PhytoHub: Showing entry for N-Methyl-4-pyridone-5-carboxamide

N-Methyl-4-pyridone-5-carboxamide

Identification

PhytoHub ID

PHUB002557

Name

N-Methyl-4-pyridone-5-carboxamide

Systematic Name

N-Methyl-4-pyridone-5-carboxamide

Synonyms

1-Methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide
1-Methyl-4-pyridone-3-carboximide
1-Methyl-4-pyridone-5-carboxamide
1,4-Dihydro-1-methyl-4-oxo-3-pyridinecarboxamide
3-(Aminocarbonyl)-1-methyl-4(1H)-pyridone
3-Pyridinecarboxamide, 1,4-dihydro-1-methyl-4-oxo-
5-Aminocarbonyl-1-methyl-4(1H)-pyridone
N-methyl-4-pyridone-3-carboxamide
n-methyl-4-pyridone-5-carboxamide
N'-Methyl-4-pyridone-5-carboxamide
N'-Methyl-4-pyridone-5-carboxamide
N1-Methyl-4-pyridone-5-carboxamide

CAS Number

769-49-3

Average Mass

152.153

Monoisotopic Mass

152.058577506

Chemical Formula

C₇H₈N₂O₂

IUPAC Name

1-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

InChI Key

KTLRWTOPTKGYQY-UHFFFAOYSA-N

InChI Identifier

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

SMILES

CN1C=CC(=O)C(=C1)C(N)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.15e+02 g/l
LogS (ALOGPS): -0.12
LogP (ALOGPS): -1.02
Hydrogen Acceptors: 3
Hydrogen Donors: 1
Rotatable Bond Count: 1
Polar Surface Area: 63.4
Refractivity: 40.807599999999994
Polarizability: 14.701437263061488
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -1.101877609805792
pKa (strongest acidic): 15.726987756581185
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

HMDB: HMDB0004194
ChEBI: 27838
PubChem: 440810
FooDB (Compounds): FDB023331

Taxonomy as Metabolite

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

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
N-Methyl-4-pyridone-5-carboxamide	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

