PhytoHub: Showing entry for Nicotinic acid

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

Similar Structures

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: Miscellaneous N-containing compounds
Sub-class: Miscellaneous N-containing compounds

Taxonomy as Metabolite

Metabolite Family: N-containing compound metabolites
Metabolite Class: Miscellaneous N-containing compound metabolites
Metabolite Sub-class: Unspecified

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Nicotinic acid	N-containing compounds	Miscellaneous N-containing compounds	Miscellaneous N-containing compounds	Show Food Phytochemical

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum	(82.0,0.002002002);(83.0,0.01001001);(84.0,0.004004004);(85.0,0.003003003);(86.0,0.002002002);(90.0,0.041041041);(91.0,0.003003003);(92.0,0.005005005);(93.0,0.011011011);(94.0,0.008008008);(95.0,0.003003003);(96.0,0.002002002);(97.0,0.001001001);(99.0,0.001001001);(104.0,0.003003003);(105.0,0.031031031);(106.0,0.8218218218);(107.0,0.0620620621);(108.0,0.009009009);(109.0,0.011011011);(110.0,0.005005005);(111.0,0.001001001);(119.0,0.001001001);(120.0,0.011011011);(121.0,0.002002002);(122.0,0.01001001);(123.0,0.003003003);(124.0,0.001001001);(132.0,0.002002002);(134.0,0.007007007);(135.0,0.006006006);(136.0,1.0);(137.0,0.1331331331);(138.0,0.04004004);(139.0,0.003003003);(150.0,0.004004004);(151.0,0.002002002);(152.0,0.001001001);(153.0,0.001001001);(162.0,0.003003003);(163.0,0.001001001);(164.0,0.003003003);(165.0,0.001001001);(166.0,0.001001001);(179.0,0.003003003);(180.0,0.9299299299);(181.0,0.1361361361);(182.0,0.042042042);(183.0,0.003003003);(194.0,0.008008008);(195.0,0.033033033);(196.0,0.005005005);(197.0,0.001001001)
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum	(82.0,0.002002002);(83.0,0.009009009);(84.0,0.004004004);(85.0,0.002002002);(86.0,0.003003003);(90.0,0.034034034);(91.0,0.002002002);(92.0,0.004004004);(93.0,0.01001001);(94.0,0.008008008);(95.0,0.003003003);(96.0,0.001001001);(97.0,0.001001001);(99.0,0.001001001);(100.0,0.001001001);(104.0,0.002002002);(105.0,0.019019019);(106.0,0.7307307307);(107.0,0.038038038);(108.0,0.006006006);(109.0,0.01001001);(110.0,0.004004004);(119.0,0.001001001);(120.0,0.01001001);(121.0,0.002002002);(122.0,0.008008008);(132.0,0.002002002);(134.0,0.007007007);(135.0,0.007007007);(136.0,1.0);(137.0,0.0950950951);(138.0,0.014014014);(150.0,0.003003003);(151.0,0.001001001);(152.0,0.001001001);(154.0,0.001001001);(162.0,0.002002002);(164.0,0.003003003);(165.0,0.001001001);(174.0,0.001001001);(179.0,0.004004004);(180.0,0.987987988);(181.0,0.0980980981);(182.0,0.016016016);(194.0,0.007007007);(195.0,0.028028028);(196.0,0.003003003)
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum	(85.0,0.004004004);(86.0,0.003003003);(87.0,0.001001001);(90.0,0.0530530531);(91.0,0.006006006);(92.0,0.007007007);(93.0,0.015015015);(94.0,0.012012012);(95.0,0.005005005);(96.0,0.003003003);(97.0,0.001001001);(99.0,0.001001001);(104.0,0.003003003);(105.0,0.032032032);(106.0,0.7827827828);(107.0,0.0610610611);(108.0,0.01001001);(109.0,0.014014014);(110.0,0.006006006);(119.0,0.001001001);(120.0,0.019019019);(121.0,0.003003003);(122.0,0.019019019);(123.0,0.008008008);(124.0,0.002002002);(132.0,0.002002002);(134.0,0.008008008);(135.0,0.008008008);(136.0,0.9109109109);(137.0,0.1251251251);(138.0,0.039039039);(139.0,0.003003003);(150.0,0.006006006);(151.0,0.002002002);(152.0,0.001001001);(153.0,0.001001001);(162.0,0.005005005);(164.0,0.006006006);(165.0,0.002002002);(166.0,0.001001001);(179.0,0.006006006);(180.0,1.0);(181.0,0.1481481481);(182.0,0.048048048);(183.0,0.004004004);(194.0,0.011011011);(195.0,0.045045045);(196.0,0.008008008);(197.0,0.001001001)
GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum	(60.0,0.024024024);(61.0,0.029029029);(62.0,0.007007007);(63.0,0.01001001);(64.0,0.005005005);(65.0,0.016016016);(66.0,0.017017017);(67.0,0.018018018);(68.0,0.001001001);(69.0,0.005005005);(70.0,0.008008008);(71.0,0.006006006);(72.0,0.022022022);(73.0,0.1271271271);(74.0,0.034034034);(75.0,0.1251251251);(76.0,0.0530530531);(77.0,0.1241241241);(78.0,1.0);(79.0,0.0930930931);(80.0,0.007007007);(81.0,0.008008008);(82.0,0.004004004);(83.0,0.014014014);(84.0,0.006006006);(85.0,0.004004004);(86.0,0.002002002);(89.0,0.001001001);(90.0,0.042042042);(91.0,0.004004004);(92.0,0.007007007);(93.0,0.014014014);(94.0,0.012012012);(95.0,0.005005005);(96.0,0.003003003);(97.0,0.001001001);(98.0,0.001001001);(99.0,0.001001001);(104.0,0.003003003);(105.0,0.0540540541);(106.0,0.7417417417);(107.0,0.0580580581);(108.0,0.01001001);(109.0,0.013013013);(110.0,0.006006006);(111.0,0.001001001);(119.0,0.001001001);(120.0,0.016016016);(121.0,0.003003003);(122.0,0.014014014);(123.0,0.006006006);(124.0,0.001001001);(125.0,0.001001001);(132.0,0.002002002);(134.0,0.006006006);(135.0,0.006006006);(136.0,0.8618618619);(137.0,0.1171171171);(138.0,0.036036036);(139.0,0.003003003);(150.0,0.004004004);(151.0,0.002002002);(152.0,0.001001001);(153.0,0.001001001);(162.0,0.003003003);(163.0,0.001001001);(164.0,0.004004004);(165.0,0.001001001);(166.0,0.001001001);(179.0,0.004004004);(180.0,0.8828828829);(181.0,0.1301301301);(182.0,0.041041041);(183.0,0.004004004);(184.0,0.001001001);(194.0,0.007007007);(195.0,0.038038038);(196.0,0.006006006);(197.0,0.002002002)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(72.0,0.019);(76.0,0.028);(78.0,0.737);(79.0,0.062);(83.0,0.031);(85.0,0.003);(86.0,0.002);(90.0,0.037);(91.0,0.004);(92.0,0.005);(93.0,0.011);(94.0,0.009);(95.0,0.004);(96.0,0.003);(97.0,0.001);(99.0,0.001);(104.0,0.002);(106.0,0.663);(107.0,0.048);(108.0,0.008);(109.0,0.01);(110.0,0.006);(111.0,0.01);(119.0,0.001);(120.0,0.013);(121.0,0.002);(122.0,0.012);(123.0,0.005);(124.0,0.001);(132.0,0.002);(134.0,0.007);(136.0,0.849);(137.0,0.109);(138.0,0.033);(139.0,0.002);(150.0,0.005);(151.0,0.002);(152.0,0.001);(162.0,0.005);(164.0,0.005);(165.0,0.002);(180.0,1.0);(181.0,0.155);(182.0,0.047);(183.0,0.005);(194.0,0.009);(195.0,0.039);(196.0,0.006)
GC-MS	EI-B	positive	Not Available	View Spectrum	(26.0,2.78);(27.0,2.12);(28.0,3.2);(29.0,0.75);(37.0,1.78);(38.0,2.75);(39.0,4.67);(40.0,1.13);(41.0,0.74);(42.0,0.44);(44.0,0.52);(45.0,5.61);(48.0,0.45);(49.0,3.83);(50.0,18.53);(51.0,28.92);(52.0,11.24);(53.0,4.11);(66.0,0.9);(67.0,1.01);(68.0,0.7);(75.0,1.88);(76.0,2.6);(77.0,17.45);(78.0,38.77);(79.0,3.58);(80.0,0.3);(94.0,1.09);(95.0,0.68);(105.0,46.9);(106.0,27.44);(107.0,1.88);(122.0,0.29);(123.0,99.99);(124.0,13.98);(125.0,1.11)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(82.0,0.2002);(83.0,1.001001);(84.0,0.4004);(85.0,0.3003);(86.0,0.2002);(90.0,4.104104);(91.0,0.3003);(92.0,0.500501);(93.0,1.101101);(94.0,0.800801);(95.0,0.3003);(96.0,0.2002);(97.0,0.1001);(99.0,0.1001);(104.0,0.3003);(105.0,3.103103);(106.0,82.182182);(107.0,6.206206);(108.0,0.900901);(109.0,1.101101);(110.0,0.500501);(111.0,0.1001);(119.0,0.1001);(120.0,1.101101);(121.0,0.2002);(122.0,1.001001);(123.0,0.3003);(124.0,0.1001);(132.0,0.2002);(134.0,0.700701);(135.0,0.600601);(136.0,100.0);(137.0,13.313313);(138.0,4.004004);(139.0,0.3003);(150.0,0.4004);(151.0,0.2002);(152.0,0.1001);(153.0,0.1001);(162.0,0.3003);(163.0,0.1001);(164.0,0.3003);(165.0,0.1001);(166.0,0.1001);(179.0,0.3003);(180.0,92.992993);(181.0,13.613614);(182.0,4.204204);(183.0,0.3003);(194.0,0.800801);(195.0,3.303303);(196.0,0.500501);(197.0,0.1001)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(82.0,0.2002);(83.0,0.900901);(84.0,0.4004);(85.0,0.2002);(86.0,0.3003);(90.0,3.403403);(91.0,0.2002);(92.0,0.4004);(93.0,1.001001);(94.0,0.800801);(95.0,0.3003);(96.0,0.1001);(97.0,0.1001);(99.0,0.1001);(100.0,0.1001);(104.0,0.2002);(105.0,1.901902);(106.0,73.073073);(107.0,3.803804);(108.0,0.600601);(109.0,1.001001);