PhytoHub: Showing entry for 7-methylxanthine

7-methylxanthine

Identification

PhytoHub ID

PHUB002536

Name

7-methylxanthine

Systematic Name

7-methylxanthine

Synonyms

3,7-dihydro-7-methyl-1H-purine-2,6-dione
7-Methylxanthin
7-methylxanthine
Heteroxanthin
Heteroxanthine

CAS Number

552-62-5

Average Mass

166.14

Monoisotopic Mass

166.049075449

Chemical Formula

C₆H₆N₄O₂

IUPAC Name

7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

InChI Key

PFWLFWPASULGAN-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)

SMILES

CN1C=NC2=C1C(=O)NC(=O)N2

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 7.00e+00 g/l
LogS (ALOGPS): -1.38
LogP (ALOGPS): -0.59
Hydrogen Acceptors: 3
Hydrogen Donors: 2
Rotatable Bond Count: 0
Polar Surface Area: 76.02000000000001
Refractivity: 41.8186
Polarizability: 14.76180822222819
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -1.084258672310568
pKa (strongest acidic): 9.275646253683671
Number of Rings: 2
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

HMDB: HMDB0001991
ChEBI: 48991
KEGG: C16353

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	(26.00252462,2.227637275);(27.01034922,1.156809127);(43.00526332,1.867874079);(44.01308792,1.121266368);(80.03689622,2.32646548);(81.04472082,1.012155978);(95.04779402,11.44288557);(96.03181032,1.904432924);(96.05561862,5.338444954);(111.0427081,1.301778783);(121.0270589,1.864270383);(122.0348835,1.670753494);(123.0427081,8.183334223);(124.0505327,3.435796169);(137.021973,3.420246691);(138.0297976,2.004436413);(138.0536059,4.824331698);(139.0376222,4.62994072);(140.0454468,1.390974286);(148.0379567,1.526092088);(149.021973,1.338357722);(149.0457813,1.032375016);(150.0297976,1.030470125);(151.0250462,1.607907602);(165.0406954,3.155329812);(166.04852,9.864110434)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(26.00252462,2.227637275);(27.01034922,1.156809127);(43.00526332,1.867874079);(44.01308792,1.121266368);(80.03689622,2.32646548);(81.04472082,1.012155978);(95.04779402,11.44288557);(96.03181032,1.904432924);(96.05561862,5.338444954);(111.0427081,1.301778783);(121.0270589,1.864270383);(122.0348835,1.670753494);(123.0427081,8.183334223);(124.0505327,3.435796169);(137.021973,3.420246691);(138.0297976,2.004436413);(138.0536059,4.824331698);(139.0376222,4.62994072);(140.0454468,1.390974286);(148.0379567,1.526092088);(149.021973,1.338357722);(149.0457813,1.032375016);(150.0297976,1.030470125);(151.0250462,1.607907602);(165.0406954,3.155329812);(166.04852,9.864110434)
LC-MS/MS	Quattro_QQQ	N/A	low	View Spectrum	(124.0,11.601);(167.0,100.0)
LC-MS/MS	Quattro_QQQ	N/A	med	View Spectrum	(67.0,17.301);(69.0,40.618);(96.0,28.869);(97.0,6.009);(124.0,100.0);(150.0,17.929);(167.0,8.474)
LC-MS/MS	Quattro_QQQ	N/A	high	View Spectrum	(67.0,82.749);(69.0,100.0);(70.0,18.765);(81.0,9.067);(96.0,12.48);(124.0,24.211)
LC-MS/MS	LC-ESI-QTOF	positive	low	View Spectrum	(167.0556,100.0)
LC-MS/MS	LC-ESI-QTOF	positive	low	View Spectrum	(69.044,3.479396746);(96.0553,2.36313977);(124.0498,14.47571547);(125.0563,0.8312551953);(142.0603,7.297233108);(148.0147,0.866880418);(149.0456,1.134069588);(150.0291,8.757867237);(154.0347,0.6175038594);(165.9989,0.8015675098);(167.0558,59.3753711)
LC-MS/MS	LC-ESI-QTOF	positive	low	View Spectrum	(56.0113,7.08058803);(68.0112,6.792445905);(70.0283,13.14992567);(79.0288,11.70554444);(80.0135,3.611870721);(80.034,4.189990273);(81.0449,13.00677226);(95.0237,9.971185787);(96.0547,18.35300163);(97.0403,5.05808725);(124.0488,7.08058803)
LC-MS/MS	n/a	negative	low	View Spectrum	(97.2,2.590259026);(121.2,8.150815082);(122.2,43.39433943);(147.1,1.530153015);(150.1,30.80308031);(165.2,13.53135314)
LC-MS/MS	QTOF	positive	low	View Spectrum	(84.96,27.05);(125.98,58.91);(148.98,1.47);(149.02,3.28);(165.97,0.66);(166.09,1.1);(167.01,4.32);(167.03,2.12);(167.08,1.09)