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,1.630493713);(26.01510062,1.001666951);(27.02292522,1.645539033);(41.00219012,1.79309951);(44.01308792,1.621932678);(53.00219012,1.079142601);(54.03382302,1.090815422);(55.01783932,0.9132098335);(68.04947222,1.843698613);(79.00526332,1.043553675);(80.01308792,1.371854725);(81.02091252,1.231874894);(82.02873712,1.594377564);(83.03656172,0.8503559235);(84.04438632,1.267580414);(107.0365617,3.844283039);(108.0443863,3.755110483);(109.0522109,3.136316594);(110.0600355,0.9166326345);(111.0314758,0.8272607251);(122.0474595,0.8072662883);(124.0267244,0.8280581316);(124.0631087,1.760489338);(134.0474595,2.712524227);(135.0314758,2.204465319);(135.0552841,2.423788813);(136.0393004,5.113015796);(150.0423736,0.8814188475);(151.0501982,2.616393306);(152.0580228,10.99119438);(153.0608955,0.9634918081)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(25.00727602,1.630493713);(26.01510062,1.001666951);(27.02292522,1.645539033);(41.00219012,1.79309951);(44.01308792,1.621932678);(53.00219012,1.079142601);(54.03382302,1.090815422);(55.01783932,0.9132098335);(68.04947222,1.843698613);(79.00526332,1.043553675);(80.01308792,1.371854725);(81.02091252,1.231874894);(82.02873712,1.594377564);(83.03656172,0.8503559235);(84.04438632,1.267580414);(107.0365617,3.844283039);(108.0443863,3.755110483);(109.0522109,3.136316594);(110.0600355,0.9166326345);(111.0314758,0.8272607251);(122.0474595,0.8072662883);(124.0267244,0.8280581316);(124.0631087,1.760489338);(134.0474595,2.712524227);(135.0314758,2.204465319);(135.0552841,2.423788813);(136.0393004,5.113015796);(150.0423736,0.8814188475);(151.0501982,2.616393306);(152.0580228,10.99119438);(153.0608955,0.9634918081)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(40.01749,37.6);(42.03324,91.7);(51.02246,6.4);(53.03831,60.5);(54.03369,2.5);(67.0173,10.2);(68.04969,9.4);(78.03446,11.0);(80.04938,56.6);(81.05434,5.0);(84.04417,16.6);(92.04953,100.0);(93.05654,27.9);(95.01255,10.5);(108.04468,69.6);(109.04855,5.8);(136.03986,27.3);(153.06834,5.5)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(108.04473,7.11);(121.05081,13.49);(136.03958,61.28);(137.04311,4.23);(153.06664,100.0);(154.06853,8.97);(175.04803,3.24)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(53.03834,1.4);(80.04937,2.2);(92.04936,10.2);(108.04466,10.7);(136.03958,100.0);(137.04311,8.5);(153.0663,10.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(61.04739,1.7);(108.04485,8.5);(136.03949,61.7);(137.04311,5.0);(153.06607,100.0);(154.06885,10.0);(155.05337,1.1);(175.04836,3.3)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(80.0491,1.63);(92.04964,7.79);(108.04473,7.07);(136.03958,100.0);(137.04311,7.18);(153.06664,9.53);(154.06853,1.02)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.03317,38.42);(53.03838,41.79);(67.01735,9.75);(68.04929,4.12);(79.01885,1.91);(80.0491,26.32);(81.05196,1.64);(84.04421,9.71);(92.04964,100.0);(93.05264,4.21);(95.01235,11.04);(108.04473,23.45);(109.04787,1.5);(136.03958,26.86);(137.04311,2.34);(153.06664,4.9);(175.04803,2.32)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.03369,3.0);(53.03865,4.81);(67.01875,1.16);(80.04996,6.64);(92.05137,41.9);(95.01423,3.37);(108.0447,14.45);(136.0401,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(92.05137,4.29);(108.0447,1.57);(136.0401,100.0);(153.0673,15.81)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.03369,30.21);(51.02317,1.28);(53.03865,35.6);(67.01875,8.43);(68.0491,3.41);(78.03556,2.0);(79.01806,1.85);(80.04996,25.42);(84.04491,8.55);(92.05137,100.0);(95.01423,10.82);(108.0447,27.59);(136.0401,30.93)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(41.0276,2.5);(42.03369,100.0);(51.02317,5.8);(52.01731,1.09);(53.03865,75.08);(56.05099,2.11);(65.02618,3.26);(67.01875,13.4);(68.05195,4.52);(78.03556,2.4);(79.01806,2.12);(80.04996,19.08);(84.04491,21.05);(92.05137,64.2);(95.01423,7.66);(108.0447,9.96);(136.0401,3.8)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(53.03834,0.014);(80.04937,0.022);(92.04936,0.102);(108.04466,0.107);(136.03958,1.0);(137.04311,0.085);(153.0663,0.1)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(51.02246,0.064);(53.03831,0.605);(54.03369,0.025);(67.0173,0.102);(68.04969,0.094);(78.03446,0.11);(80.04938,0.566);(81.05434,0.05);(84.04417,0.166);(92.04953,1.0);(93.05654,0.279);(95.01255,0.105);(108.04468,0.696);(109.04855,0.058);(136.03986,0.273);(153.06834,0.055)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(80.0491,0.01626569);(92.04964,0.0778943);(108.04473,0.07069064);(136.03958