(110.0,0.4004);(119.0,0.1001);(120.0,1.001001);(121.0,0.2002);(122.0,0.800801);(132.0,0.2002);(134.0,0.700701);(135.0,0.700701);(136.0,100.0);(137.0,9.50951);(138.0,1.401401);(150.0,0.3003);(151.0,0.1001);(152.0,0.1001);(154.0,0.1001);(162.0,0.2002);(164.0,0.3003);(165.0,0.1001);(174.0,0.1001);(179.0,0.4004);(180.0,98.798799);(181.0,9.80981);(182.0,1.601602);(194.0,0.700701);(195.0,2.802803);(196.0,0.3003)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,0.4004);(86.0,0.3003);(87.0,0.1001);(90.0,5.305305);(91.0,0.600601);(92.0,0.700701);(93.0,1.501502);(94.0,1.201201);(95.0,0.500501);(96.0,0.3003);(97.0,0.1001);(99.0,0.1001);(104.0,0.3003);(105.0,3.203203);(106.0,78.278278);(107.0,6.106106);(108.0,1.001001);(109.0,1.401401);(110.0,0.600601);(119.0,0.1001);(120.0,1.901902);(121.0,0.3003);(122.0,1.901902);(123.0,0.800801);(124.0,0.2002);(132.0,0.2002);(134.0,0.800801);(135.0,0.800801);(136.0,91.091091);(137.0,12.512513);(138.0,3.903904);(139.0,0.3003);(150.0,0.600601);(151.0,0.2002);(152.0,0.1001);(153.0,0.1001);(162.0,0.500501);(164.0,0.600601);(165.0,0.2002);(166.0,0.1001);(179.0,0.600601);(180.0,100.0);(181.0,14.814815);(182.0,4.804805);(183.0,0.4004);(194.0,1.101101);(195.0,4.504505);(196.0,0.800801);(197.0,0.1001)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(60.0,2.402402);(61.0,2.902903);(62.0,0.700701);(63.0,1.001001);(64.0,0.500501);(65.0,1.601602);(66.0,1.701702);(67.0,1.801802);(68.0,0.1001);(69.0,0.500501);(70.0,0.800801);(71.0,0.600601);(72.0,2.202202);(73.0,12.712713);(74.0,3.403403);(75.0,12.512513);(76.0,5.305305);(77.0,12.412412);(78.0,100.0);(79.0,9.309309);(80.0,0.700701);(81.0,0.800801);(82.0,0.4004);(83.0,1.401401);(84.0,0.600601);(85.0,0.4004);(86.0,0.2002);(89.0,0.1001);(90.0,4.204204);(91.0,0.4004);(92.0,0.700701);(93.0,1.401401);(94.0,1.201201);(95.0,0.500501);(96.0,0.3003);(97.0,0.1001);(98.0,0.1001);(99.0,0.1001);(104.0,0.3003);(105.0,5.405405);(106.0,74.174174);(107.0,5.805806);(108.0,1.001001);(109.0,1.301301);(110.0,0.600601);(111.0,0.1001);(119.0,0.1001);(120.0,1.601602);(121.0,0.3003);(122.0,1.401401);(123.0,0.600601);(124.0,0.1001);(125.0,0.1001);(132.0,0.2002);(134.0,0.600601);(135.0,0.600601);(136.0,86.186186);(137.0,11.711712);(138.0,3.603604);(139.0,0.3003);(150.0,0.4004);(151.0,0.2002);(152.0,0.1001);(153.0,0.1001);(162.0,0.3003);(163.0,0.1001);(164.0,0.4004);(165.0,0.1001);(166.0,0.1001);(179.0,0.4004);(180.0,88.288288);(181.0,13.013013);(182.0,4.104104);(183.0,0.4004);(184.0,0.1001);(194.0,0.700701);(195.0,3.803804);(196.0,0.600601);(197.0,0.2002)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(72.0,0.019);(76.0,0.028);(78.0,0.737);(79.0,0.062);(83.0,0.031);(85.0,0.003);(86.0,0.002);(90.0,0.037);(91.0,0.004);(92.0,0.005);(93.0,0.011);(94.0,0.009);(95.0,0.004);(96.0,0.003);(97.0,0.001);(99.0,0.001);(104.0,0.002);(106.0,0.663);(107.0,0.048);(108.0,0.008);(109.0,0.01);(110.0,0.006);(111.0,0.01);(119.0,0.001);(120.0,0.013);(121.0,0.002);(122.0,0.012);(123.0,0.005);(124.0,0.001);(132.0,0.002);(134.0,0.007);(136.0,0.849);(137.0,0.109);(138.0,0.033);(139.0,0.002);(150.0,0.005);(151.0,0.002);(152.0,0.001);(162.0,0.005);(164.0,0.005);(165.0,0.002);(180.0,1.0);(181.0,0.155);(182.0,0.047);(183.0,0.005);(194.0,0.009);(195.0,0.039);(196.0,0.006)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,0.2002);(86.0,0.2002);(90.0,3.403403);(91.0,0.3003);(92.0,0.600601);(93.0,1.301301);(94.0,0.900901);(95.0,0.3003);(96.0,0.2002);(97.0,0.1001);(98.0,0.1001);(99.0,0.1001);(100.0,0.1001);(103.0,0.1001);(104.0,0.2002);(105.0,3.503504);(106.0,69.269269);(107.0,5.005005);(108.0,0.700701);(109.0,1.001001);(110.0,0.500501);(111.0,0.1001);(119.0,0.1001);(120.0,1.601602);(121.0,0.2002);(122.0,1.301301);(123.0,0.900901);(124.0,0.1001);(132.0,0.2002);(134.0,0.600601);(135.0,0.700701);(136.0,88.188188);(137.0,12.012012);(138.0,3.403403);(139.0,0.2002);(150.0,0.4004);(151.0,0.2002);(153.0,0.