PhytoHub: Showing entry for 1,7-dimethyluricacid

1,7-dimethyluricacid

Identification

PhytoHub ID

PHUB002534

Name

1,7-dimethyluricacid

Systematic Name

1,7-dimethyluricacid

Synonyms

Not Available

CAS Number

33868-03-0

Average Mass

196.166

Monoisotopic Mass

196.059640134

Chemical Formula

C₇H₈N₄O₃

IUPAC Name

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

InChI Key

NOFNCLGCUJJPKU-UHFFFAOYSA-N

InChI Identifier

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

SMILES

CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 8.49e+00 g/l
LogS (ALOGPS): -1.36
LogP (ALOGPS): -0.81
Hydrogen Acceptors: 3
Hydrogen Donors: 2
Rotatable Bond Count: 0
Polar Surface Area: 81.75
Refractivity: 55.422000000000004
Polarizability: 17.77132162595554
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -5.916247147951594
pKa (strongest acidic): 8.15845663955767
Number of Rings: 2
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

HMDB: HMDB0011103
FooDB (Compounds): FDB027886
ChEBI: 68449
KEGG: C16356

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
Cocoa purines	N-containing compounds	Alkaloids	Purines and pyrimidines	Show Food Phytochemical
Theobromine	N-containing compounds	Alkaloids	Purines and pyrimidines	Show Food Phytochemical
Coffee purines	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	(57.02091252,1.341925887);(82.01616112,1.294309636);(96.03181032,2.03959882);(98.04745952,0.904846486);(111.0427081,8.821461562);(112.0505327,1.402975485);(124.0267244,2.064393193);(126.0423736,1.11120485);(137.021973,1.699412557);(138.0297976,2.961713525);(139.0376222,6.938347437);(140.0454468,3.225019267);(141.0532714,2.603091062);(142.061096,1.666292639);(151.0376222,1.01996701);(152.0454468,1.958153032);(153.0532714,4.514060611);(154.061096,1.989603047);(165.0168871,1.15195838);(166.04852,1.463365358);(167.0325363,2.113204856);(167.0563446,2.14148178);(168.0403609,1.039207071);(168.0641692,5.15695157);(169.0481855,1.065280991);(178.04852,1.453692157);(179.0563446,1.104209841);(180.0277849,1.313195761);(181.0356095,2.44601629);(195.0512587,1.808258726);(196.0590833,4.831250397)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(57.02091252,1.341925887);(82.01616112,1.294309636);(96.03181032,2.03959882);(98.04745952,0.904846486);(111.0427081,8.821461562);(112.0505327,1.402975485);(124.0267244,2.064393193);(126.0423736,1.11120485);(137.021973,1.699412557);(138.0297976,2.961713525);(139.0376222,6.938347437);(140.0454468,3.225019267);(141.0532714,2.603091062);(142.061096,1.666292639);(151.0376222,1.01996701);(152.0454468,1.958153032);(153.0532714,4.514060611);(154.061096,1.989603047);(165.0168871,1.15195838);(166.04852,1.463365358);(167.0325363,2.113204856);(167.0563446,2.14148178);(168.0403609,1.039207071);(168.0641692,5.15695157);(169.0481855,1.065280991);(178.04852,1.453692157);(179.0563446,1.104209841);(180.0277849,1.313195761);(181.0356095,2.44601629);(195.0512587,1.808258726);(196.0590833,4.831250397)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(57.02091252,1.341925887);(82.01616112,1.294309636);(96.03181032,2.03959882);(98.04745952,0.904846486);(111.0427081,8.821461562);(112.0505327,1.402975485);(124.0267244,2.064393193);(126.0423736,1.11120485);(137.021973,1.699412557);(138.0297976,2.961713525);(139.0376222,6.938347437);(140.0454468,3.225019267);(141.0532714,2.603091062);(142.061096,1.666292639);(151.0376222,1.01996701);(152.0454468,1.958153032);(153.0532714,4.514060611);(154.061096,1.989603047);(165.0168871,1.15195838);(166.04852,1.463365358);(167.0325363,2.113204856);(167.0563446,2.14148178);(168.0403609,1.039207071);(168.0641692,5.15695157);(169.0481855,1.065280991);(178.04852,1.453692157);(179.0563446,1.104209841);(180.0277849,1.313195761);(181.0356095,2.44601629);(195.0512587,1.808258726);(196.0590833,4.831250397)
LC-MS/MS	LC-ESI-QFT	positive	Not Available	View Spectrum	(140.0455,7.193247669);(158.0559,1.253464349);(197.0671,27.20458554);(197.1318,1.360544218);(197.1731,62.98815823)
