PhytoHub: Showing entry for N-methyl-2-pyridone-5-carboxamide

N-methyl-2-pyridone-5-carboxamide

Identification

PhytoHub ID

PHUB002558

Name

N-methyl-2-pyridone-5-carboxamide

Systematic Name

N-methyl-2-pyridone-5-carboxamide

Synonyms

1-Methyl-5-carboxylamide-2-pyridone
N-Methyl-2-pyridone-5-carboxamide
N'-methyl-2-pyridone-5-carboxamide
N'Methyl-2-pyridone-5-carboxamide
N(1)-Methyl-2-pyridone-5-carboxamide

CAS Number

701-44-0

Average Mass

152.153

Monoisotopic Mass

152.058577506

Chemical Formula

C₇H₈N₂O₂

IUPAC Name

1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

InChI Key

JLQSXXWTCJPCBC-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C7H8N2O2/c1-9-4-5(7(8)11)2-3-6(9)10/h2-4H,1H3,(H2,8,11)

SMILES

CN1C=C(C=CC1=O)C(N)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 4.14e+01 g/l
LogS (ALOGPS): -0.57
LogP (ALOGPS): -0.96
Hydrogen Acceptors: 2
Hydrogen Donors: 1
Rotatable Bond Count: 1
Polar Surface Area: 63.4
Refractivity: 40.763400000000004
Polarizability: 14.712395231777151
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -0.3324703046859154
pKa (strongest acidic): 15.931644734638628
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

FooDB (Compounds): FDB023330
KEGG: C05842
Wikipedia: N1-Methyl-2-pyridone-5-carboxamide
PubChem: 69698
ChEBI: 27410