1001);(162.0,0.4004);(163.0,0.1001);(164.0,0.4004);(165.0,0.1001);(167.0,0.1001);(179.0,0.4004);(180.0,100.0);(181.0,14.214214);(182.0,4.304304);(183.0,0.2002);(194.0,0.800801);(195.0,4.204204);(196.0,0.600601);(197.0,0.1001);(200.0,0.1001);(201.0,0.1001);(216.0,0.500501);(227.0,0.4004);(232.0,0.500501);(233.0,0.3003);(243.0,0.2002);(260.0,0.2002);(278.0,0.1001);(371.0,0.700701);(400.0,0.700701);(486.0,0.3003)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(23.99945142,1.128986339);(25.00727602,1.229961936);(26.00252462,1.092197011);(26.01510062,0.9488125692);(38.01510062,1.520805916);(39.02292522,5.030033316);(44.99710422,1.403196711);(50.00252462,1.630779208);(51.01034922,2.969642665);(52.01817382,2.780027873);(53.02599842,2.575433011);(54.03382302,2.313148302);(64.01817382,1.188666589);(67.98927962,1.052135343);(70.00492882,1.430350212);(79.04164762,12.72795073);(82.00492882,1.483804641);(91.98927962,0.9548637482);(94.00492882,1.888563346);(95.00017742,1.964822441);(95.01275342,1.262192816);(96.02057802,3.975163772);(97.01582662,1.368634096);(97.02840262,1.299500095);(98.02365122,1.026561907);(105.0209125,7.257596677);(106.0287371,5.758352313);(107.0001774,2.169311315);(108.008002,2.318219955);(123.0314758,24.47944488);(124.0345493,1.770840262)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(26.00252462,0.8129969075);(28.01817382,0.9207602287);(39.02292522,1.698397766);(52.01817382,0.8341896872);(54.03382302,1.224028901);(57.01550142,2.407484007);(71.03115062,2.229468578);(72.03897522,1.30035989);(73.01041552,0.8789347836);(73.04679982,17.74118514);(74.04796012,1.518046441);(75.02606472,2.52063707);(75.04406895,0.6351777384);(79.04164762,3.181477468);(80.04947222,1.285843802);(89.04171392,3.116419683);(90.04953852,1.151517352);(91.05736312,0.9153810545);(105.0209125,1.162078136);(106.0287371,10.50969746);(107.0317979,0.7547535069);(123.0314758,2.691462663);(124.0393004,2.401910664);(153.036628,0.8400947624);(166.0444526,0.62914755);(168.0601018,1.14578571);(179.0397012,1.073810151);(180.0475258,6.467181164);(181.0494441,0.944933525);(194.063175,1.256954859);(195.0709996,3.132037516)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(25.00727602,1.0444079);(38.01510062,0.9288865699);(39.02292522,3.553201681);(44.99710422,1.134276974);(50.00252462,0.9609017215);(51.01034922,3.145165571);(52.01817382,2.487971895);(53.02599842,2.184748469);(54.03382302,1.496973731);(64.01817382,0.968345549);(67.98927962,1.054077381);(70.00492882,1.56835565);(79.04164762,10.28866539);(82.00492882,1.500366312);(94.00492882,1.5266241);(95.00017742,1.619712926);(95.01275342,1.016192749);(96.02057802,3.213331885);(97.01582662,1.264653756);(97.02840262,1.320071729);(98.02365122,0.9482373286);(105.0209125,9.069616647);(106.0287371,3.48527755);(107.0001774,1.753567304);(108.008002,1.866537743);(123.0314758,19.45876398);(124.0345493,1.407644776)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(25.00727602,1.0444079);(38.01510062,0.9288865699);(39.02292522,3.553201681);(44.99710422,1.134276974);(50.00252462,0.9609017215);(51.01034922,3.145165571);(52.01817382,2.487971895);(53.02599842,2.184748469);(54.03382302,1.496973731);(64.01817382,0.968345549);(67.98927962,1.054077381);(70.00492882,1.56835565);(79.04164762,10.28866539);(82.00492882,1.500366312);(94.00492882,1.5266241);(95.00017742,1.619712926);(95.01275342,1.016192749);(96.02057802,3.213331885);(97.01582662,1.264653756);(97.02840262,1.320071729);(98.02365122,0.9482373286);(105.0209125,9.069616647);(106.0287371,3.48527755);(107.0001774,1.753567304);(108.008002,1.866537743);(123.0314758,19.45876398);(124.0345493,1.407644776)
LC-MS/MS	Quattro_QQQ	Positive	low	View Spectrum	(78.103,6.275);(80.11,9.02);(106.024,3.235);(123.935,100.0)
LC-MS/MS	Quattro_QQQ	Positive	med	View Spectrum	(53.205,37.897);(78.111,96.825);(80.071,100.0);(123.834,37.302)
