PhytoHub: Showing entry for 1,3-dimethyluric acid

1,3-dimethyluric acid

Identification

PhytoHub ID

PHUB002107

Name

1,3-dimethyluric acid

Systematic Name

1,3-dimethyluricacid

Synonyms

Oxytheophylline

CAS Number

944-73-0

Average Mass

196.166

Monoisotopic Mass

196.059640134

Chemical Formula

C₇H₈N₄O₃

IUPAC Name

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

InChI Key

OTSBKHHWSQYEHK-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)

SMILES

CN1C2=C(NC(=O)N2)C(=O)N(C)C1=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 8.69e+00 g/l
LogS (ALOGPS): -1.35
LogP (ALOGPS): -0.74
Hydrogen Acceptors: 3
Hydrogen Donors: 2
Rotatable Bond Count: 0
Polar Surface Area: 81.75
Refractivity: 55.422
Polarizability: 17.74189953059846
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -5.922888493165294
pKa (strongest acidic): 7.742717171687908
Number of Rings: 2
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

FooDB (Compounds): FDB022712
ChEBI: 68447
PubChem: 70346
HMDB: 01857

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
Theophylline	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", "Imidazoles", "Lactams", "Organic oxides", "Organonitrogen compounds", "Organooxygen compounds", "Organopnictogen compounds", "Pyrimidones", "Ureas", "Vinylogous amides"]
External Descriptor Annotations: ["oxopurine"]
Substituent Names: ["6-oxopurine", "Alkaloid or derivatives", "Aromatic heteropolycyclic compound", "Azacycle", "Azole", "Heteroaromatic compound", "Hydrocarbon derivative", "Imidazole", "Lactam", "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	(26.00252462,1.121080437);(28.01817382,1.353091405);(57.02091252,1.207959403);(68.03689622,1.443582149);(82.01616112,1.786781222);(96.03181032,1.244477093);(107.0114097,1.222272839);(109.0270589,1.513813712);(110.0110752,1.15873824);(111.0427081,3.565997733);(112.0267244,1.201377504);(112.0505327,1.118940704);(136.0141484,1.110680141);(137.021973,1.79521741);(138.0297976,2.50419476);(139.0376222,7.883763672);(140.0454468,3.187102951);(141.0532714,1.873094746);(142.061096,1.680040332);(153.0532714,4.077815634);(154.061096,1.386604379);(165.0406954,1.105386855);(166.04852,1.364753848);(167.0325363,1.749483344);(167.0563446,2.324913776);(168.0641692,5.369250373);(178.04852,1.281994989);(180.0277849,1.258173868);(181.0356095,2.752369884);(195.0512587,1.791839643);(196.0590833,3.743562733)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(26.00252462,1.121080437);(28.01817382,1.353091405);(57.02091252,1.207959403);(68.03689622,1.443582149);(82.01616112,1.786781222);(96.03181032,1.244477093);(107.0114097,1.222272839);(109.0270589,1.513813712);(110.0110752,1.15873824);(111.0427081,3.565997733);(112.0267244,1.201377504);(112.0505327,1.118940704);(136.0141484,1.110680141);(137.021973,1.79521741);(138.0297976,2.50419476);(139.0376222,7.883763672);(140.0454468,3.187102951);(141.0532714,1.873094746);(142.061096,1.680040332);(153.0532714,4.077815634);(154.061096,1.386604379);(165.0406954,1.105386855);(166.04852,1.364753848);(167.0325363,1.749483344);(167.0563446,2.324913776);(168.0641692,5.369250373);(178.04852,1.281994989);(180.0277849,1.258173868);(181.0356095,2.752369884);(195.0512587,1.791839643);(196.0590833,3.743562733)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(26.00252462,1.121080437);(28.01817382,1.353091405);(57.02091252,1.207959403);(68.03689622,1.443582149);(82.01616112,1.786781222);(96.03181032,1.244477093);(107.0114097,1.222272839);(109.0270589,1.513813712);(110.0110752,1.15873824);(111.0427081,3.565997733);(112.0267244,1.201377504);(112.0505327,1.118940704);(136.0141484,1.110680141);(137.021973,1.79521741);(138.0297976,2.50419476);(139.0376222,7.883763672);(140.0454468,3.187102951);(141.0532714,1.873094746);(142.061096,1.680040332);(153.0532714,4.077815634);(154.061096,1.386604379);(165.0406954,1.105386855);(166.04852,1.364753848);(167.0325363,1.749483344);(167.0563446,2.324913776);(168.0641692,5.369250373);(178.04852,1.281994989);(180.0277849,1.258173868);(181.0356095,2.752369884);(195.0512587,1.791839643);(196.0590833,3.743562733)