LC-MS/MS	LC-ESI-QTOF	positive	low	View Spectrum	(42.0369,1.312157821);(69.0438,1.072349667);(71.0227,1.683181756);(97.033,0.4750916248);(112.0496,1.434324239);(125.0214,0.4750916248);(138.0267,0.4750916248);(140.0439,45.24682141);(166.0272,0.8370661961);(182.0448,8.248495543);(197.0704,38.74032849)
LC-MS/MS	NA	positive	Not Available	View Spectrum	(140.0443,8.219294518);(158.0544,1.589460263);(182.0444,0.9179770506);(197.0663,84.99787505);(198.0715,4.275393115)
LC-MS/MS	LC-ESI-QFT	negative	Not Available	View Spectrum	(110.0347,1.642228739);(137.0221,1.446725318);(180.0282,31.74323884);(195.0518,65.1678071)
LC-MS/MS	LC-ESI-QTOF	negative	low	View Spectrum	(41.9986,3.081636331);(110.0357,6.866102);(136.0365,1.255481468);(137.0221,25.31387037);(138.031,2.811317354);(180.0309,60.07088364);(180.5774,0.6007088364)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(140.0453,9.58);(182.0433,1.19);(197.0667,89.23)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(140.0453,18.37);(158.0559,1.37);(182.0432,2.1);(197.0668,78.16)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(140.0453,29.97);(158.0558,2.1);(166.0246,0.85);(182.0433,4.29);(197.0668,62.79)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(69.0445,0.97);(112.0504,0.94);(140.0453,43.68);(158.0559,2.3);(166.0246,1.05);(169.0719,0.52);(182.0433,5.96);(197.0668,44.58)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(69.0444,2.19);(71.0237,0.83);(112.0504,1.66);(140.0453,53.78);(158.0559,2.37);(166.0245,1.54);(169.0717,0.55);(182.0433,8.05);(197.0668,29.03)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(69.0444,7.13);(71.0237,3.13);(97.0268,1.53);(112.0504,3.19);(140.0453,60.11);(158.0558,1.54);(166.0246,1.55);(182.0433,9.73);(197.0668,12.09)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(54.021,1.00010001);(67.0288,0.5900590059);(68.0366,0.4600460046);(69.0444,19.02190219);(69.992,0.6100610061);(70.0159,2.340234023);(71.0237,9.590959096);(82.0396,1.110111011);(84.0553,0.4700470047);(85.0393,0.6300630063);(97.0268,5.450545055);(112.0504,4.02040204);(125.0218,0.500050005);(138.0297,0.6100610061);(140.0453,42.58425843);(143.0324,0.8700870087);(166.0247,0.9200920092);(182.0432,7.380738074);(197.067,1.840184018)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(54.021,3.540354035);(55.029,0.3100310031);(57.0446,0.5400540054);(58.0286,0.7200720072);(67.0288,1.560156016);(68.0367,1.330133013);(69.008,1.660166017);(69.0444,29.02290229);(69.9921,1.95019502);(70.0159,6.900690069);(71.0237,14.18141814);(82.0396,1.97019702);(84.0553,0.5700570057);(85.0393,0.7300730073);(97.0268,7.880788079);(112.0504,2.800280028);(125.0218,0.5400540054);(140.0453,19.33193319);(143.0324,0.6700670067);(182.0433,2.95029503);(197.0606,0.8400840084)
LC-MS/MS	n/a	positive	low	View Spectrum	(140.0454,78.38783878);(155.0562,0.9500950095);(158.0559,1.180118012);(166.0246,4.800480048);(169.0719,2.200220022);(179.0562,1.360136014);(182.0433,11.12111211)
LC-MS/MS	n/a	positive	low	View Spectrum	(69.0,28.83);(71.0,6.58);(85.0,4.13);(97.0,0.94);(112.0,58.3);(113.0,1.22)
LC-MS/MS	n/a	positive	low	View Spectrum	(69.0,31.54);(71.0,57.2);(71.7,0.67);(85.0,10.59)
LC-MS/MS	n/a	positive	low	View Spectrum	(137.9,100.0)
LC-MS/MS	n/a	positive	low	View Spectrum	(110.0,100.0)
LC-MS/MS	n/a	positive	low	View Spectrum	(70.0,0.84);(97.0,24.54);(125.0,39.65);(126.0,0.73);(138.0,0.73);(139.0,30.91);(154.1,2.59)
LC-MS/MS	n/a	positive	low	View Spectrum	(54.0,47.81);(97.0,52.19)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(69.0444,7.96);(71.0236,3.4);(112.0503,3.77);(140.0453,84.87)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(69.0444,13.01);(71.0236,5.81);(112.0503,4.73);(140.0452,76.45)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(54.9466,0.94);(69.0444,19.16);(71.0236,8.93);(85.0393,0.87);(112.0503,5.42);(140.0452,64.68)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(69.0444,26.27);(69.992,0.72);(71.0236,12.0);(85.0393,1.12);(112.0503,5.36);(113.0343,0.56);(140.0453,53.97)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(67.0288,1.01);(69.0444,39.13);(69.992,1.71);(71.0236,18.14);(85.0393,1.18);(112.0503,4.81);(113.0344,0.6);(125.0218,0.4);(140.0452,33.02)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(54.021,1.94);(55.0289,0.91);(67.0288,2.92);(69.0444,51.58);(69.992,3.87);(71.0236,22.14);(85.0393,0.79);(112.0503,2.53);(125.0219,0.83);(140.0453,12.49)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(54.021,6.23);(55.029,1.56);(67.0288,5.49);(69.0444,54.45);(69.992,6.42);(71.0236,20.52);(112.0503,0.73);(125.0218,0.95);(140.0453,3.64)