LC-MS/MS	Quattro_QQQ	Positive	high	View Spectrum	(52.003,100.0);(53.323,79.605);(78.096,88.816);(79.321,48.684);(80.282,35.526);(123.685,45.395)
LC-MS/MS	EI-B (HITACHI M-80)	Positive	Not Available	View Spectrum	(26.0,0.028028028);(27.0,0.021021021);(28.0,0.032032032);(29.0,0.008008008);(37.0,0.018018018);(38.0,0.028028028);(39.0,0.047047047);(40.0,0.011011011);(41.0,0.007007007);(42.0,0.004004004);(44.0,0.005005005);(45.0,0.0560560561);(48.0,0.005005005);(49.0,0.038038038);(50.0,0.1851851852);(51.0,0.2892892893);(52.0,0.1121121121);(53.0,0.041041041);(66.0,0.009009009);(67.0,0.01001001);(68.0,0.007007007);(75.0,0.019019019);(76.0,0.026026026);(77.0,0.1751751752);(78.0,0.3883883884);(79.0,0.036036036);(80.0,0.003003003);(94.0,0.011011011);(95.0,0.007007007);(105.0,0.4694694695);(106.0,0.2742742743);(107.0,0.019019019);(122.0,0.003003003);(123.0,1.0);(124.0,0.1401401401);(125.0,0.011011011)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(59.2,0.003003003);(77.9,0.1491491491);(122.1,1.0)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(62.2,0.005005005);(77.5,0.026026026);(78.0,1.0);(122.2,0.0950950951)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(65.8,0.01001001);(78.3,1.0);(92.2,0.01001001);(121.8,0.004004004)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(77.8,1.0);(78.5,0.1551551552)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Negative	Not Available	View Spectrum	(50.6,1.0)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(55.1,0.002002002);(55.9,0.003003003);(58.9,0.001001001);(64.1,0.006006006);(75.0,0.006006006);(83.3,0.004004004);(88.7,0.017017017);(89.1,0.0890890891);(92.1,0.004004004);(100.5,0.004004004);(106.2,0.011011011);(107.2,1.0);(113.1,0.002002002);(115.3,0.003003003);(118.8,0.001001001);(124.3,0.6916916917);(130.0,0.005005005);(146.7,0.002002002)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(44.9,0.2652652653);(62.7,0.021021021);(72.1,0.015015015);(73.3,0.021021021);(78.2,0.0770770771);(80.0,0.0770770771);(86.7,0.012012012);(89.1,0.3153153153);(96.1,0.045045045);(106.2,0.036036036);(107.0,0.1551551552);(124.1,1.0)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(45.0,0.8018018018);(53.1,0.0660660661);(59.3,0.033033033);(77.9,0.9009009009);(80.2,1.0);(96.2,0.1101101101);(124.2,0.5055055055)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(45.1,0.7087087087);(78.1,1.0);(80.3,0.6366366366);(84.9,0.0910910911)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(51.7,0.3753753754);(78.2,1.0)
LC-MS/MS	LC-ESI-QTOF (UPLC Q-Tof Premier, Waters)	Positive	Not Available	View Spectrum	(123.9752,0.015015015);(124.0398,1.0)
LC-MS/MS	LC-ESI-QTOF (UPLC Q-Tof Premier, Waters)	Positive	Not Available	View Spectrum	(123.9752,0.015015015);(124.0398,1.0)
LC-MS/MS	LC-ESI-QTOF (UPLC Q-Tof Premier, Waters)	Negative	Not Available	View Spectrum	(78.0353,1.0);(122.0242,0.3763763764)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(59.2,0.312695);(77.9,14.946842);(122.1,100.0)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(62.2,0.461437);(77.5,2.570864);(78.0,100.0);(122.2,9.558339)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(65.8,1.002004);(78.3,100.0);(92.2,1.002004);(121.8,0.400802)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(77.8,100.0);(78.5,15.47619)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(50.6,100.0)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(78.0353,100.0);(122.0242,37.623143)
LC-MS/MS	Linear Ion Trap	negative	Not Available	View Spectrum	(77.924702,100.0)