LC-MS/MS	Quattro_QQQ	Positive	low	View Spectrum	(91.347,22.045);(94.856,19.597);(95.733,20.65);(96.61,26.715);(108.513,10.798);(112.398,31.042);(113.4,84.257);(113.526,51.771);(127.184,16.179);(136.331,19.739);(137.208,50.745);(137.71,26.059);(140.592,25.319);(151.118,11.652);(154.752,45.65);(155.629,48.554);(167.91,10.2);(178.687,42.66);(180.442,10.343);(182.071,18.997);(196.483,67.596);(196.859,100.0);(197.611,59.43)
LC-MS/MS	Quattro_QQQ	Positive	med	View Spectrum	(57.017,20.656);(57.518,17.877);(67.291,16.281);(68.042,50.234);(69.421,13.957);(70.423,27.946);(70.924,64.817);(71.551,75.528);(77.815,13.911);(79.194,22.024);(79.569,14.914);(83.579,13.136);(92.475,19.563);(94.48,33.871);(95.106,42.486);(95.983,25.578);(96.735,15.233);(104.504,13.227);(106.759,39.205);(109.516,13.547);(112.398,28.176);(113.4,100.0);(113.526,25.214);(119.415,18.468);(128.186,13.638);(137.083,40.161);(137.71,49.548);(155.379,14.64);(155.504,16.828);(165.028,33.416);(169.539,27.946);(178.938,15.826);(180.943,24.439);(194.478,15.051);(194.854,20.018);(196.233,27.491);(197.36,21.203)
LC-MS/MS	Quattro_QQQ	Positive	high	View Spectrum	(57.142,32.343);(66.038,34.209);(68.293,31.407);(68.794,33.276);(69.546,20.676);(70.673,58.122);(71.551,44.24);(76.186,30.592);(77.314,52.291);(78.191,23.943);(78.692,18.577);(79.569,16.711);(80.822,28.375);(82.326,30.941);(90.47,25.11);(92.726,40.742);(95.607,51.589);(96.735,14.494);(98.489,33.509);(104.504,12.976);(106.133,21.027);(111.145,23.71);(112.273,44.707);(113.024,56.256);(113.526,49.841);(115.781,13.909);(117.285,20.094);(117.911,22.893);(118.538,100.0);(127.685,25.11);(152.246,16.011);(153.374,36.659);(156.256,23.477);(165.78,21.96);(168.161,17.759);(178.311,30.825);(179.439,42.841);(180.317,33.624);(180.693,84.721);(181.57,18.459);(192.974,28.493);(193.601,33.158);(195.606,29.775)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.99836,1.71);(83.02608,1.09);(110.0392,8.82);(111.0225,1.04);(137.0267,4.51);(138.0346,7.37);(180.034,16.09);(195.0564,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.99836,19.31);(55.03155,1.36);(68.00407,4.32);(80.00369,1.23);(83.02608,7.75);(94.00558,2.02);(110.0392,45.65);(111.0225,6.46);(123.0102,6.68);(137.0267,26.74);(138.0346,28.15);(180.034,60.66);(195.0564,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(40.00732,1.68);(41.01558,1.46);(42.0006,100.0);(55.03155,10.2);(56.0165,1.23);(68.00407,10.33);(76.96768,1.08);(80.00369,2.11);(83.02608,5.79);(94.00558,2.52);(99.92854,1.19);(110.0392,13.21);(111.0225,3.11);(122.0018,1.69);(123.0102,3.95);(137.0267,18.49);(138.0346,1.06);(180.034,3.46)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(40.00514,1.29);(41.01558,1.71);(41.99836,100.0);(55.03155,7.65);(56.0165,1.58);(67.02855,1.01);(68.00407,15.37);(69.01245,3.22);(76.9707,1.18);(80.00369,4.24);(82.04156,1.04);(83.02608,16.41);(94.00558,5.4);(95.02222,1.17);(109.0315,1.07);(110.0392,81.24);(111.0225,14.16);(122.0018,2.72);(123.0102,16.59);(137.0267,71.97);(138.0346,21.59);(159.8944,1.43);(180.034,51.08);(195.0564,16.39)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.03543,5.8);(55.0303,1.3);(56.03839,2.0);(57.04697,75.9);(67.03106,1.9);(69.04695,18.3);(83.06091,2.5);(84.05832,1.6);(85.04182,3.3);(95.02683,4.3);(97.0426,2.9);(110.07342,2.9);(111.04444,1.6);(112.05365,17.8);(123.02264,1.6);(126.06843,2.1);(128.04675,2.0);(135.01533,1.2);(137.07443,1.6);(140.04934,7.8);(141.07891,1.6);(142.06446,22.0);(151.00962,1.2);(152.04946,1.9);(153.08083,1.5);(160.99317,1.8);(169.07524,100.0);(179.00429,2.6);(182.04671,2.0);(197.06969,70.