LC-MS/MS	n/a	positive	low	View Spectrum	(69.0444,27.37);(71.0237,9.26);(85.0393,3.7);(112.0503,59.67)
LC-MS/MS	n/a	positive	low	View Spectrum	(69.0,24.84);(71.0,56.32);(84.0,3.88);(85.0,14.96)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(56.04922,80.9);(67.05417,16.3);(87.04411,9.6);(101.06005,13.0);(197.06731,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.03692,2.9);(69.04378,2.37);(71.02266,3.72);(97.03298,1.05);(112.04958,3.17);(125.0214,1.05);(138.0267,1.05);(140.04388,100.0);(166.02716,1.85);(182.04485,18.23);(197.07045,85.62)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.03331,18.6);(43.01778,27.0);(45.03323,100.0);(55.01815,3.0);(58.0283,1.5);(69.04394,3.6);(73.02869,3.9);(82.06929,1.2);(169.07167,1.8);(197.06308,2.6)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(60.04442,1.09);(140.04599,1.28);(197.06731,100.0);(198.07037,8.08);(219.04933,1.93)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.03502,10.9);(43.01889,1.5);(69.04582,12.9);(71.02513,5.7);(84.05791,1.4);(85.04124,2.9);(97.02716,2.5);(110.03861,2.0);(112.05181,5.3);(121.03034,1.2);(125.02249,2.0);(140.04713,100.0);(151.06254,1.1);(166.02692,3.3);(179.05772,1.5);(182.04549,14.1);(197.06787,40.8)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(140.0474,22.8);(169.07236,1.2);(182.04409,3.1);(197.06836,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(140.04599,13.64);(197.06731,100.0);(198.07037,8.4);(219.04933,3.44);(235.02383,2.52)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.03313,78.53);(43.0174,15.18);(44.04849,3.14);(58.06505,2.61);(71.05971,2.53);(81.07017,2.43);(140.04599,100.0);(141.04945,5.87);(197.06731,39.29);(198.07037,4.4);(219.04933,54.02);(235.02383,34.58)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.86216,2.3);(41.99815,100.0);(67.02976,5.6);(68.00093,1.5);(69.6324,1.1);(80.00141,23.3);(93.03054,1.4);(95.02373,2.4);(110.03441,11.2);(120.01899,3.6);(121.99931,2.9);(123.00595,9.2);(137.02345,62.2);(137.83561,1.6);(180.02935,16.8);(195.05549,3.1)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(110.03628,1.7);(137.02244,4.5);(180.02912,25.1);(195.05206,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.99777,3.0);(67.02991,1.3);(93.03293,1.4);(95.02575,3.6);(110.03598,18.1);(123.0075,6.2);(136.0379,9.5);(137.02322,34.0);(138.02871,3.0);(180.0287,100.0);(181.03009,1.4);(195.05198,22.6)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.99833,22.63);(67.03143,2.28);(80.00381,3.14);(93.03452,1.27);(95.02576,2.97);(110.0395,22.89);(121.0167,1.95);(122.002,1.61);(123.0105,4.03);(136.0431,8.69);(137.0271,62.92);(138.0349,5.56);(180.0345,100.0);(195.0569,29.68)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.99833,4.61);(110.0395,9.18);(123.0105,1.24);(136.0431,3.1);(137.0271,22.14);(138.0349,2.86);(180.0345,58.67);(195.0569,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.99833,57.33);(52.00709,1.5);(67.03143,5.2);(68.00414,1.66);(80.00381,8.76);(93.03452,2.51);(95.02576,4.87);(110.0395,23.17);(121.0167,4.25);(122.002,4.64);(123.0105,4.24);(135.0346,1.67);(136.0431,9.12);(137.0271,100.0);(138.0349,2.12);(180.0299,41.68);(195.0569,2.2)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.01555,4.32);(41.99833,100.0);(52.00709,1.92);(67.03143,5.85);(68.00414,2.24);(80.00381,11.04);(93.03452,1.82);(95.02576,3.08);(110.0395,9.35);(121.0167,1.74);(122.002,5.37);(123.0105,2.19);(135.0346,2.23);(136.039,2.16);(137.0271,60.72);(180.0299,4.04)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.03458,100.0);(43.02942,9.5);(44.0145,1.9);(53.01396,1.7);(54.02214,13.7);(57.04563,5.8);(67.0306,9.4);(68.03622,2.5);(69.04588,50.6