LC-MS/MS	Not Available	negative	Not Available	View Spectrum	(60.24707,1.646028);(66.104332,1.438104);(67.743629,1.32967);(78.033524,21.249108);(78.617531,1.17796);(84.763741,1.253075);(85.49015,1.279163);(88.681305,1.437814);(117.375427,1.573783);(121.028221,35.22609);(122.023552,100.0);(122.031479,8.899311);(125.831009,1.517716)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(124.0397,100.0);(125.0429,5.908932)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(78.0343,4.393844);(80.0499,12.378956);(96.0447,7.109212);(106.0289,1.420249);(124.0396,100.0);(125.0428,7.066175)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(78.0343,40.112127);(79.0414,7.83712);(80.0499,97.220419);(81.0532,6.45028);(96.0447,63.499557);(97.0479,4.355267);(106.0289,2.649749);(122.024,1.912068);(124.0396,100.0);(125.0428,6.727648);(140.0346,2.165831)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(78.0342,83.407637);(79.0418,48.478387);(80.0497,100.0);(81.0532,9.90502);(96.0447,94.45629);(97.0479,6.648575);(124.0396,26.574918)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(78.0344,90.125571);(79.0421,79.794521);(80.0498,100.0);(81.0532,6.164384);(96.0446,92.123288);(97.0479,7.648402)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(55.1,0.189681);(55.9,0.30349);(58.9,0.113809);(64.1,0.644917);(75.0,0.569044);(83.3,0.379363);(88.7,1.707132);(89.1,8.952959);(92.1,0.417299);(100.5,0.379363);(106.2,1.138088);(107.2,100.0);(113.1,0.189681);(115.3,0.341426);(118.8,0.075873);(124.3,69.157815);(130.0,0.493171);(146.7,0.189681)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(44.9,26.488095);(62.7,2.083333);(72.1,1.488095);(73.3,2.083333);(78.2,7.738095);(80.0,7.738095);(86.7,1.190476);(89.1,31.547619);(96.1,4.464286);(106.2,3.571429);(107.0,15.47619);(124.1,100.0)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(45.0,80.21978);(53.1,6.593407);(59.3,3.296703);(77.9,90.10989);(80.2,100.0);(96.2,10.989011);(124.2,50.549451)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(45.1,70.909091);(78.1,100.0);(80.3,63.636364);(84.9,9.090909)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(51.7,37.5);(78.2,100.0)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(123.9752,1.533878);(124.0398,100.0)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(123.9752,1.533878);(124.0398,100.0)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(56.826324,0.150673);(58.0,0.038723);(60.83408,0.067934);(61.789493,0.040394);(66.870423,0.056576);(67.889156,0.146013);(70.80989,0.079215);(72.783393,0.061715);(75.788591,0.066629);(77.903454,0.115931);(78.889307,0.091839);(79.874536,0.490623);(80.895631,0.252072);(81.919772,0.53259);(91.81045,5.896759);(92.928931,0.057152);(93.844283,1.011668);(94.918369,0.164075);(95.918281,1.10625);(96.845313,0.185153);(97.855195,0.076859);(99.852686,0.052327);(103.840395,0.088785);(105.802005,6.95374);(106.948533,0.260943);(107.938688,0.055446);(108.855485,0.148837);(109.846488,0.066722);(114.750002,0.044175);(119.80241,0.05485);(123.882622,0.117066)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(56.788988,10.658953);(117.882299,100.0);(133.980744,0.85891);(143.890645,2.026544)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(53.0386,5.16);(68.0495,2.47);(78.0338,5.19);(80.0495,84.72);(96.0444,65.39);(124.0394,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(51.02401,6.43);(61.98506,2.61);(78.03781,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(51.02512,4.7);(78.03503,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(53.0386,12.16);(68.0495,3.3);(78.0338,7.9);(79.0417,1.52);(80.0495,100.0);(96.0444,82.42);(111.0315,1.23);(124.0394,46.66)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(51.02204,2.0);(53.03806,12.0);(78.03264,71.3);(79.04017,1.5);(80.04861,100.0);(96.04293,2.4);(106.02811,6.3);(122.02125,1.1);(124.03829,44.9)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(78.03371,7.1);(80.04966,9.1);(106.02896,2.2);(124.03988,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(80.0494,7.97);(96.0444,5.11);(124.0393,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(78.0338,1.73);(80.0494,29.77);(96.0444,21.18);(124.0393,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(80.0494,4.94);(96.0444,3.0);(124.0393,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