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(68.0022,14.32);(83.0252,25.25);(94.0047,12.86);(110.0355,93.49);(111.0192,16.37);(121.9998,6.36);(123.0073,25.43);(137.0223,100.0);(138.03,15.15);(180.0279,33.62);(195.0518,6.58)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.03526,14.8);(43.03058,1.2);(53.01475,3.1);(55.03073,1.8);(56.03854,3.2);(57.04674,100.0);(67.03119,10.7);(69.04646,9.0);(81.0349,1.1);(83.02763,3.3);(84.05742,3.2);(85.04047,1.2);(94.04304,1.3);(95.02683,2.2);(110.0361,1.5);(111.02202,1.1);(112.0531,2.4);(124.05169,1.4);(142.06428,3.6)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(57.04708,3.7);(69.04628,1.7);(112.05323,2.7);(140.04874,2.6);(142.06438,3.6);(169.07519,18.9);(179.00472,1.4);(197.07005,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.03399,12.37);(43.02961,1.51);(44.01396,1.04);(53.01382,1.23);(55.02943,1.48);(56.0384,2.43);(57.04611,100.0);(58.02858,2.36);(67.03042,7.41);(68.03806,1.3);(69.04748,8.82);(83.02563,1.25);(85.0425,1.04);(142.0641,2.12)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.03399,10.17);(57.04611,100.0);(67.03042,5.22);(69.04461,10.98);(83.05396,1.6);(84.05796,2.72);(85.0425,1.43);(95.02473,1.15);(97.03863,1.44);(112.0524,6.75);(138.0542,1.63);(139.0381,1.44);(140.0499,2.18);(141.0778,1.98);(142.0641,13.64);(152.0482,2.53);(169.0761,12.59);(182.0437,1.11);(197.068,1.53)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(121.05069,22.66);(122.05415,1.03);(197.06708,100.0);(198.07028,7.15)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(57.05686,100.0);(69.04436,31.9);(110.06248,4.7);(138.05589,1.9)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(149.07417,45.45);(197.06773,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(57.05676,25.8);(58.065,100.0);(129.05536,3.2);(149.07411,18.2);(197.06772,32.2)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.03286,69.86);(43.01715,6.4);(44.04868,23.76);(57.05672,82.12);(58.06499,5.46);(69.04408,93.35);(71.05981,2.31);(82.07158,7.63);(83.04964,15.01);(85.06435,3.46);(94.04051,1.79);(110.06078,8.78);(111.04452,8.25);(112.04967,61.51);(121.05069,1.05);(140.04602,9.3);(142.06224,69.43);(169.07274,100.0);(170.07678,8.39);(197.06708,56.9);(393.12747,13.17)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(169.07274,6.95);(197.06708,100.0);(198.07028,7.93)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(57.04611,3.38);(112.0524,1.64);(140.0459,1.62);(142.0641,1.04);(169.0761,16.37);(197.0728,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.03399,5.71);(57.04611,76.63);(67.03042,2.14);(69.04461,9.17);(83.02248,1.38);(84.05796,3.4);(85.0425,1.41);(95.02473,1.23);(97.04203,1.72);(110.0722,1.56);(112.0524,20.89);(124.0538,2.4);(138.0542,1.13);(139.0381,1.36);(140.0499,13.53);(141.0778,2.31);(142.0641,28.49);(152.0482,4.73);(153.0806,1.9);(169.0761,100.0);(182.0484,4.13);(197.068,66.79)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.01524,2.1);(41.99851,3.8);(83.02588,10.5);(110.03677,40.5);(111.01916,2.2);(123.00983,5.2);(137.02521,15.5);(138.0324,35.5);(180.02976,79.0);(195.05322,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(110.03738,1.4);(138.03061,2.9);(180.02824,5.2);(195.05274,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.01548,5.5);(41.99876,100.0);(55.03081,12.7);(68.00191,18.7);(69.00993,2.3);(80.00111,3.1);(81.0333,4.6);(83.25393,1.8);(94.00622,7.2);(95.02758,2.5);(110.03661,14.3);(137.02326,11.8);