PhytoHub: Showing entry for 1,3,7-Trimethyluric acid

1,3,7-Trimethyluric acid

Identification

PhytoHub ID

PHUB002336

Name

1,3,7-Trimethyluric acid

Systematic Name

1,3,7-trimethyl-9H-purine-2,6,8-trione

Synonyms

1,3,7-trimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
1,3,7-trimethylate
8-oxy-caffeine

CAS Number

5415-44-1

Average Mass

210.193

Monoisotopic Mass

210.075290198

Chemical Formula

C₈H₁₀N₄O₃

IUPAC Name

1,3,7-trimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione

InChI Key

BYXCFUMGEBZDDI-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)

SMILES

CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2C

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 2.83e+01 g/l
LogS (ALOGPS): -0.87
LogP (ALOGPS): -0.49
Hydrogen Acceptors: 3
Hydrogen Donors: 1
Rotatable Bond Count: 0
Polar Surface Area: 72.96000000000001
Refractivity: 60.3187
Polarizability: 19.8111246280317
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -5.670348659606715
pKa (strongest acidic): 8.463980111537293
Number of Rings: 2
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

PubChem: 79437
ChEBI: 691622
HMDB: 0002123

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
Caffeine	N-containing compounds	Alkaloids	Purines and pyrimidines	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Imidazopyrimidines
Super-class: Organoheterocyclic compounds
Sub-class: Purines and purine derivatives
Direct Parent Name: Xanthines
Alternative Parent Names: ["6-oxopurines", "Alkaloids and derivatives", "Azacyclic compounds", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactams", "N-substituted imidazoles", "Organic oxides", "Organonitrogen compounds", "Organooxygen compounds", "Organopnictogen compounds", "Pyrimidones", "Ureas", "Vinylogous amides"]
External Descriptor Annotations: ["Purine alkaloids", "a small molecule", "oxopurine"]
Substituent Names: ["6-oxopurine", "Alkaloid or derivatives", "Aromatic heteropolycyclic compound", "Azacycle", "Azole", "Heteroaromatic compound", "Hydrocarbon derivative", "Imidazole", "Lactam", "N-substituted imidazole", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Purinone", "Pyrimidine", "Pyrimidone", "Urea", "Vinylogous amide", "Xanthine"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.02599842,1.374490489);(57.02091252,1.318221402);(68.03689622,1.210700192);(69.02091252,1.06483944);(82.05254542,1.108696866);(96.03181032,1.906426479);(123.0427081,1.172294862);(124.0267244,1.143913221);(124.0505327,1.063314102);(125.0583573,2.908293914);(126.0661819,0.970262672);(151.0376222,1.002448147);(152.0454468,2.657865958);(153.0532714,9.683715256);(154.061096,4.073781679);(155.0689206,2.787578149);(156.0767452,2.103587439);(167.0689206,2.542711543);(168.0767452,0.9640001322);(179.0325363,0.9414689256);(180.0641692,1.37298565);(181.0481855,2.703127895);(181.0719938,2.476999879);(182.0560101,1.349823832);(182.0798184,5.093282725);(183.0638347,1.448803423);(192.0641692,0.901696559);(194.0434341,1.732875297);(195.0512587,4.296621015);(209.0669079,2.243973251);(210.0747325,3.688616078)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(41.02599842,1.374490489);(57.02091252,1.318221402);(68.03689622,1.210700192);(69.02091252,1.06483944);(82.05254542,1.108696866);(96.03181032,1.906426479);(123.0427