(80.0494,4.6);(96.0444,2.9);(124.0393,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(78.0342,83.41);(79.0418,48.48);(80.0497,100.0);(81.0532,9.91);(96.0447,94.46);(97.0479,6.65);(124.0396,26.57)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(78.0343,40.11);(79.0414,7.84);(80.0499,97.22);(81.0532,6.45);(96.0447,63.5);(97.0479,4.36);(106.0289,2.65);(122.024,1.91);(124.0396,100.0);(125.0428,6.73);(140.0346,2.17)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(124.0397,100.0);(125.0429,5.91)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(78.0343,4.39);(80.0499,12.38);(96.0447,7.11);(106.0289,1.42);(124.0396,100.0);(125.0428,7.07)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(123.9752,1.53);(124.0398,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(78.0344,90.13);(79.0421,79.79);(80.0498,100.0);(81.0532,6.16);(96.0446,92.12);(97.0479,7.65)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(53.04066,13.18);(78.03454,44.61);(79.04318,1.76);(80.04951,36.53);(106.02881,8.57);(122.01915,2.95);(124.03963,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(53.0375,16.84);(78.033,79.11);(79.0421,2.53);(80.0488,89.06);(106.0287,9.31);(122.024,1.68);(124.0386,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(27.0216,2.06);(44.9966,2.32);(50.0143,2.69);(51.0219,28.68);(52.0171,36.56);(53.0376,100.0);(78.0328,88.03);(79.041,21.76);(80.0487,47.15)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(78.0335,5.25);(80.0491,4.83);(106.0277,1.38);(124.0397,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(44.99677,1.6);(50.01477,2.9);(51.02278,27.5);(52.01788,38.2);(53.03843,90.6);(78.03364,100.0);(79.04176,19.9);(80.04962,53.9)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(53.03851,16.4);(78.03373,87.2);(79.04171,2.5);(80.04965,100.0);(106.02894,6.6);(122.02356,1.9);(124.03932,72.4)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(78.03502,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(78.03745,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(78.0349,37.84);(122.0248,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(61.9905,1.63);(78.03781,100.0);(122.0258,4.31)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(51.02365,43.7);(78.03328,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(45.59172,4.0);(51.02398,3.9);(78.03389,100.0);(78.59655,1.5);(122.02543,13.3)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(73.19754,2.99);(79.32736,2.14);(79.95589,22.94);(94.97947,5.89);(95.97463,23.6);(123.02677,100.0);(124.00608,52.48);(124.9902,11.3)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(53.03674,1.1);(78.03296,6.1);(80.04881,11.3);(106.02807,3.0);(124.03837,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(78.03515,100.0);(122.02518,7.2)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(78.0349,43.98);(122.0249,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(78.0349,63.02);(122.0248,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(40.15759,4.0);(41.01435,6.9);(46.48215,7.3);(50.00517,24.1);(51.02395,100.0);(78.03544,55.2);(97.93796,2.1);(110.79951,3.0);(112.92243,4.4);(117.98528,20.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(50.01358,6.7);(51.02162,25.8);(52.01724,29.3);(53.03756,86.9);(68.04755,1.5);(78.03262,100.0);(79.04091,18.2);(80.04897,58.5)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(27.0234751,0.0030452441);(28.01872406,0.0015657264);(44.99765427,0.0172725492);(51.0234751,0.1358247962);(52.01872406,0.0912779978);(53.03912516,0.0179108688);(54.03437413,0.0367408329);(55.01838972,0.0059738068);(71.01330434,0.0641261452);(73.0289544,0.015234859);(79.01838972,0.0393624921);(80.05002419,1.837649974);(95.01330434,0.3314900415);(97.0289544,1.56719801);(98.02420337,0.1861915892);(124.0398534,95.64913507)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(27.0234751,0.0648182289);(28.01872