metabolite

Showing entry for N-Methylnicotinamide

Identification

PhytoHub ID
PHUB002555
Name
N-Methylnicotinamide
Systematic Name
N-Methylnicotinamide
Synonyms
  • 3-(Methylcarbamoyl)pyridine
  • 3-(N-Methylcarbamoyl)pyridine
  • N-Methyl nicotineamide
  • N-Methyl-3-pyridinecarboxamide
  • N-methylpyridine-3-carboxamide
  • Nicotinic acid methylamide
CAS Number
114-33-0
Average Mass
136.154
Monoisotopic Mass
136.063662886
Chemical Formula
C7H8N2O
IUPAC Name
N-methylpyridine-3-carboxamide
InChI Key
ZYVXHFWBYUDDBM-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)
SMILES
CNC(=O)C1=CC=CN=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.86e+01 g/l
LogS (ALOGPS)
-0.87
LogP (ALOGPS)
-0.21
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
41.99
Refractivity
37.876200000000004
Polarizability
13.871444653571341
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
3.6226282895542377
pKa (strongest acidic)
13.749769804133647
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
Miscellaneous N-containing compound metabolites
Sub-class
Unspecified

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Coffee pyrimidinesN-containing compoundsAlkaloidsPurines and pyrimidinesShow Food Phytochemical
N-MethylnicotinamideN-containing compound metabolitesMiscellaneous N-containing compound metabolitesUnspecifiedShow Food Phytochemical
NicotinamideN-containing compoundsMiscellaneous N-containing compoundsNot AvailableShow Food Phytochemical

