1.93108261);(123.0188998,2.401362098);(138.0423736,31.75351879);(139.0451619,2.418550445) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (63.02292652,0.6546647921);(65.03857658,0.1677960304);(70.02874017,0.1174035318);(108.0443902,9.158085253);(113.0345538,0.5861576693);(139.0502039,88.77532043) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (51.02292652,4.836983893);(79.01784114,14.2868322);(84.04439023,5.539742561);(94.02874017,5.35332867);(96.04439023,24.32120914);(139.0502039,26.74872487) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02292652,5.159868683);(41.03857658,5.648476876);(63.02292652,41.81681461);(65.03857658,8.162510835);(68.0130901,4.282841945);(70.02874017,3.285420448);(108.0443902,14.38307456) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (26.00362258,0.0730172415);(44.01418726,0.1705243166);(68.01418726,0.0249239461);(94.02983733,0.078631902);(97.00435085,0.0166590723);(137.035651,99.6169715) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.9985372,0.2252103303);(77.9985372,0.3438437739);(92.01418726,0.3101204759);(94.02983733,0.6536459302);(121.0043509,4.102412747);(137.035651,93.93766333) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.9985372,9.598888919);(50.00362258,5.006445185);(68.01418726,21.4861534);(94.02983733,7.539595205);(121.0043509,3.265218273);(137.035651,42.94730064) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (139.0502,100.0);(139.0502,100.0);(139.0502,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (51.02293,100.0);(63.02293,47.64);(65.03858,84.36);(96.04439,59.57);(96.04439,59.57);(108.04439,60.58);(139.0502,98.02);(139.0502,98.02);(139.0502,98.02) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (44.01309,16.75);(44.01309,16.75);(51.02293,100.0);(53.03858,6.66);(63.02293,7.24);(79.01784,14.9);(79.01784,14.9);(96.04439,10.85);(96.04439,10.85) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (137.03565,100.0);(137.03565,100.0);(137.03565,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (94.02984,12.5);(94.02984,12.5);(121.00435,9.71);(137.03565,100.0);(137.03565,100.0);(137.03565,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.99854,62.84);(50.00362,32.04);(51.02402,32.39);(68.01419,100.0);(68.01419,100.0);(94.02984,27.99);(94.02984,27.99);(137.03565,49.35);(137.03565,49.35);(137.03565,49.35) |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(s)
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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Nicotinamide-N-oxide | Nicotinamide-N-oxide | human | urine | unchanged | Not Available | Not Available | <1% | C6H6N2O2 | 138.042927441 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|