,1.0);(137.04311,0.07176202);(153.06664,0.09528234);(154.06853,0.01019154)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(53.03838,0.41788543);(67.01735,0.09748493);(68.04929,0.04115126);(79.01885,0.01908746);(80.0491,0.26323098);(81.05196,0.0163809);(84.04421,0.09712671);(92.04964,1.0);(93.05264,0.0420623);(95.01235,0.11037206);(108.04473,0.23445827);(109.04787,0.0150232);(136.03958,0.26856893);(137.04311,0.02344362);(153.06664,0.0489658)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(92.05137,0.04288129);(108.0447,0.01570025);(136.0401,1.0);(153.0673,0.15814497)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(53.03865,0.04808174);(67.01875,0.01160241);(80.04996,0.06639544);(92.05137,0.41903611);(95.01423,0.03365333);(108.0447,0.14447647);(136.0401,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(51.02317,0.01275248);(53.00092,0.03855761);(53.03865,0.35598884);(67.01875,0.08434283);(68.0491,0.03413699);(78.03556,0.02001284);(79.01806,0.0184629);(80.04996,0.25420914);(84.04491,0.08545981);(92.05137,1.0);(95.01423,0.1082178);(108.0447,0.2758829);(136.0401,0.30927402)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(51.02317,0.05801498);(52.01731,0.0109254);(53.00344,0.3281768);(53.03865,0.75082686);(56.05099,0.0210612);(65.02618,0.03260296);(67.01875,0.13399724);(68.05195,0.04515588);(78.03556,0.02401814);(79.01806,0.0212022);(80.04996,0.19081171);(84.04491,0.21049918);(92.05137,0.64201604);(95.01423,0.07660668);(108.0447,0.09964186);(136.0401,0.0380012)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(28.01872406,0.1018597151);(30.03437413,0.0466824353);(44.01363868,0.0535460374);(52.01872406,0.0006378533);(54.03437413,0.0531613326);(55.01838972,0.1151960918);(57.03403978,0.0037578821);(70.02928875,0.1279770217);(72.04493881,0.0040787868);(79.01838972,0.0721582911);(80.05002419,0.000341445);(81.03403978,0.0305963119);(81.04527316,0.0011234873);(82.02928875,0.0561435262);(83.04968984,0.0003909166);(84.04493881,0.0195492274);(97.04018778,0.0191123292);(99.05583784,0.0213553523);(100.0398534,0.0253149359);(105.0452732,0.001520435);(106.0292887,0.3733870355);(108.0449388,0.2214542473);(109.0289544,0.0453461845);(109.0401878,0.0019973309);(110.0605889,0.4011021703);(123.0558378,0.015114622);(124.0398534,3.250170006);(126.0555035,0.8291924741);(127.0507525,0.0488835819);(135.0558378,6.405698495);(153.0664025,87.65315044)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(28.01872406,0.008903099);(30.03437413,0.0084069272);(44.01363868,0.7417952866);(52.01872406,0.0138263281);(54.03437413,0.0443752517);(55.01838972,0.3982410057);(56.05002419,0.0198270328);(57.03403978,0.1004016582);(70.02928875,0.047885741);(72.04493881,0.0390415303);(79.01838972,0.3972072543);(80.05002419,0.205560273);(81.03403978,0.6253265466);(82.02928875,0.1273622214);(83.04968984,0.1618884482);(84.04493881,0.0809244271);(97.04018778,0.013092567);(99.05583784,0.0214004532);(100.0398534,0.2511103454);(105.0452732,0.0465494637);(106.0292887,0.3926580349);(108.0449388,0.5009552163);(109.0289544,0.5104128365);(109.0401878,0.0429392087);(110.0605889,26.08160189);(123.0558378,0.2259414227);(124.0398534,1.219384845);(126.0555035,1.176948558);(127.0507525,0.1282966728);(135.0558378,28.25390506);(153.0664025,38.11383039)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(28.01872406,1.136177441);(30.03437413,1.152301812);(44.01363868,2.330776512);(52.01872406,0.4808020176);(54.03437413,3.327511887);(55.01838972,20.41252613);(56.05002419,0.1610481467);(57.03403978,1.22826022);(68.01363868,0.7695359648);(70.02928875,12.1470945);(72.04493881,0.4671290439);(79.01838972,4.761468345);(80.05002419,0.636089007);(81.03403978,3.185164252);(82.02928875,5.434941353);(84.04493881,3.40577053);(97.04018778,0.4609422617);(99.05583784,0.2318459876);(100.0398534,0.3105292602);(105.0452732,0.4754963725);(106.0292887,7.379354514);(108.0449388,7.089522156);(109.0289544,0.7005908326);(109.0401878,0.3038952879);(110.0605889,2.551711282);(123.0558378,0.3210828617);(124.0398534,5.453491602);(126.0555035,1.443437405);(127.0507525,0.3726802975);(135.0558378,7.639475804);(153.0664025,4.229346919)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(25.00782503,0.0005513246);(27.0234751,0.0000333168);(28.01872406,0.0024219386);(29.00273965,0.0000010294);(41.99798862,2.812744956);(44.01363868,0.0007185912);(50.003074,0.0053802336);(52.01872406,0.0539370467);(53.00273965,0.017322625);(54.03437413,0.0139951309);(55.01838972,0.0009034785);(68.01363868,0.1076186318);(70.02928875,0.0419427451);(77.00273965,0.0056652829);(78.03437413