081,1.172294862);(124.0267244,1.143913221);(124.0505327,1.063314102);(125.0583573,2.908293914);(126.0661819,0.970262672);(151.0376222,1.002448147);(152.0454468,2.657865958);(153.0532714,9.683715256);(154.061096,4.073781679);(155.0689206,2.787578149);(156.0767452,2.103587439);(167.0689206,2.542711543);(168.0767452,0.9640001322);(179.0325363,0.9414689256);(180.0641692,1.37298565);(181.0481855,2.703127895);(181.0719938,2.476999879);(182.0560101,1.349823832);(182.0798184,5.093282725);(183.0638347,1.448803423);(192.0641692,0.901696559);(194.0434341,1.732875297);(195.0512587,4.296621015);(209.0669079,2.243973251);(210.0747325,3.688616078)
LC-MS/MS	Quattro_QQQ	N/A	low	View Spectrum	(196.0,4.094);(211.0,100.0)
LC-MS/MS	Quattro_QQQ	N/A	med	View Spectrum	(42.0,47.736);(56.0,15.328);(57.0,20.368);(68.0,18.82);(69.0,17.078);(83.0,100.0);(84.0,20.202);(85.0,36.496);(98.0,7.388);(99.0,9.587);(110.0,9.967);(111.0,31.038);(124.0,14.377);(125.0,8.101);(126.0,60.099);(138.0,22.188);(139.0,65.3);(151.0,10.376);(152.0,21.71);(153.0,19.505);(154.0,20.751);(195.0,7.269);(196.0,93.97);(211.0,27.49)
LC-MS/MS	Quattro_QQQ	N/A	high	View Spectrum	(42.0,91.025);(43.0,24.215);(53.0,12.938);(56.0,58.246);(57.0,41.44);(58.0,14.625);(67.0,30.392);(68.0,100.0);(69.0,33.066);(82.0,16.182);(83.0,56.144);(84.0,39.891);(85.0,19.768);(110.0,14.11);(111.0,17.533);(124.0,11.429);(137.0,10.024);(138.0,17.004);(139.0,16.223);(151.0,13.532)
LC-MS/MS	Linear Ion Trap	negative	Not Available	View Spectrum	(124.04497,1.474205);(125.03354,0.58408);(152.049295,1.424746);(194.062582,100.0);(209.11426,7.486054)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(69.897101,11.320185);(82.914562,3.195433);(85.943319,3.785462);(109.95435,1.570148);(110.916334,3.442242);(123.997762,5.993366);(125.974835,26.488272);(126.998936,2.071943);(135.988112,0.754767);(138.063658,4.754805);(140.009846,0.929964);(142.02546,0.535692);(152.01573,1.504928);(152.995985,2.378063);(154.003384,100.0);(155.072295,3.887783);(166.066349,2.131597);(167.046058,16.628562);(168.009253,2.404288);(169.026086,5.251009);(183.084532,31.326859);(193.026905,0.562308);(194.085943,8.088408);(195.022772,0.95975);(196.034599,81.021826);(211.064027,1.033985)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.03357,37.71);(43.01785,1.25);(56.04819,5.24);(57.04555,6.99);(58.06749,1.11);(68.0374,2.89);(69.04681,5.7);(71.06172,1.36);(83.06261,36.12);(84.03499,1.46);(85.04169,20.83);(98.07138,1.3);(99.05552,4.22);(110.0748,1.41);(111.0481,3.93);(124.0911,4.89);(125.0588,1.68);(126.0689,84.82);(138.0326,1.52);(139.0408,20.82);(140.0854,1.12);(142.0628,1.79);(151.0645,1.86);(152.0723,6.34);(153.0578,4.96);(154.0637,83.52);(167.0953,3.8);(169.0746,1.73);(183.0921,4.03);(196.0637,66.36);(211.087,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.03357,100.0);(43.01785,3.17);(44.05019,1.14);(53.0133,2.09);(56.04819,14.61);(57.04555,18.76);(58.02802,2.39);(67.02976,4.43);(68.0374,20.35);(69.04681,10.6);(71.06172,2.8);(81.04462,1.23);(82.05521,4.83);(83.06261,46.59);(84.03182,7.33);(85.04169,50.37);(97.07174,1.43);(98.05086,4.3);(99.05552,7.47);(110.035,3.64);(111.0445,11.47);(112.0294,2.21);(124.0527,2.44);(125.0588,5.17);(126.0689,45.79);(137.0443,2.27);(138.0326,7.17);(139.0408,41.67);(142.0628,2.28);(151.0645,5.21);(152.0723,8.39);(153.0