);(70.01764,23.5);(71.02541,30.4);(82.04184,5.5);(84.05777,3.1);(85.0415,1.9);(97.02776,8.6);(125.02204,3.0);(140.04621,10.7);(164.03877,3.9);(182.04265,3.6)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.99858,5.13);(110.03574,11.43);(136.03647,2.09);(137.02206,42.14);(138.03101,4.68);(180.03088,100.0);(180.57741,1.0)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(28.01872406,0.0004756583);(30.03437413,0.104903016);(32.05002419,0.0000716541);(44.01363868,0.0066104124);(58.02928875,0.0017342501);(69.00888765,0.0002011405);(70.02928875,0.0003909292);(73.04018778,0.0026748142);(82.02928875,0.00138689);(85.04018778,0.0012327375);(95.02453772,0.0054317211);(96.0085533,0.0002291626);(97.04018778,0.2101698012);(98.02420337,0.0000690444);(111.0194523,0.000097324);(111.0558378,0.1363577616);(124.0510868,0.0191910851);(125.0351024,0.582151496);(126.0303514,0.0001306232);(127.0507525,0.0845036182);(138.0303514,0.0007049657);(139.014367,0.0000944053);(140.0460014,0.0412103972);(152.0460014,0.0033695167);(154.025266,0.006785798);(154.0616515,18.55957851);(166.025266,0.1748455466);(168.0409161,0.6455055412);(170.0565661,0.1265593445);(181.036165,0.0966770802);(197.0674651,79.18665575)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(28.01872406,0.0691877957);(30.03437413,0.4406801015);(32.05002419,0.3155472335);(43.01838972,0.0351584337);(44.01363868,0.6068797565);(55.0296231,0.0375017441);(58.02928875,0.308107973);(68.01363868,0.2637759651);(69.00888765,0.0327598445);(70.02928875,1.183421748);(72.04493881,0.1457913799);(73.04018778,0.5053268592);(95.02453772,0.6423744539);(97.04018778,3.124829651);(111.0194523,1.365812678);(111.0558378,0.0968720511);(113.0351024,0.1059048147);(124.0147013,0.0642432226);(124.0510868,0.0201637685);(125.0351024,0.4290902415);(127.0507525,0.1755064391);(136.9987169,0.0150893898);(140.0460014,21.77523867);(152.0460014,0.10333762);(154.025266,0.4100301783);(154.0616515,5.997552483);(166.025266,2.682160753);(168.0409161,2.259573709);(170.0565661,2.6192508);(181.036165,0.5773570527);(197.0674651,53.59147318)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(43.01838972,0.8551935479);(44.01363868,1.893738513);(58.02928875,0.6150855405);(68.01363868,3.175408284);(69.00888765,5.006707646);(70.02928875,0.8715945049);(71.02453772,0.9988541717);(72.04493881,0.4578070536);(73.04018778,0.5043941636);(85.04018778,0.9624847663);(95.02453772,11.74203655);(96.0085533,0.4083851562);(97.04018778,25.34719039);(98.03543675,6.935794535);(111.0194523,3.984535558);(111.0558378,4.104029675);(113.0351024,3.49110628);(124.0147013,0.9610015169);(124.0510868,2.268658532);(125.0351024,2.729136685);(126.0303514,1.91915559);(127.0507525,0.5698238358);(128.0460014,0.6465483886);(140.0460014,8.801997793);(152.0460014,0.3906472163);(154.025266,0.8911868311);(154.0616515,5.824548214);(166.025266,0.6786374839);(168.0409161,0.9474370982);(170.0565661,0.9297684425);(197.0674651,1.087106036)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(26.003074,0.0518799358);(28.01872406,0.0841847554);(29.00273965,0.1116111417);(41.99798862,0.2548477136);(44.01363868,0.0033853084);(56.01363868,16.10317171);(58.02928875,0.0017862381);(65.99798862,0.0019568171);(68.01363868,0.000885919);(70.02928875,0.0018566987);(71.02453772,0.1381290223);(80.01363868,0.00154319);(83.02453772,0.0044357851);(93.00888765,0.0518450642);(95.02453772,0.6659851459);(109.0038023,0.0063305913);(109.0401878,0.4670033696);(121.9990512,0.0011478347);(122.0354367,0.0116453091);(123.0194523,0.6165673272);(125.0351024,0.2557805967);(136.0147013,0.0383317031);(138.0303514,1.349346609);(150.0303514,0.0372950484);(152.0096159,0.0353879225);(152.0460014,22.96834366);(164.0096159,0.011700796);(166.025266,0.2005377181);(168.0409161,0.2687528784);(179.020515,0.1705647485);(195.0518151,56.08375944)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(26.003074,0.1025281866);(28.01872406,0.0912258682);(29.00273965,0.0827917082);(41.99798862,7.764304085);(44.01363868,0.0772713723);(56.01363868,10.2198688);(58.02928875,0.1175888754);(68.01363868