(138.03214,1.6);(180.02526,3.6)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(138.0298028,0.6294736387);(140.0454529,3.510314342);(154.0611029,0.5037473373);(179.0563519,3.79603413);(181.0356164,0.7588672501);(197.0669166,87.97750473)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(97.0396392,2.817967487);(112.0505382,8.168228743);(138.0298028,6.534322874);(140.0454529,19.26222775);(142.0611029,3.051997047);(154.0611029,8.132870328);(169.0720019,5.893760563);(179.0563519,1.948487125);(197.0669166,25.36533946)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(40.01817548,6.738456687);(42.03382555,1.974809253);(53.01342445,2.894893377);(55.02907452,5.009107716);(56.0130901,1.960724004);(57.04472458,5.702044027);(58.02874017,4.962669639);(65.99744004,1.450444957);(68.0130901,5.225797306);(83.02398914,12.04497161);(85.0396392,3.710624552);(97.0396392,2.634125728);(110.0348882,7.632060777);(112.0505382,9.09675918);(124.0505382,4.865613393);(125.0345538,1.650298153);(138.0298028,1.583243578);(140.0454529,2.26150358)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(56.01418726,2.741169062);(136.0152499,0.7520487083);(138.0308999,5.65438909);(140.04655,1.365348591);(167.057449,2.565858152);(195.0523637,81.98570265)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(56.01418726,3.124061033);(81.00943623,1.972596577);(109.0043509,2.577281233);(110.0359853,8.589064905);(138.0308999,12.79201979);(140.04655,3.411742135);(167.057449,4.59852426);(195.0523637,43.58605109)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.9985372,21.10049342);(53.01452161,4.136013127);(55.03017168,5.546105325);(56.01418726,8.005454564);(65.9985372,3.383433871);(81.00943623,4.746102326);(83.0250863,4.638768802);(85.04073636,3.285994554);(98.03598533,2.25534883);(109.0043509,4.217312907);(110.0359853,3.939074805);(111.0200009,2.253075526);(112.0516354,3.267296379);(113.035651,1.487511452);(124.0152499,1.843415505);(138.0308999,3.505184006);(151.0261489,3.717386323)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(195.05236,100.0);(195.05236,100.0);(195.05236,100.0);(195.05236,100.0);(195.05236,100.0);(195.05236,100.0);(195.05236,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(83.02509,9.71);(83.02509,9.71);(83.02509,9.71);(83.02509,9.71);(83.02509,9.71);(83.02509,9.71);(83.02509,9.71);(110.03599,23.46);(110.03599,23.46);(110.03599,23.46);(110.03599,23.46);(110.03599,23.46);(110.03599,23.46);(110.03599,23.46);(110.03599,23.46);(138.0309,19.56);(138.0309,19.56);(138.0309,19.56);(138.0309,19.56);(138.0309,19.56);(138.0309,19.56);(138.0309,19.56);(138.0309,19.56);(138.0309,19.56);(138.0309,19.56);(138.0309,19.56);(140.04655,12.0);(140.04655,12.0);(140.04655,12.0);(140.04655,12.0);(140.04655,12.0);(140.04655,12.0);(140.04655,12.0);(140.04655,12.0);(140.04655,12.0);(140.04655,12.0);(140.04655,12.0);(140.04655,12.0);(140.04655,12.0);(140.04655,12.0);(140.04655,12.0);(167.05745,9.7);(167.05745,9.7);(167.05745,9.7);(167.05745,9.7);(167.05745,9.7);(167.05745,9.7);(167.05745,9.7);(167.05745,9.7);(167.05745,9.7);(167.05745,9.7);(195.05236,100.0);(195.05236,100.0);(195.05236,100.0);(195.05236,100.0);(195.05236,100.0);(195.05236,100.0);(195.05236,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.99854,100.0);(81.00944,31.01);(81.00944,31.01);(81.00944,31.01);(83.02509,34.79);(83.02509,34.79);(83.02509,34.79);(83.02509,34.79);(83.02509,34.79);(83.02509,34.79);(83.02509,34.79);(109.00435,15.01);(109.00435,15.01);(109.00435,15.01);(110.03599,38.2);(110.03599,38.2);(110.03599,38.2);(110.03599,38.2);(110.03599,38.2);(110.03599,38.2);(110.03599,38.2);(110.03599,38.2);(112.05164,15.07);(112.05164,15.07);(112.05164,15.07);(112.05164,15.07);(112.05164