536,6.15);(154.0637,15.11);(183.0875,1.67);(196.0637,25.47);(211.087,5.91)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.99782,8.5);(124.05277,38.0);(137.02402,50.2);(152.0465,6.3);(179.02247,5.4);(194.04555,100.0);(209.06938,42.4)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(124.05337,1.5);(137.02273,1.5);(152.04601,1.3);(194.04555,14.1);(209.06862,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.99833,85.0);(42.80583,1.5);(55.02977,4.3);(80.00133,35.3);(94.00554,5.8);(108.01937,3.2);(113.83582,2.7);(121.02556,1.6);(121.9999,11.9);(124.05253,17.8);(135.00913,1.9);(137.024,100.0);(150.03388,1.8);(179.01979,10.1);(193.03419,6.2);(194.04654,4.1)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(40.00734,1.01);(42.00062,100.0);(52.00716,2.36);(55.03164,11.23);(80.00391,12.09);(94.00587,10.74);(108.0215,2.65);(122.0022,13.78);(124.054,8.56);(137.0273,72.8);(165.0462,1.63);(179.0266,10.7);(193.0379,2.4);(194.0462,3.11)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.99838,24.2);(55.03164,1.17);(80.00391,4.81);(94.00587,3.53);(122.0022,5.31);(124.054,32.05);(137.0273,100.0);(152.0509,5.14);(165.0462,1.28);(179.022,11.63);(193.0427,2.58);(194.0462,83.57);(209.0714,60.15)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.99838,40.36);(52.00716,1.13);(55.03164,2.73);(80.00391,6.66);(94.00587,5.85);(108.0215,1.07);(122.0022,7.42);(124.054,19.55);(137.0273,100.0);(152.0509,1.16);(165.0462,1.92);(179.0266,12.7);(193.0427,2.85);(194.0462,23.27);(209.0714,4.06)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.99838,4.71);(124.054,10.42);(137.0273,25.31);(152.0509,1.48);(179.0266,3.34);(194.0462,30.33);(209.0714,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.99848,1.83);(121.99995,2.97);(124.05325,25.11);(137.02681,58.26);(152.04399,6.55);(179.02458,14.75);(193.0365,2.45);(194.04791,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(41.02528,4.74);(42.03357,100.0);(43.01785,4.93);(53.0133,8.73);(54.03162,1.09);(55.03913,1.8);(56.04044,19.57);(57.04555,19.88);(58.02802,3.33);(67.02976,10.84);(68.0374,38.58);(69.04681,5.46);(71.06172,1.97);(82.05208,4.35);(83.05946,14.55);(84.03182,6.79);(85.04169,25.13);(98.05086,3.23);(99.05552,1.35);(110.035,3.69);(111.0445,5.59);(123.0659,1.02);(124.0527,2.32);(125.0588,1.45);(126.0689,3.96);(137.0443,3.59);(138.0326,3.65);(139.0408,12.9);(151.0645,4.41);(152.0681,1.67);(153.0578,1.2);(196.0637,1.33)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(126.06825,1.9);(139.04041,1.1);(154.06452,3.5);(196.06202,6.1);(211.08557,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.03559,14.4);(55.03159,2.3);(56.03857,2.3);(57.04646,2.8);(67.03101,3.1);(68.03953,3.1);(69.04733,4.4);(79.03268,1.2);(81.04765,1.6);(83.06309,23.1);(85.04258,5.4);(95.05989,1.4);(97.07664,1.6);(98.05096,4.1);(99.05634,4.6);(110.03869,3.5);(111.04524,5.2);(124.0904,7.8);(126.06897,35.7);(138.03272,1.1);(139.03986,19.2);(142.06272,5.2);(151.05617,1.2);(152.07287,11.6);(153.05565,9.4);(154.06463,32.9);(167.09552,10.9);(169.07571,3.4);(179.06073,1.7);(183.09079,7.1);(195.05238,4.0);(196.06272,75.8);(211.08563,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(41.02732,5.8);(42.0356,100.0);(43.0308,4.7);(44.01468,5.9);(53.01526,22.5);(53.99907,4.1);(55.04412,2.9);(56.03931,69.9);(57.04707,45.0);(58.03103,1.