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
Coffee pyrimidines	N-containing compounds	Alkaloids	Purines and pyrimidines	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	(25.00727602,1.846473068);(26.01510062,0.8766669967);(27.02292522,0.8132443425);(41.00219012,0.7650645537);(41.02599842,0.7772014612);(42.03382302,3.23615552);(43.04164762,0.9199785098);(44.01308792,1.646400304);(53.00219012,1.067368282);(54.01001472,0.8543519992);(55.01783932,0.9480062801);(81.02091252,1.437256685);(82.02873712,1.564696674);(83.03656172,1.008774822);(84.04438632,1.042915572);(95.03656172,1.08589862);(107.0365617,4.059250567);(108.0443863,3.711290024);(109.0522109,3.18362942);(110.0600355,0.9304604736);(123.0314758,0.789846207);(123.0552841,0.9985269208);(124.0631087,1.584157021);(134.0474595,2.754032985);(135.0314758,2.237720726);(135.0552841,2.14931599);(136.0393004,4.848271508);(150.0423736,0.8947154699);(151.0501982,2.746478433);(152.0580228,11.25595644);(153.0608955,0.9867009396)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(25.00727602,1.846473068);(26.01510062,0.8766669967);(27.02292522,0.8132443425);(41.00219012,0.7650645537);(41.02599842,0.7772014612);(42.03382302,3.23615552);(43.04164762,0.9199785098);(44.01308792,1.646400304);(53.00219012,1.067368282);(54.01001472,0.8543519992);(55.01783932,0.9480062801);(81.02091252,1.437256685);(82.02873712,1.564696674);(83.03656172,1.008774822);(84.04438632,1.042915572);(95.03656172,1.08589862);(107.0365617,4.059250567);(108.0443863,3.711290024);(109.0522109,3.18362942);(110.0600355,0.9304604736);(123.0314758,0.789846207);(123.0552841,0.9985269208);(124.0631087,1.584157021);(134.0474595,2.754032985);(135.0314758,2.237720726);(135.0552841,2.14931599);(136.0393004,4.848271508);(150.0423736,0.8947154699);(151.0501982,2.746478433);(152.0580228,11.25595644);(153.0608955,0.9867009396)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(40.0311,3.04);(41.03603,9.79);(42.03326,28.79);(43.01754,2.4);(44.01321,12.27);(51.02269,55.87);(52.01931,4.39);(53.03816,81.31);(54.03387,11.98);(55.05422,7.59);(58.03036,3.24);(63.02201,1.49);(65.03956,37.22);(66.03499,18.71);(67.04363,93.25);(68.02573,5.81);(70.02869,4.59);(78.03493,100.0);(79.01742,3.36);(80.04932,43.85);(81.05681,3.02);(82.06747,2.73);(92.04733,6.2);(94.02959,5.09);(95.03706,2.11);(108.0474,24.07);(110.0601,13.95);(122.0257,2.91)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(41.03603,1.05);(42.03326,5.96);(43.0266,1.01);(44.01321,2.41);(51.02269,1.48);(53.03816,6.64);(55.05422,2.72);(65.03956,8.18);(67.04363,7.69);(68.05138,1.64);(70.02869,5.51);(78.03493,15.5);(80.04932,12.34);(82.06747,6.42);(84.04424,4.85);(92.05064,9.19);(94.02959,2.56);(95.03706,2.17);(108.0474,75.28);(110.0601,47.82);(122.0257,8.17);(135.0579,3.24);(136.0431,5.94);(153.0662,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(41.03824,7.19);(42.03326,27.88);(43.0198,1.88);(44.01321,9.83);(51.02269,14.6);(53.03816,61.47);(54.03387,7.9);(55.05422,12.64);(58.03036,1.19);(65.03956,36.12);(66.03499,7.72);(67.04363,71.29);(68.02288,1.73);(69.03793,2.59);(70.03159,14.38);(78.03493,95.76);(79.01742,5.31);(80.04932,49.82);(81.05681,3.18);(82.06434,14.19);(84.0474,5.53);(92.05064,17.62);(94.02959,5.06);(95.03706,8.21);(103.0304,2.17);(108.0474,100.0);(109.0514,1.94);(110.0601,68.69);(122.0257,10.36);(135.0579,3.11);(153.0704,16.62)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(61.00998,3.46);(71.05979,2.44);(73.07587,1.3);(110.05962,1.11);(153.06615,100.0);(154.06947,6.44)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(121.05072,12.7);(153.06615,100.0);(154.06947,6.18)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.03295,33.38);(44.04863,6.77);(45.04357,42.44);(46.06452,50.6);(55.05364,7.31);(56.04853,11.97);(58.06452,24.7);(71.05979,20.94);(73.07587,35.17);(80.05025,43.48);(81.06966,6.86);(87.0442,5.52);(88.02111,26.95);(91.05364,8.64);(105.06869,9.37);(108.04446,100.0);(110.05962,56.57);(121.05072,26.54);(153.06615,16.82)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(108.0474,6.83);(110.0601,4.64);(122.0257,1.11);(136.0431,1.03);(153.0704,100.0)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(61.00998,0.03460633);(71.05979,0.02442501);(73.07587,0.01303231);(110.05962,0.01110535);(153.06615,1.0);(154.06947,0.06440653)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(55.05364,0.0731218);(56.04853,0.11968745);(58.06452,0.24703025);(71.05979,0.20943984);(73.07587,0.35167098);(80.05025,0.43482393);(81.06966,0.06863418);(87.0442,0.05522412);(88.02111,0.26946835);(91.05364,0.08642627);(105.06869,0.09371205);(108.04446,1.0);(110.05962,0.56570403);(121.05072,0.2653503);(153.06615,0.16820654)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(108.0474,0.06825157);(110.0601,0.04636738);(122.0257,0.01110