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(30.03382302,2.335061535);(31.04164762,1.239774899);(39.02292522,2.704779384);(41.02599842,0.7741587344);(51.01034922,1.293518754);(52.01817382,0.7000959187);(53.02599842,1.025451097);(54.03382302,0.7894533678);(55.04164762,0.7094327868);(57.05729682,0.6454295359);(58.02873712,0.9000294821);(79.04164762,2.958073931);(80.04947222,0.6504749384);(81.05729682,0.951747263);(93.02091252,0.7213366264);(96.04438632,0.824213188);(105.0209125,2.704378948);(106.0161611,0.6905989974);(106.0287371,29.02362039);(107.0317979,2.084330148);(107.0365617,4.794605668);(108.0318103,0.8271966442);(108.0443863,1.909083832);(109.0522109,1.63617283);(110.0600355,0.7836644109);(118.0525454,1.629007271);(119.06037,1.503446431);(120.0318103,0.7890903673);(121.0396349,1.143118685);(135.0552841,2.488427835);(136.0631087,5.962905051)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(30.03382302,2.335061535);(31.04164762,1.239774899);(39.02292522,2.704779384);(41.02599842,0.7741587344);(51.01034922,1.293518754);(52.01817382,0.7000959187);(53.02599842,1.025451097);(54.03382302,0.7894533678);(55.04164762,0.7094327868);(57.05729682,0.6454295359);(58.02873712,0.9000294821);(79.04164762,2.958073931);(80.04947222,0.6504749384);(81.05729682,0.951747263);(93.02091252,0.7213366264);(96.04438632,0.824213188);(105.0209125,2.704378948);(106.0161611,0.6905989974);(106.0287371,29.02362039);(107.0317979,2.084330148);(107.0365617,4.794605668);(108.0318103,0.8271966442);(108.0443863,1.909083832);(109.0522109,1.63617283);(110.0600355,0.7836644109);(118.0525454,1.629007271);(119.06037,1.503446431);(120.0318103,0.7890903673);(121.0396349,1.143118685);(135.0552841,2.488427835);(136.0631087,5.962905051)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(30.03382302,2.335061535);(31.04164762,1.239774899);(39.02292522,2.704779384);(41.02599842,0.7741587344);(51.01034922,1.293518754);(52.01817382,0.7000959187);(53.02599842,1.025451097);(54.03382302,0.7894533678);(55.04164762,0.7094327868);(57.05729682,0.6454295359);(58.02873712,0.9000294821);(79.04164762,2.958073931);(80.04947222,0.6504749384);(81.05729682,0.951747263);(93.02091252,0.7213366264);(96.04438632,0.824213188);(105.0209125,2.704378948);(106.0161611,0.6905989974);(106.0287371,29.02362039);(107.0317979,2.084330148);(107.0365617,4.794605668);(108.0318103,0.8271966442);(108.0443863,1.909083832);(109.0522109,1.63617283);(110.0600355,0.7836644109);(118.0525454,1.629007271);(119.06037,1.503446431);(120.0318103,0.7890903673);(121.0396349,1.143118685);(135.0552841,2.488427835);(136.0631087,5.962905051)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(53.03862,5.4);(58.02882,1.2);(78.0337,6.4);(80.04999,100.0);(92.04963,1.6);(96.04501,1.3);(108.04447,37.9);(119.05974,1.1);(135.05532,1.6);(137.07074,21.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(80.04931,13.3);(108.04423,17.9);(137.07127,100.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(51.02262,11.2);(52.03046,4.3);(53.03846,100.0);(58.02862,9.1);(65.03847,2.5);(78.0335,28.9);(79.04229,5.4);(80.04968,85.5)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(80.04954,20.3);(108.04452,26.7);(137.07221,100.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(51.02285,9.7);(52.03047,6.0);(53.03828,100.0);(58.02837,10.4);(65.0381,3.0);(67.04129,2.0);(78.03345,35.5);(79.04109,7.6);(80.04934,93.9);(108.04403,1.3)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(53.03829,6.1);(58.02855,1.7);(78.0334,7.6);(80.04965,100.0);(92.04968,2.3);(108.04417,32.2);(119.06039,1.1);(137.07105,17.4)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(51.0245,6.4);(52.01768,1.9);(78.035,100.0)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(56.01207,1.9);(78.03526,100.0);(135.05672,11.7)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(51.02374,100.0);(78.03443,81.3)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(28.01872406,0.5480220164);(30.03437413,1.050134301);(31.01838972,0.0022402993);(41.03912516,0.1087925345);(51.0234751,0.0461559024);(52.01872406,0.0562952689);(53.03912516,0.0046766876);(54.03437413,0.0590395162);(55.01838972,0.0065466142);(56.05002419,0.0362037112);(57.03403978,0.0003400725);(58.02928875,0.5438888274);(70.02928875,0.0011136651);(79.01838972,0.0145351003);(80.05002419,0.4365613549);(81.03403978,0.0849135421);(82.02928875,0.0690735628);(83.04968984,0.0120129448);(84.04493881,0.0555165736);(86.06058888,0.0128425681);(92.01363868,0.0058728216);(92.05002419,0.0035800211);(94.02928875,0.0114146598);(97.04018778,0.0296264016);(106.0292887,0.0271018256);(108.0449388,7.732470954);(109.0401878,0.0655210558);(110.0605889,4.131323914);(111.0558378,0.0701421607);(121.0401878,0.0804596531);(137.0714879,84.69358147)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(28.01872406,0.1490222331);(30.03437413,1.791153696);(31.01838972,0.0031653355);(41.03912516,0.43541941);(51.0234751,1.527448741);(52.01872406,0.6715249979);(53.03912516,0.4813078126);(54.03437413,0.8261387734);(55.01838972,0.0302132964);(56.05002419,0.2405829026);(57.03403978,0.0033231402);(58.02928875,1.076136417);(70.02928875,0.0054311519);(79.01838972,1.112334865);(80.05002419,9.675785382);(81.03403978,1.109253352);(82.02928875,0.2947279801);(83.04968984,0.6169747575);(84.04493881,0.1804149582);(86.06058888,0.0570238375);(92.01363868,0.1444735286);(92.05002419,0.3520189231);(94.02928875,0.4614241273);(97.04018778,0.0440407198);(106.0292887,1.54670664);(108.0449388,15.81503579);(109.0401878,0.2366159715);(110.0605889,17.00929702);(111.0558378,0.4538731096);(121.0401878,1.507860388);(137.0714879,42.14127074)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(28.01872406,2.5773056);(30.03437413,1.478860959);(31.01838972,0.5088632035);(41.03912516,4.198787238);(51.0234751,14.09877159);(52.01872406,3.99448248);(53.03912516,5.808856263);(54.03437413,4.230662901);(55.01838972,1.257399355);(