1);(66.03633,2.5);(67.03171,17.6);(68.03929,97.3);(69.04716,21.8);(70.05484,4.2);(71.06216,8.1);(81.04684,4.3);(82.05424,13.5);(83.02624,19.7);(84.03472,11.4);(85.0423,27.0);(95.02898,1.4);(96.03526,6.5);(97.0763,2.2);(98.05058,4.3);(99.04537,5.2);(108.05784,2.5);(109.04163,2.1);(110.03794,10.8);(111.04458,19.4);(112.02659,1.9);(122.03576,4.4);(123.06737,3.5);(124.05221,7.2);(125.05982,5.6);(126.0685,2.3);(137.04895,10.6);(138.03275,21.9);(139.04174,18.5);(151.06402,9.9);(152.07273,5.1);(153.05508,3.2);(154.06349,3.0);(196.06003,1.9)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(74.05965,46.3);(81.06947,3.5);(115.07562,9.6);(133.08594,5.2);(148.07761,9.3);(211.08269,100.0);(212.08646,10.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.03333,5.8);(83.06187,5.28);(85.03677,2.81);(99.05215,1.04);(111.04036,3.9);(124.08652,1.25);(125.05766,1.3);(126.06882,23.64);(138.02855,2.34);(139.0378,14.3);(151.05922,1.07);(152.06648,6.19);(153.05106,2.16);(154.05969,25.44);(167.09238,2.94);(169.0701,1.9);(183.08423,2.24);(196.05742,52.3);(211.08235,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(67.05374,5.8);(80.04937,4.1);(92.05655,10.1);(111.09142,39.1);(112.07529,24.5);(118.06445,9.1);(132.08165,10.0);(135.04419,3.2);(167.08366,3.3);(169.07169,1.9);(211.08284,100.0);(212.08798,9.2)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.03306,100.0);(43.04056,11.9);(54.03309,7.9);(55.04114,3.3);(56.04874,57.4);(58.02811,19.2);(69.04369,14.1);(70.02837,3.9);(71.05918,12.5);(72.08085,12.7);(77.01298,26.6);(81.04424,5.4);(82.052,15.8);(83.04833,17.3);(84.0443,12.1);(85.03901,14.9);(90.05457,25.7);(95.08486,41.0);(108.04462,27.1);(109.06416,11.3);(111.04378,13.2);(112.0432,3.7);(119.0852,17.5);(121.02843,55.6);(125.05842,5.4);(126.0658,18.3);(131.08514,16.4);(136.0768,7.9);(147.07971,11.6);(151.06224,5.0);(160.07578,6.0);(163.07912,18.7);(164.07246,3.7);(179.08462,14.4);(211.08293,6.2)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.03357,1.03);(83.06261,1.17);(126.0689,4.27);(154.0637,11.66);(196.0637,3.96);(211.087,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.03291,100.0);(43.0171,1.8);(44.04848,3.23);(45.03267,10.41);(56.04873,14.21);(58.0285,5.84);(67.05359,1.23);(69.06955,1.3);(82.06516,1.21);(83.05976,50.48);(90.0547,2.41);(91.05379,1.27);(93.06971,1.26);(97.07548,2.5);(107.04884,1.93);(108.04391,4.04);(109.06476,2.2);(121.05093,10.45);(126.06583,55.54);(127.07237,3.22);(152.07126,8.49);(154.06136,21.85);(155.06328,1.56);(211.08267,9.69);(212.08603,1.51)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(121.05093,3.2);(211.08267,100.0);(212.08603,7.96)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(126.06583,1.09);(154.06136,6.07);(211.08267,100.0);(212.08603,8.16)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(28.01872406,0.0072243203);(30.03437413,0.0260816007);(44.01363868,0.0005611248);(58.02928875,0.0050235178);(60.04493881,0.0003043801);(70.02928875,0.0001019981);(81.04527316,0.0008083382);(82.02928875,0.0003511855);(85.04018778,0.0010608159);(87.05583784,0.0030594854);(95.02453772,0.0000761005);(96.0085533,0.000249595);(97.04018778,0.0007260317);(111.0194523,0.0001979867);(111.0558378,0.0191311783);(123.0194523,0.0006288725);(124.0510868,0.0012555507);(125.0351024,0.3067473936);(127.0507525,0.0268367571