406,0.0573543097);(44.99765427,0.0984966606);(51.0234751,1.369230655);(52.01872406,0.8647894714);(53.03912516,0.6414380888);(54.03437413,2.18665424);(55.01838972,0.0218109584);(71.01330434,0.3487505952);(73.0289544,0.0422410329);(79.01838972,0.1327983659);(80.05002419,14.96216084);(95.01330434,0.273214014);(97.0289544,3.945862883);(98.02420337,1.209863165);(124.0398534,73.78051649)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,0.5969426506);(28.01872406,1.129008675);(44.99765427,0.6832379528);(51.0234751,20.23873202);(52.01872406,11.18712419);(53.03912516,7.993691329);(54.03437413,5.604127422);(55.01838972,0.3513601288);(71.01330434,2.84739959);(73.0289544,0.1926451724);(79.01838972,0.2359069083);(80.05002419,37.13990241);(95.01330434,1.240303462);(97.0289544,3.337081829);(98.02420337,2.462300403);(124.0398534,4.76023585)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(25.00782503,0.0025097547);(26.003074,0.0243815468);(27.0234751,0.0000413294);(44.99765427,0.000022675);(49.00782503,0.0070532105);(50.003074,0.0084004082);(51.0234751,0.0188198029);(52.01872406,0.1792310047);(53.00273965,0.0006149192);(68.99765427,0.0130157908);(71.01330434,0.0024413065);(77.00273965,0.0004325528);(78.03437413,30.70459801);(92.99765427,0.0094042343);(95.01330434,0.103951545);(96.0085533,0.2073676964);(122.0242034,68.71771421)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(25.00782503,0.0072043735);(26.003074,0.0198900234);(27.0234751,0.0009420468);(44.99765427,0.0003524054);(49.00782503,0.1373869596);(50.003074,0.253339694);(51.0234751,0.2626388409);(52.01872406,0.8137640458);(53.00273965,0.0111494325);(68.99765427,0.1267016589);(71.01330434,0.0256267551);(77.00273965,0.0060566486);(78.03437413,68.38523389);(92.99765427,0.0603153897);(95.01330434,0.3742849301);(96.0085533,0.2922504579);(122.0242034,29.22286245)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(25.00782503,0.5411588869);(26.003074,1.460973087);(27.0234751,0.2725920978);(44.99765427,0.1836066327);(49.00782503,3.044815347);(50.003074,2.727602686);(51.0234751,7.793377911);(52.01872406,8.462758065);(53.00273965,0.5369999199);(68.99765427,2.295708745);(71.01330434,0.2326201799);(77.00273965,0.203552784);(78.03437413,68.48697014);(92.99765427,0.157681068);(95.01330434,0.8285520376);(96.0085533,0.9461559816);(122.0242034,1.82487443)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(80.04948,38.76);(80.04948,38.76);(80.04948,38.76);(80.04948,38.76);(97.02841,11.5);(97.02841,11.5);(106.02874,21.68);(106.02874,21.68);(106.02874,21.68);(106.02874,21.68);(106.02874,21.68);(124.0393,100.0);(124.0393,100.0);(124.0393,100.0);(124.0393,100.0);(124.0393,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(53.03858,28.25);(63.02293,53.86);(78.03383,28.09);(78.03383,28.09);(78.03383,28.09);(79.01784,79.95);(79.01784,79.95);(80.04948,100.0);(80.04948,100.0);(80.04948,100.0);(80.04948,100.0);(97.02841,25.72);(97.02841,25.72);(106.02874,92.26);(106.02874,92.26);(106.02874,92.26);(106.02874,92.26);(106.02874,92.26);(124.0393,30.98);(124.0393,30.98);(124.0393,30.98);(124.0393,30.98);(124.0393,30.98)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(51.02293,52.97);(53.03858,17.71);(63.02293,25.47);(78.03383,100.0);(78.03383,100.0);(78.03383,100.0);(79.01784,39.51);(79.01784,39.51);(80.04948,21.91);(80.04948,21.91);(80.04948,21.91);(80.04948,21.91)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(78.03492,100.0);(78.03492,100.0);(78.03492,100.0);(78.03492,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(78.03492,100.0);(78.03492,100.0);(78.03492,100.0);(78.03492,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(52.01927,23.03);(52.01927,23.03);(78.03492,100.0);(78.03492,100.0);(78.03492,100.0);(78.03492,100.0)

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

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Showing entry for Nicotinic acid