56.05002419,1.553449297);(57.03403978,0.1589189655);(58.02928875,6.95482398);(70.02928875,0.2850374433);(79.01838972,0.7615921692);(80.05002419,26.9958216);(81.03403978,5.604723559);(82.02928875,1.865873142);(83.04968984,0.1139203461);(84.04493881,0.4280921591);(86.06058888,0.1850760163);(92.01363868,0.6150311419);(92.05002419,0.0613904157);(94.02928875,0.3432180298);(97.04018778,0.1292113085);(106.0292887,0.0818327872);(108.0449388,12.05331512);(109.0401878,0.1934172077);(110.0605889,1.895027075);(111.0558378,0.3171202368);(121.0401878,0.2152230461);(137.0714879,1.033895368)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(25.00782503,0.0001989105);(26.003074,0.0064026987);(27.0234751,0.0000063164);(28.01872406,0.0925767528);(29.00273965,0.0078059628);(39.0234751,0.005342704);(49.00782503,0.0010620696);(50.003074,0.0038376699);(51.0234751,0.0038909999);(52.01872406,0.0938310459);(53.00273965,0.0051897186);(54.03437413,0.0557862189);(55.01838972,0.0014007681);(56.01363868,1.240078485);(58.02928875,0.0008940169);(68.01363868,0.0009000627);(77.00273965,0.0009745724);(78.03437413,5.01910321);(79.01838972,0.0133640575);(80.01363868,0.0133298796);(82.02928875,0.1073597526);(84.04493881,0.0185436797);(89.99798862,0.0000416151);(92.01363868,0.0018832129);(104.0136387,0.0109784517);(106.0292887,3.568308026);(107.0245377,0.0177494517);(108.0449388,1.933865768);(109.0401878,0.1023001821);(119.0245377,0.1602319833);(135.0558378,87.51276176)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(25.00782503,0.0008253553);(26.003074,0.0768868519);(27.0234751,0.0002123475);(28.01872406,0.1834810828);(29.00273965,0.0591834195);(39.0234751,0.0507696005);(49.00782503,0.0300211599);(50.003074,0.0676249676);(51.0234751,0.0591859616);(52.01872406,0.2930348503);(53.00273965,0.0407621676);(54.03437413,0.0601533716);(55.01838972,0.0086477851);(56.01363868,6.443098865);(58.02928875,0.0093778537);(68.01363868,0.0035693972);(77.00273965,0.0070594515);(78.03437413,17.65367863);(79.01838972,0.0683330466);(80.01363868,0.1083781467);(82.02928875,0.084015111);(84.04493881,0.0209942434);(89.99798862,0.0683555461);(92.01363868,0.1595671114);(104.0136387,0.0303238952);(106.0292887,16.6958324);(107.0245377,0.440497933);(108.0449388,5.566413923);(109.0401878,0.4801531324);(119.0245377,1.490005098);(135.0558378,49.73955729)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(25.00782503,0.1571197634);(26.003074,0.5726311647);(27.0234751,0.2070364529);(28.01872406,1.181371919);(29.00273965,2.260768652);(39.0234751,0.1373501226);(49.00782503,2.199062295);(50.003074,1.488993394);(51.0234751,5.68488008);(52.01872406,3.25747174);(53.00273965,3.601360807);(54.03437413,0.4800353805);(55.01838972,1.179126234);(56.01363868,13.94725884);(58.02928875,0.5732719776);(68.01363868,1.072858403);(77.00273965,0.1442418032);(78.03437413,50.7144524);(79.01838972,0.533211037);(80.01363868,1.015027426);(82.02928875,1.821143945);(84.04493881,0.2667204197);(89.99798862,0.1817721082);(92.01363868,0.4648954214);(104.0136387,0.1654997634);(106.0292887,2.602120151);(107.0245377,0.4855386527);(108.0449388,1.198555949);(109.0401878,0.5901652826);(119.0245377,0.9543026541);(135.0558378,0.8617557647)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(78.03492,100.0);(78.03492,100.0);(78.03492,100.0);(78.03492,100.0);(135.05639,77.16);(135.05639,77.16);(135.05639,77.16);(135.05639,77.16);(135.05639,77.16);(135.05639,77.16);(135.05639,77.16)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(78.03492,100.0);(78.03492,100.0);(78.03492,100.0);(78.03492,100.0)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(50.00362,6.94);(51.02402,3.01);(52.01927,6.77);(52.01927,6.77);(54.03492,3.16);(54.03492,3.16);(78.03492,100.0);(78.03492,100.0);(78.03492,100.0);(78.03492,100.0);(109.04074,4.13);(109.04074,4.13)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(80.04948,10.67);(80.04948,10.67);(80.04948,10.67);(80.04948,10.67);(106.02874,25.83);(106.02874,25.83);(106.02874,25.83);(106.02874,25.83);(106.02874,25.83);(106.02874,25.83);(137.07094,100.0);(137.07094,100.0);(137.07094,100.0);(137.07094,100.0);(137.07094,100.0);(137.07094,100.0);(137.07094,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(53.03858,23.0);(63.02293,38.1);(79.01784,34.66);(79.01784,34.66);(80.04948,100.0);(80.04948,100.0);(80.04948,100.0);(80.04948,100.0);(106.02874,67.81);(106.02874,67.81);(106.02874,67.81);(106.02874,67.81);(106.02874,67.81);(106.02874,67.81);(110.06004,21.19);(110.06004,21.19);(110.06004,21.19);(119.06037,20.78);(119.06037,20.78);(119.06037,20.78);(119.06037,20.78);(119.06037,20.78);(137.07094,76.81);(137.07094,76.81);(137.07094,76.81);(137.07094,76.81);(137.07094,76.81);(137.07094,76.81);(137.07094,76.81)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(39.02293,43.68);(51.02293,62.0);(53.03858,40.12);(63.02293,34.86);(66.03383,30.87);(78.03383,100.0);(78.03383,100.0);(78.03383,100.0);(79.01784,28.31);(79.01784,28.31);(80.04948,42.84);(80.04948,42.84);(80.04948,42.84);(80.04948,42.84)

Food Sources

NameGroup
CoffeeCoffee and coffee products PublicationsShow

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
Coffee pyrimidinesCoffeeCoffee and coffee products PublicationsShow
N-MethylnicotinamideCoffeeCoffee and coffee products PublicationsShow
NicotinamideCoffeeCoffee and coffee products PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
N-Methylnicotinamide N-MethylnicotinamidehumanurineunchangedNot AvailableNot Available1-5%C7H8N2O136.063662886 Detailed Intervention Studies Publications
Coffee pyrimidines N-Methylnicotinamidehumanplasma, urinehost metabolism3h-5h0.5-2µmol/L10-30%C7H8N2O136.063662886 Detailed Intervention Studies Publications
Nicotinamide N-Methylnicotinamidehumanserum, urinehost metabolism1h-3hNot Available10-30%C7H8N2O136.063662886 Detailed Intervention Studies Publications
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