);(138.0303514,0.0013862134);(138.0667369,0.0014262901);(141.0664025,0.0022668049);(152.0460014,0.0733615011);(154.0616515,3.840029869);(168.0409161,0.0140970239);(168.0773016,1.042373178);(181.0725505,0.0862809831);(182.0565661,0.3333044738);(184.0722162,0.1364115278);(195.0518151,0.1102342439);(211.0831152,93.95840166)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(28.01872406,0.0856416121);(30.03437413,0.573538541);(43.01838972,0.0104658106);(44.01363868,0.0317944336);(54.03437413,0.0123900667);(55.0296231,0.0129844039);(58.02928875,0.2840196557);(68.01363868,0.1003269923);(70.02928875,1.13073346);(81.04527316,0.0089431758);(82.02928875,0.119438093);(85.04018778,0.0539969152);(87.05583784,0.5118908598);(97.04018778,6.783309505);(98.02420337,0.0053624351);(111.0558378,0.6711064949);(123.0194523,0.0907365705);(124.0510868,0.0141455328);(125.0351024,1.179117287);(127.0507525,0.5166163082);(138.0303514,0.1149352774);(141.0664025,0.0435360822);(152.0460014,3.670682829);(154.0616515,28.30439828);(168.0409161,0.7603212661);(168.0773016,1.303646617);(181.0725505,0.0469877837);(182.0565661,1.096084805);(184.0722162,1.700431276);(195.0518151,0.5501481846);(211.0831152,50.21226945)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(28.01872406,0.4290814377);(30.03437413,1.98063662);(54.03437413,1.067758019);(55.0296231,7.76821318);(58.02928875,3.669885359);(68.01363868,2.771382681);(70.02928875,0.5560882179);(81.04527316,1.264892406);(82.02928875,1.888843109);(84.04493881,1.001684515);(85.04018778,0.9155861687);(87.05583784,0.472816574);(96.0085533,0.625969596);(97.04018778,9.02346066);(98.02420337,0.5519828137);(111.0194523,0.4704069943);(111.0558378,16.80068791);(112.0510868,1.120089759);(123.0194523,1.284671989);(124.0510868,0.5745221302);(125.0351024,13.45634962);(127.0507525,4.579537469);(138.0303514,1.301655601);(142.0616515,0.7950129396);(152.0460014,5.824320893);(154.0616515,11.13290456);(168.0409161,3.029707238);(168.0773016,2.233390455);(182.0565661,0.9425682597);(184.0722162,1.483126624);(211.0831152,0.9827662124)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(28.01872406,0.0091238767);(29.00273965,0.0280521462);(41.99798862,0.0689391193);(56.01363868,2.930704444);(58.02928875,0.3904419893);(65.99798862,0.0006241382);(68.01363868,0.0015513497);(71.02453772,0.0016185677);(79.0296231,0.0030858538);(80.01363868,0.0004547453);(83.02453772,0.0916843542);(85.04018778,0.2194579515);(95.02453772,0.0068919946);(109.0038023,0.0006319697);(109.0401878,0.1900141985);(113.0351024,0.000612433);(123.0194523,0.2478226935);(125.0351024,0.0646822836);(136.0147013,0.0085858831);(136.0510868,0.0066870505);(139.0507525,0.0363587787);(150.0303514,0.1397371732);(152.0460014,4.963797077);(163.0256003,0.0014842516);(166.025266,0.0916295434);(166.0616515,6.052208905);(179.0569005,0.309365573);(180.0409161,0.2516702344);(182.0565661,0.6322567907);(193.036165,0.249526963);(209.0674651,83.00029767)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(28.01872406,0.1297535323);(29.00273965,0.0555487879);(41.99798862,0.0523247833);(56.01363868,2.914975504);(58.02928875,0.3152679088);(68.01363868,0.4331112098);(71.02453772,0.0394902336);(79.0296231,0.4297909857);(82.02928875,0.0524151402);(83.02453772,0.4783876326);(85.04018778,0.9279045359);(95.02453772,0