568);(136.0431,0.01034994);(153.0704,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(51.02269,0.01477193);(53.03816,0.06642177);(55.05422,0.02724629);(65.03956,0.08177782);(67.04363,0.07689712);(68.05138,0.01640749);(70.02869,0.05507672);(78.03493,0.15501441);(80.04932,0.12336769);(82.06747,0.06417612);(84.04424,0.04854747);(92.05064,0.09188972);(94.02959,0.0255718);(95.03706,0.02172954);(108.0474,0.75278434);(110.0601,0.47815364);(122.0257,0.08168696);(135.0579,0.03236065);(136.0431,0.05939926);(153.0662,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(51.02269,0.14596398);(53.03816,0.61471688);(54.03387,0.07895956);(55.05422,0.12637855);(58.03036,0.01192425);(65.03956,0.36121837);(66.03499,0.07719873);(67.04363,0.71292206);(68.02288,0.01726854);(69.03793,0.02594915);(70.03159,0.14380155);(78.03493,0.95758549);(79.01742,0.05310309);(80.04932,0.49819283);(81.05681,0.03175682);(82.06434,0.14194804);(84.0474,0.05526552);(92.05064,0.1762071);(94.02959,0.05060085);(95.03706,0.08214142);(103.0304,0.02168608);(108.0474,1.0);(109.0514,0.01936919);(110.0601,0.68688023);(122.0257,0.10358037);(135.0579,0.0310772);(153.0704,0.16619814)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(51.02269,0.5587406);(52.01931,0.0439199);(53.03816,0.81311452);(54.03387,0.11983083);(55.05422,0.07587478);(58.03036,0.03242481);(63.02201,0.01492915);(65.03956,0.37218045);(66.03499,0.18710237);(67.04363,0.93254772);(68.02573,0.05808994);(70.02869,0.04590804);(78.03493,1.0);(79.01742,0.0336177);(80.04932,0.438476);(81.05681,0.03021978);(82.06747,0.02732794);(92.04733,0.06203008);(94.02959,0.05089647);(95.03706,0.02107432);(108.0474,0.24070995);(110.0601,0.13945922);(122.0257,0.02906304)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(28.01872406,0.0556945211);(30.03437413,0.0569013279);(44.01363868,0.038116709);(44.05002419,0.0036402904);(51.0234751,0.0069291015);(52.01872406,0.0019923241);(54.03437413,0.0017530497);(55.01838972,0.0205657058);(58.02928875,0.0591128631);(70.02928875,0.0406506743);(72.04493881,0.0102836436);(78.03437413,0.0025394296);(79.01838972,0.0544559469);(80.05002419,0.0034243333);(81.03403978,0.0143238631);(82.02928875,0.2042165749);(84.04493881,0.06311062);(96.04493881,0.2071865391);(99.05583784,0.0321858301);(105.0452732,0.0021707209);(106.0292887,0.0155262252);(108.0449388,0.0110167998);(109.0289544,0.0107913028);(110.0242034,0.0035363937);(110.0605889,1.049449683);(123.0558378,0.1634533429);(124.0398534,1.07279424);(126.0555035,0.1616093787);(127.0507525,0.0245159453);(135.0558378,2.592091041);(153.0664025,94.01596158)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(44.01363868,0.2355041338);(44.05002419,0.0733679753);(51.0234751,0.2620443571);(53.03912516,0.1211825411);(55.01838972,0.1241001873);(57.03403978,0.0478326156);(67.01838972,0.7757261075);(68.05002419,0.0536210187);(70.02928875,0.0356437145);(78.03437413,0.1208771675);(79.01838972,0.7394986141);(80.05002419,1.283999715);(81.03403978,0.7685928627);(82.02928875,0.0877052397);(83.04968984,0.1467232839);(84.04493881,0.0995048241);(92.01363868,1.23731091);(92.99765427,4.350533991);(96.04493881,0.4890856839);(105.0452732,0.1687913592);(106.0292887,0.2503935479);(108.0449388,0.1788642826);(109.0289544,0.2734390736);(110.0242034,9.274538647);(110.0605889,37.2843187);(123.0558378,1.103310226);(124.0398534,0.9039758255);(126.0555035,1.011664007);(127.0507525,0.0443620762);(135.0558378,6.596440718);(153.0664025,31.85704659)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,1.212206967);(28.01872406,1.472867477);(30.03437413,1.06285526);(44.01363868,1.041200447);(51.0234751,5.671067675);(52.01872406,4.419398148);(53.03912516,2.980351431);(54.03437413,4.159256024);(55.01838972,8.881873775);(58.02928875,2.658128063);(67.01838972,0.7184087622);(70.02928875,4.334372863);(72.04493881,1.850290965);(78.03437413,1.58639751);(79.01838972,11.72369683);(80.05002419,2.974865959);(81.03403978,4.51082372);(82.02928875,5.056023186);(84.04493881,3.306201817);(96.04493881,3.528928453);(97.04018778,0.8464890587);(106.0292887,2.438772781);(108.0449388,1.974719545);(109.0401878,0.7697541774);(110.0605889,6.001252714);(123.0558378,1.432188082);(124.0398534,4.135662052);(126.0555035,0.7352555139);(127.0507525,0.5907284933);(135.0558378,4.408243368);(153.0664025,3.51771888)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(26.003074,0.2737045245);(29.00273965,0.0578982269);(41.99798862,3.149993341);(42.03437413,2.781740706);(51.0234751,0.0039910498);(52.01872406,0.0100919508);(53.00273965,0.0041064854);(54.03437413,0.0144635332);(56.01363868,5.723777778);(58.02928875,0.0396611103);(65.00273965,0.0051564336);(66.03437413,0.0085195995);(68.01363868,0.0960505724);(70.02928875,0.018306324);(76.01872406,0.0088126631);(77.00273965,0.0052893611);(78.03437