,15.07);(138.0309,15.0);(138.0309,15.0);(138.0309,15.0);(138.0309,15.0);(138.0309,15.0);(138.0309,15.0);(138.0309,15.0);(138.0309,15.0);(138.0309,15.0);(138.0309,15.0);(138.0309,15.0);(167.05745,21.27);(167.05745,21.27);(167.05745,21.27);(167.05745,21.27);(167.05745,21.27);(167.05745,21.27);(167.05745,21.27);(167.05745,21.27);(167.05745,21.27);(167.05745,21.27)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(197.06692,100.0);(197.06692,100.0);(197.06692,100.0);(197.06692,100.0);(197.06692,100.0);(197.06692,100.0);(197.06692,100.0);(197.06692,100.0);(197.06692,100.0);(197.06692,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(112.05054,17.56);(112.05054,17.56);(112.05054,17.56);(112.05054,17.56);(112.05054,17.56);(112.05054,17.56);(112.05054,17.56);(112.05054,17.56);(112.05054,17.56);(140.04545,7.46);(140.04545,7.46);(140.04545,7.46);(140.04545,7.46);(140.04545,7.46);(140.04545,7.46);(140.04545,7.46);(140.04545,7.46);(169.072,12.22);(169.072,12.22);(169.072,12.22);(169.072,12.22);(169.072,12.22);(169.072,12.22);(169.072,12.22);(169.072,12.22);(169.072,12.22);(169.072,12.22);(197.06692,100.0);(197.06692,100.0);(197.06692,100.0);(197.06692,100.0);(197.06692,100.0);(197.06692,100.0);(197.06692,100.0);(197.06692,100.0);(197.06692,100.0);(197.06692,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(52.01818,32.83);(57.04472,70.68);(58.02874,16.36);(58.02874,16.36);(65.99744,14.22);(65.99744,14.22);(67.02907,20.35);(69.04472,22.41);(69.04472,22.41);(83.02399,16.49);(83.02399,16.49);(83.02399,16.49);(83.02399,16.49);(83.02399,16.49);(83.02399,16.49);(84.05562,14.44);(85.03964,58.93);(85.03964,58.93);(85.03964,58.93);(85.03964,58.93);(85.03964,58.93);(85.03964,58.93);(95.02399,17.43);(95.02399,17.43);(95.02399,17.43);(97.03964,18.89);(97.03964,18.89);(97.03964,18.89);(110.03489,27.13);(112.05054,100.0);(112.05054,100.0);(112.05054,100.0);(112.05054,100.0);(112.05054,100.0);(112.05054,100.0);(112.05054,100.0);(112.05054,100.0);(112.05054,100.0);(114.06619,16.35);(114.06619,16.35);(140.04545,18.13);(140.04545,18.13);(140.04545,18.13);(140.04545,18.13);(140.04545,18.13);(140.04545,18.13);(140.04545,18.13);(140.04545,18.13);(142.0611,19.32);(142.0611,19.32);(142.0611,19.32);(142.0611,19.32);(154.0611,31.2);(154.0611,31.2);(154.0611,31.2);(154.0611,31.2);(154.0611,31.2);(154.0611,31.2);(154.0611,31.2);(169.072,12.19);(169.072,12.19);(169.072,12.19);(169.072,12.19);(169.072,12.19);(169.072,12.19);(169.072,12.19);(169.072,12.19);(169.072,12.19);(169.072,12.19)

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
Theophylline	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
Theophylline	Guarana	Beverages, Non-alcoholic	Publications	Show
Caffeine	Mate	Teas and herbal teas	Publications	Show
Theophylline	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
Theophylline	Roasted coffee	Coffee and coffee products	Publications	Show
Caffeine	Soda	Beverages, Non-alcoholic	Publications	Show
Caffeine	Tea	Teas and herbal teas	Publications	Show
Theophylline	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-dimethyluric acid	human	plasma, urine	host metabolism	5h-8h	50-200 nmol/L	1-5%	C₇H₈N₄O₃	196.059640134	Detailed Intervention Studies	Publications
	Theophylline		1,3-dimethyluric acid	human	urine	host metabolism	Not Available	Not Available	30-50%	C₇H₈N₄O₃	196.059640134	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

Food Phytochemical	Metabolite	Effect	Value
Caffeine	1,3-dimethyluric acid	Age	No effect	Publications
Caffeine	1,3-dimethyluric acid	Smoking	No effect	Publications
Theophylline	1,3-dimethyluric acid	Age	No effect	Publications

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Showing entry for 1,3-dimethyluric acid