,0.0374035585);(70.02928875,0.1772673112);(71.02453772,0.746114391);(83.02453772,0.7647936174);(93.00888765,0.4666787899);(95.02453772,1.180813834);(96.01978668,0.0596430065);(109.0401878,1.068227292);(121.9990512,0.0470347245);(122.0354367,0.1103872794);(123.0194523,2.676001221);(124.0147013,0.2517371437);(125.0351024,0.7798633737);(126.0303514,0.3821514223);(136.0147013,0.2125980135);(138.0303514,2.187152816);(150.0303514,0.3056487773);(152.0096159,0.1333709383);(152.0460014,18.6936652);(164.0096159,0.1207455824);(166.025266,1.684491983);(168.0409161,2.713975545);(179.020515,3.548099391);(195.0518151,43.1965559)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(28.01872406,0.6293337078);(29.00273965,2.01364408);(41.99798862,19.41369122);(44.01363868,1.884239946);(56.01363868,18.27726994);(65.99798862,15.14295461);(70.02928875,0.7088991453);(71.02453772,1.507632618);(80.01363868,0.3815217007);(83.02453772,0.9409528674);(93.00888765,1.205306518);(93.99290324,2.232660127);(95.02453772,3.913986882);(96.0085533,1.523334797);(96.01978668,7.456584095);(109.0038023,1.473367719);(111.0194523,0.6090470018);(121.9990512,2.999984654);(122.0354367,0.3582350103);(123.0194523,5.304236859);(124.0147013,1.868535638);(125.0351024,0.6359177064);(126.0303514,0.9023313448);(136.0147013,0.6723358568);(138.0303514,3.541885755);(152.0096159,0.3490343153);(152.0460014,1.236858576);(164.0096159,0.6441098581);(166.025266,0.7297446687);(179.020515,0.8643776959);(195.0518151,0.5779850792)
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)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(112.05054,20.78);(112.05054,20.78);(112.05054,20.78);(112.05054,20.78);(112.05054,20.78);(138.0298,8.81);(138.0298,8.81);(138.0298,8.81);(138.0298,8.81);(138.0298,8.81);(138.0298,8.81);(140.04545,29.94);(140.04545,29.94);(140.04545,29.94);(140.04545,29.94);(140.04545,29.94);(140.04545,29.94);(140.04545,29.94);(140.04545,29.94);(169.072,18.55);(169.072,18.55);(169.072,18.55);(169.072,18.55);(169.072,18.55);(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	(42.03383,100.0);(42.03383,100.0);(44.04948,7.98);(65.99744,7.28);(67.02907,8.99);(69.04472,10.1);(71.02399,8.45);(97.03964,11.8);(97.03964,11.8);(112.05054,28.14);(112.05054,28.14);(112.05054,28.14);(112.05054,28.14);(112.05054,28.14);(124.05054,7.37);(124.05054,7.37);(124.05054,7.37);(126.0298,6.29);(138.0298,5.18);(138.0298,5.18);(138.0298,5.18);(138.0298,5.18);(138.0298,5.18);(138.0298,5.18);(140.04545,12.87);(140.04545,12.87);(140.04545,12.87);(140.04545,12.87);(140.04545,12.87);(140.04545,12.87);(140.04545,12.87);(140.04545,12.87)
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)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(138.0309,15.13);(138.0309,15.13);(138.0309,15.13);(138.0309,15.13);(138.0309,15.13);(138.0309,15.13);(140.04655,6.41);(140.04655,6.41);(140.04655,6.41);(140.04655,6.41);(140.04655,6.41);(140.04655,6.41);(140.04655,6.41);(140.04655,6.41);(140.04655,6.41);(140.04655,6.41);(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);(56.01419,49.84);(65.99854,21.69);(65.99854,21.69);(68.01419,33.23);(68.01419,33.23);(68.01419,33.23);(69.00944,49.58);(95.02509,22.38);(95.02509,22.38);(95.02509,22.38);(95.02509,22.38);(96.0091,18.65);(97.04074,21.2);(97.04074,21.2);(97.04074,21.2);(97.04074,21.2);(97.04074,21.2);(109.00435,21.57);(109.00435,21.57);(109.00435,21.57);(123.02,48.58);(123.02,48.58);(125.03565,42.04);(125.03565,42.04);(125.03565,42.04);(125.03565,42.04);(125.03565,42.04);(125.03565,42.04);(125.03565,42.04);(125.03565,42.04);(138.0309,32.41);(138.0309,32.41);(138.0309,32.41);(138.0309,32.41);(138.0309,32.41);(138.0309,32.41);(140.04655,32.07);(140.04655,32.07);(140.04655,32.07);(140.04655,32.07);(140.04655,32.07);(140.04655,32.07);(140.04655,32.07);(140.04655,32.07);(140.04655,32.07);(140.04655,32.07);(166.02581,22.19);(166.02581,22.19);(166.02581,22.19);(166.02581,22.19);(167.05745,15.79);(167.05745,15.79);(167.05745,15.79);(167.05745,15.79);(167.05745,15.79);(167.05745,15.79);(167.05745,15.79);(167.05745,15.79);(167.05745,15.79)