413,0.0034015243);(79.01838972,0.005786826);(80.01363868,0.0228895549);(82.02928875,0.0923619374);(89.99798862,0.0017238392);(94.02928875,0.0324317227);(106.0292887,0.0018655235);(108.0085533,0.2422200739);(108.0449388,10.58727698);(121.0401878,0.0510492212);(122.0242034,0.0522421272);(124.0398534,0.029490245);(125.0351024,0.0611949247);(133.0401878,1.052763631);(151.0507525,75.56173822)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(41.00273965,0.0742982788);(41.99798862,15.38306838);(42.03437413,0.0534804017);(49.00782503,0.0273653596);(51.0234751,0.0542826604);(52.01872406,0.0798062785);(53.00273965,0.7218874261);(54.03437413,0.0983289472);(55.01838972,0.5989792388);(56.01363868,0.7938342375);(65.00273965,1.326283692);(66.03437413,0.0844951961);(68.01363868,0.0861418802);(70.02928875,0.0254585701);(76.01872406,0.0280849901);(77.00273965,0.0923538289);(78.03437413,0.154239866);(79.01838972,0.3504236922);(80.01363868,0.1160459571);(82.02928875,0.2048225531);(89.99798862,0.4329293419);(94.02928875,0.2254413466);(106.0292887,0.0286772702);(108.0085533,16.519452);(108.0449388,24.3874144);(121.0401878,0.6509928199);(122.0242034,0.6309457629);(124.0398534,0.1721308364);(125.0351024,0.1013773029);(133.0401878,1.312932411);(151.0507525,35.18402508)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(29.00273965,0.3867791554);(41.00273965,2.441736308);(41.99798862,58.39894657);(42.03437413,0.2120098237);(44.01363868,1.292078384);(50.003074,0.4081707269);(51.0234751,0.3723609565);(52.01872406,0.2945249366);(53.00273965,1.177072256);(55.01838972,0.3862402563);(56.01363868,3.102994262);(65.00273965,1.092798989);(66.03437413,1.033657901);(68.01363868,1.937743645);(70.02928875,0.5075434621);(76.01872406,0.7586272347);(77.00273965,4.8062595);(78.03437413,1.234280181);(79.01838972,4.66631381);(80.01363868,0.5600277497);(81.03403978,0.3880773634);(82.02928875,1.434025138);(94.02928875,0.2080327498);(106.0292887,0.3670170521);(108.0085533,0.8763810139);(108.0449388,8.489659455);(121.0401878,0.477656368);(122.0242034,0.8559614967);(124.0398534,0.4453175938);(133.0401878,0.6397719102);(151.0507525,0.7479337494)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(108.04549,49.36);(108.04549,49.36);(108.04549,49.36);(108.04549,49.36);(151.0513,100.0);(151.0513,100.0);(151.0513,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(108.04549,99.87);(108.04549,99.87);(108.04549,99.87);(108.04549,99.87);(151.0513,100.0);(151.0513,100.0);(151.0513,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.99854,100.0);(44.01419,7.65);(51.02402,4.49);(53.00329,4.69);(65.00329,6.72);(67.01894,7.42);(108.04549,6.98);(108.04549,6.98);(108.04549,6.98);(108.04549,6.98)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(108.04439,27.91);(108.04439,27.91);(108.04439,27.91);(108.04439,27.91);(108.04439,27.91);(108.04439,27.91);(108.04439,27.91);(110.06004,31.26);(110.06004,31.26);(110.06004,31.26);(110.06004,31.26);(110.06004,31.26);(110.06004,31.26);(110.06004,31.26);(136.0393,100.0);(136.0393,100.0);(136.0393,100.0);(136.0393,100.0);(136.0393,100.0);(153.06585,72.0);(153.06585,72.0);(153.06585,72.0);(153.06585,72.0);(153.06585,72.0);(153.06585,72.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(44.01309,25.0);(79.01784,8.94);(79.01784,8.94);(80.04948,9.01);(80.04948,9.01);(96.04439,7.85);(108.04439,100.0);(108.04439,100.0);(108.04439,100.0);(108.04439,100.0);(108.04439,100.0);(108.04439,100.0);(108.04439,100.0);(110.06004,43.08);(110.06004,43.08);(110.06004,43.08);(110.06004,43.08);(110.06004,43.08);(110.06004,43.08);(110.06004,43.08);(135.05529,17.48);(135.05529,17.48);(135.05529,17.48);(135.05529,17.48);(135.05529,17.48);(135.05529,17.48);(136.0393,42.35);(136.0393,42.35);(136.0393,42.35);(136.0393,42.35);(136.0393,42.35);(151.0502,6.59);(151.0502,6.59);(151.0502,6.59);(153.06585,65.1);(153.06585,65.1);(153.06585,65.1);(153.06585,65.1);(153.06585,65.1);(153.06585,65.1)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,33.23);(42.03383,8.77);(44.01309,30.27);(51.02293,100.0);(53.03858,20.31);(64.01818,19.55);(65.00219,13.08);(68.01309,7.47);(79.01784,15.82);(79.01784,15.82);(80.04948,23.96);(80.04948,23.96);(82.02874,12.31);(82.02874,12.31);(82.02874,12.31);(82.02874,12.31);(94.02874,7.78);(94.02874,7.78);(96.04439,15.48);(99.05529,9.11);(108.04439,17.48);(108.04439,17.48);(108.04439,17.48);(108.04439,17.48);(108.04439,17.48);(108.04439,17.48);(108.04439,17.48)

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
	Coffee pyrimidines	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
	Coffee pyrimidines		N-methyl-2-pyridone-5-carboxamide	human	urine	host metabolism	Not Available	Not Available	50-70%	C₇H₈N₂O₂	152.058577506	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for N-methyl-2-pyridone-5-carboxamide