.0340578098);(109.0038023,0.1041558329);(109.0401878,1.869898955);(110.0354367,2.133999287);(113.0351024,0.1817459368);(123.0194523,3.254977526);(125.0351024,1.474234914);(136.0147013,0.3724318981);(136.0510868,0.0315816479);(139.0507525,0.0677713108);(140.0460014,0.5606237574);(150.0303514,1.104363686);(152.0460014,12.31892221);(166.025266,0.715482527);(166.0616515,6.783213097);(179.0569005,0.4530026415);(180.0409161,2.009214347);(182.0565661,4.575699565);(193.036165,4.163264925);(209.0674651,51.96238787)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(28.01872406,1.149234935);(29.00273965,1.02486216);(41.99798862,6.546742342);(56.01363868,11.43066771);(58.02928875,0.9353088546);(65.99798862,14.67318104);(71.02453772,1.356526059);(79.0296231,0.6888526837);(80.01363868,0.7703496246);(83.02453772,1.141543183);(85.04018778,0.6751288338);(93.00888765,0.8545994131);(93.99290324,3.426886582);(96.0085533,2.339223942);(109.0038023,4.640275552);(109.0401878,1.788578591);(110.0354367,8.148092008);(113.0351024,2.241602775);(123.0194523,9.070681632);(125.0351024,1.602927262);(136.0147013,4.877832223);(136.0510868,0.8007548516);(139.0507525,1.085711576);(150.0303514,2.749430946);(152.0460014,5.506036666);(166.025266,3.662962937);(166.0616515,1.0622285);(179.0569005,2.069715488);(180.0409161,1.23847247);(193.036165,1.582068301);(209.0674651,0.8595208578)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(180.04146,17.53);(180.04146,17.53);(209.06801,100.0);(209.06801,100.0);(209.06801,100.0);(209.06801,100.0);(209.06801,100.0);(209.06801,100.0);(209.06801,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(97.04074,6.97);(97.04074,6.97);(97.04074,6.97);(97.04074,6.97);(97.04074,6.97);(97.04074,6.97);(97.04074,6.97);(97.04074,6.97);(97.04074,6.97);(124.05164,14.25);(124.05164,14.25);(124.05164,14.25);(124.05164,14.25);(124.05164,14.25);(124.05164,14.25);(126.06729,5.68);(126.06729,5.68);(126.06729,5.68);(126.06729,5.68);(154.0622,5.66);(154.0622,5.66);(154.0622,5.66);(154.0622,5.66);(154.0622,5.66);(154.0622,5.66);(154.0622,5.66);(154.0622,5.66);(154.0622,5.66);(154.0622,5.66);(154.0622,5.66);(154.0622,5.66);(154.0622,5.66);(154.0622,5.66);(154.0622,5.66);(154.0622,5.66);(154.0622,5.66);(209.06801,100.0);(209.06801,100.0);(209.06801,100.0);(209.06801,100.0);(209.06801,100.0);(209.06801,100.0);(209.06801,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.99854,90.11);(56.01419,100.0);(58.02984,16.42);(97.04074,36.15);(97.04074,36.15);(97.04074,36.15);(97.04074,36.15);(97.04074,36.15);(97.04074,36.15);(97.04074,36.15);(97.04074,36.15);(97.04074,36.15);(123.02,15.4);(123.02,15.4);(124.05164,29.33);(124.05164,29.33);(124.05164,29.33);(124.05164,29.33);(124.05164,29.33);(124.05164,29.33);(126.06729,18.34);(126.06729,18.34);(126.06729,18.34);(126.06729,18.34);(138.0309,9.46);(138.0309,9.46);(138.0309,9.46);(138.0309,9.46);(152.04655,21.31);(152.04655,21.31);(152.04655,21.31);(152.04655,21.31);(152.04655,21.31);(152.04655,21.31);(152.04655,21.31);(152.04655,21.31);(152.04655,21.31);(154.0622,7.46);(154.0622,7.46);(154.0622,7.46);(154.0622,7.46);(154.0622,7.46);(154.0622,7.46);(154.0622,7.46);(154.0622,7.46);(154.0622,7.46);(154.0622,7.46);(154.0622,7.46);(154.0622,7.46);(154.0622,7.46);(154.0622,7.46);(154.0622,7.46);(154.0622,7.46);(154.0622,7.46);(180