,0.0041666464);(79.01838972,0.0151267789);(80.01363868,0.0881184163);(81.03403978,0.0009365232);(82.02928875,0.2902598152);(95.02453772,0.0042373201);(98.02420337,0.0186985379);(107.0133043,0.0044887095);(107.0245377,0.0040231143);(108.0449388,18.1455966);(109.0038023,0.0006040851);(121.0401878,0.0318224437);(122.0242034,0.0690573111);(124.0398534,0.0554040833);(125.0351024,0.4014270907);(133.0401878,1.700538824);(151.0507525,76.10225737)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(25.00782503,0.0108633567);(27.0234751,0.0015418815);(28.01872406,0.0255043493);(29.00273965,0.0004164804);(41.99798862,14.681139);(44.01363868,0.1003396924);(50.003074,0.0402317196);(52.01872406,0.2983879561);(53.00273965,0.1414447957);(54.03437413,0.0583756966);(55.01838972,0.053989992);(68.01363868,0.2881863542);(70.02928875,0.0648779426);(77.00273965,0.0424553418);(78.03437413,0.3573010696);(79.01838972,0.2170186849);(80.01363868,1.568323792);(81.03403978,0.0212929817);(82.02928875,2.874539445);(95.02453772,0.2406775996);(98.02420337,0.2432629443);(107.0133043,0.00764916);(107.0245377,0.3337807872);(108.0449388,35.43052316);(109.0038023,0.1639156237);(121.0401878,0.6436952697);(122.0242034,0.2187276482);(124.0398534,0.0973097399);(125.0351024,8.432523056);(133.0401878,2.943787084);(151.0507525,30.39791739)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(25.00782503,0.4898556485);(27.0234751,0.2499305832);(28.01872406,0.1898627182);(29.00273965,0.1248391273);(41.99798862,24.24138395);(44.01363868,0.7555929591);(50.003074,2.117849363);(52.01872406,1.683735525);(53.00273965,23.44254299);(54.03437413,0.2565932138);(55.01838972,6.744823056);(68.01363868,5.75206464);(70.02928875,2.081292189);(77.00273965,2.265538471);(78.03437413,0.5487862137);(79.01838972,3.896584393);(80.01363868,0.5926882211);(81.03403978,0.5526771664);(82.02928875,1.261953008);(95.02453772,0.0182153327);(98.02420337,0.7871372265);(107.0133043,0.0207481858);(107.0245377,0.018050368);(108.0449388,20.25889268);(109.0038023,0.0955420101);(121.0401878,0.1218056095);(122.0242034,0.1887985809);(124.0398534,0.166176798);(125.0351024,0.2152952634);(133.0401878,0.2552683656);(151.0507525,0.6054761415)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(108.04439,11.54);(108.04439,11.54);(108.04439,11.54);(108.04439,11.54);(108.04439,11.54);(135.05529,19.12);(135.05529,19.12);(135.05529,19.12);(135.05529,19.12);(135.05529,19.12);(136.0393,100.0);(136.0393,100.0);(136.0393,100.0);(136.0393,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(107.01276,6.47);(108.04439,45.31);(108.04439,45.31);(108.04439,45.31);(108.04439,45.31);(108.04439,45.31);(109.02841,13.19);(110.06004,21.05);(110.06004,21.05);(110.06004,21.05);(135.05529,9.09);(135.05529,9.09);(135.05529,9.09);(135.05529,9.09);(135.05529,9.09);(136.0393,100.0);(136.0393,100.0);(136.0393,100.0);(136.0393,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(44.01309,20.47);(53.00219,33.66);(54.03383,44.43);(54.03383,44.43);(55.01784,28.54);(56.04948,19.81);(56.04948,19.81);(57.03349,27.28);(68.04948,15.68);(78.03383,19.0);(79.01784,16.79);(80.04948,48.61);(82.02874,40.35);(83.06037,14.79);(84.04439,20.64);(84.04439,20.64);(107.01276,13.7);(108.04439,100.0);(108.04439,100.0);(108.04439,100.0);(108.04439,100.0);(108.04439,100.0);(109.02841,28.64);(135.05529,12.7);(135.05529,12.7);(135.05529,12.7);(135.05529,12.7);(135.05529,12.7);(136.0393,69.71);(136.0393,69.71);(136.0393,69.71);(136.0393,69.71)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(108.04549,42.5);(108.04549,42.5);(108.04549,42.5);(151.0513,100.0);(151.0513,100.0);(151.0513,100.0);(151.0513,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(82.02984,3.6);(108.04549,100.0);(108.04549,100.0);(108.04549,100.0);(151.0513,10.18);(151.0513,10.18);(151.0513,10.18);(151.0513,10.18)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.99854,38.58);(52.01927,100.0);(54.03492,61.01);(67.01894,22.74);(77.00329,19.85);(82.02984,43.13);(108.04549,90.71);(108.04549,90.71);(108.04549,90.71)

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
	N-Methyl-4-pyridone-5-carboxamide	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
	N-Methyl-4-pyridone-5-carboxamide		N-Methyl-4-pyridone-5-carboxamide	human	urine	unchanged	Not Available	Not Available	<1%	C₇H₈N₂O₂	152.058577506		Publications
	Coffee pyrimidines		N-Methyl-4-pyridone-5-carboxamide	human	plasma, urine	host metabolism	5h-8h	0.5-2µmol/L	5-10%	C₇H₈N₂O₂	152.058577506	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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