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
Theobromine	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
Theobromine	Chocolate	Cocoa and cocoa products	Publications	Show
Caffeine	Cocoa	Cocoa and cocoa products	Publications	Show
Cocoa purines	Cocoa	Cocoa and cocoa products	Publications	Show
Theobromine	Cocoa	Cocoa and cocoa products	Publications	Show
Caffeine	Cocoa bean	Cocoa and cocoa products	Publications	Show
Theobromine	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
Theobromine	Green/roasted coffee	Coffee and coffee products	Publications	Show
Coffee purines	Green/roasted coffee	Coffee and coffee products	Publications	Show
Caffeine	Guarana	Beverages, Non-alcoholic	Publications	Show
Theobromine	Guarana	Beverages, Non-alcoholic	Publications	Show
Caffeine	Mate	Teas and herbal teas	Publications	Show
Theobromine	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
Theobromine	Roasted coffee	Coffee and coffee products	Publications	Show
Caffeine	Soda	Beverages, Non-alcoholic	Publications	Show
Caffeine	Tea	Teas and herbal teas	Publications	Show
Theobromine	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	1,7-dimethyluricacid	human	urine	host metabolism	Not Available	Not Available	5-10%	C₇H₈N₄O₃	196.059640134	Detailed Intervention Studies	Publications
Cocoa purines	1,7-dimethyluricacid	human	plasma	host metabolism	5h-8h	50-200 nmol/L	Not Available	C₇H₈N₄O₃	196.059640134		Publications
Theobromine	1,7-dimethyluricacid	human	plasma	host metabolism	5h-8h	50-200 nmol/L	Not Available	C₇H₈N₄O₃	196.059640134		Publications
Coffee purines	1,7-dimethyluricacid	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₇H₈N₄O₃	196.059640134	Detailed Intervention Studies

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for 1,7-dimethyluricacid