.04146,9.12);(180.04146,9.12);(181.0731,12.68);(181.0731,12.68);(181.0731,12.68);(181.0731,12.68);(181.0731,12.68);(181.0731,12.68);(181.0731,12.68);(181.0731,12.68);(181.0731,12.68);(181.0731,12.68);(181.0731,12.68);(181.0731,12.68);(181.0731,12.68)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(211.08257,100.0);(211.08257,100.0);(211.08257,100.0);(211.08257,100.0);(211.08257,100.0);(211.08257,100.0);(211.08257,100.0);(211.08257,100.0);(211.08257,100.0);(211.08257,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(126.06619,16.58);(126.06619,16.58);(126.06619,16.58);(126.06619,16.58);(126.06619,16.58);(126.06619,16.58);(126.06619,16.58);(154.0611,16.73);(154.0611,16.73);(154.0611,16.73);(154.0611,16.73);(154.0611,16.73);(154.0611,16.73);(154.0611,16.73);(154.0611,16.73);(154.0611,16.73);(154.0611,16.73);(156.07675,4.81);(156.07675,4.81);(156.07675,4.81);(156.07675,4.81);(156.07675,4.81);(183.08765,8.46);(183.08765,8.46);(183.08765,8.46);(183.08765,8.46);(183.08765,8.46);(183.08765,8.46);(183.08765,8.46);(183.08765,8.46);(183.08765,8.46);(211.08257,100.0);(211.08257,100.0);(211.08257,100.0);(211.08257,100.0);(211.08257,100.0);(211.08257,100.0);(211.08257,100.0);(211.08257,100.0);(211.08257,100.0);(211.08257,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(42.03383,100.0);(54.03383,7.34);(58.02874,14.43);(69.04472,6.16);(83.06037,14.13);(97.03964,24.11);(97.03964,24.11);(97.03964,24.11);(97.03964,24.11);(97.03964,24.11);(97.03964,24.11);(98.07127,11.68);(99.05529,14.59);(99.05529,14.59);(99.05529,14.59);(99.05529,14.59);(99.05529,14.59);(99.05529,14.59);(124.05054,11.3);(126.06619,52.07);(126.06619,52.07);(126.06619,52.07);(126.06619,52.07);(126.06619,52.07);(126.06619,52.07);(126.06619,52.07);(128.08184,6.08);(139.0502,11.97);(139.0502,11.97);(139.0502,11.97);(139.0502,11.97);(139.0502,11.97);(154.0611,7.1);(154.0611,7.1);(154.0611,7.1);(154.0611,7.1);(154.0611,7.1);(154.0611,7.1);(154.0611,7.1);(154.0611,7.1);(154.0611,7.1);(154.0611,7.1)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Caffeine	Arabica coffee	Coffee and coffee products	Publications	Show
Caffeine	Black tea	Teas and herbal teas	Publications	Show
Caffeine	Blackcurrant	Fruit, Berries	Publications	Show
Caffeine	Chocolate	Cocoa and cocoa products	Publications	Show
Caffeine	Cocoa	Cocoa and cocoa products	Publications	Show
Caffeine	Cocoa bean	Cocoa and cocoa products	Publications	Show
Caffeine	Coffee	Coffee and coffee products	Publications	Show
Caffeine	Green tea	Teas and herbal teas	Publications	Show
Caffeine	Green/roasted coffee	Coffee and coffee products	Publications	Show
Caffeine	Guarana	Beverages, Non-alcoholic	Publications	Show
Caffeine	Mate	Teas and herbal teas	Publications	Show
Caffeine	Mocha coffee	Coffee and coffee products	Publications	Show
Caffeine	Roasted coffee	Coffee and coffee products	Publications	Show
Caffeine	Soda	Beverages, Non-alcoholic	Publications	Show
Caffeine	Tea	Teas and herbal teas	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
	Caffeine		1,3,7-Trimethyluric acid	human	blood, urine	host metabolism	Not Available	Not Available	1-5%	C₈H₁₀N₄O₃	210.075290198	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value
	Caffeine		1,3,7-Trimethyluric acid	Smoking	No effect	Publications

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