LC-MS/MS	QTOF	positive	low	View Spectrum	(84.96,43.82876575);(116.98,3.26065213);(125.99,49.68993799);(149.0,0.7901580316);(149.02,0.5601120224);(165.96,0.9901980396);(167.01,0.8801760352)
LC-MS/MS	QTOF	positive	low	View Spectrum	(40.97,0.9099090091);(84.96,81.66183382);(116.98,0.99990001);(121.01,1.939806019);(125.98,13.06869313);(149.02,1.419858014)
LC-MS/MS	QTOF	positive	low	View Spectrum	(84.96,85.47);(125.99,4.0);(149.02,10.53)
LC-MS/MS	QTOF	positive	low	View Spectrum	(40.97,1.519696061);(84.96,82.79344131);(93.01,1.029794041);(93.03,1.50969806);(120.08,1.059788042);(121.03,2.079584083);(125.98,1.709658068);(149.02,8.298340332)
LC-MS/MS	QTOF	positive	low	View Spectrum	(40.97,2.479752025);(65.04,0.8599140086);(70.06,1.389861014);(70.98,0.9699030097);(84.57,0.6699330067);(84.93,1.04989501);(84.96,66.08339166);(93.01,1.939806019);(93.03,2.96970303);(95.02,0.7499250075);(95.08,0.7499250075);(116.98,1.139886011);(118.96,2.279772023);(120.07,2.079792021);(121.0,1.529847015);(121.03,1.319868013);(121.97,0.6899310069);(122.98,0.6699330067);(123.09,1.419858014);(149.02,6.899310069);(149.09,2.059794021)
LC-MS/MS	QTOF	positive	low	View Spectrum	(40.97,3.379662034);(84.96,90.0409959);(120.08,2.269773023);(121.03,1.00989901);(149.02,3.299670033)
LC-MS/MS	QTOF	positive	low	View Spectrum	(40.97,13.0);(56.96,2.02);(65.93,1.4);(72.99,1.45);(84.96,82.13)
LC-MS/MS	QTOF	positive	low	View Spectrum	(40.97,22.45775422);(56.97,1.699830017);(65.04,4.839516048);(65.92,2.309769023);(72.99,1.429857014);(84.96,64.40355964);(93.03,1.529847015);(103.05,1.329867013)
LC-MS/MS	QTOF	positive	low	View Spectrum	(40.97,32.49324932);(56.96,2.600260026);(65.04,6.600660066);(65.93,3.04030403);(66.93,1.090109011);(77.04,2.490249025);(84.96,50.2950295);(93.03,1.390139014)
LC-MS/MS	QTOF	positive	low	View Spectrum	(39.02,1.29);(39.96,2.74);(40.97,38.03);(56.97,3.14);(60.99,2.66);(65.04,3.95);(65.92,4.75);(66.93,0.92);(77.04,4.45);(84.96,38.07)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(124.0508,6.26);(167.0567,93.74)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(124.0508,13.51);(142.0614,1.56);(150.0302,1.46);(167.0567,83.47)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(124.0508,22.67);(142.0615,2.31);(150.0302,2.54);(167.0567,72.48)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(124.0508,34.59654035);(142.0614,2.98970103);(149.0461,0.599940006);(150.0301,3.99960004);(167.0567,57.81421858)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(69.0446,0.72);(96.0557,1.17);(124.0508,55.68);(142.0614,3.24);(149.0462,1.09);(150.0301,6.62);(167.0567,31.48)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(55.029,2.05);(67.029,1.68);(69.0447,3.68);(96.0556,3.77);(97.0397,1.09);(124.0508,65.92);(142.0614,1.99);(149.0461,1.33);(150.0301,8.25);(167.0567,10.24)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(55.029,5.530553055);(56.013,0.7200720072);(67.029,6.290629063);(69.0446,10.71107111);(70.0287,0.7200720072);(83.0239,0.8400840084);(95.024,1.410141014);(96.0556,5.99059906);(97.0397,1.680168017);(124.0508,54.82548255);(142.0614,0.800080008);(149.0461,1.180118012);(150.0302,6.660666067);(167.0567,2.640264026)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(53.0134,0.3200320032);(54.0338,0.4400440044);(55.029,8.710871087);(56.013,2.170217022);(67.029,17.05170517);(69.0083,0.6500650065);(69.0446,21.73217322);(70.0287,1.480148015);(79.029,1.01010101);(81.0083,0.4900490049);(81.0446,0.3700370037);(83.0239,0.9400940094);(95.024,2.520252025);(96.0557,5.430543054);(97.0397,1.660166017);(107.0353,0.3300330033);(109.0273,0.5900590059);(122.0351,0.4400440044);(124.0508,28.92289229);(135.0306,0.3400340034);(149.0462,0.5800580058);(150.0302,3.320332033);(167.0569,0.500050005)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(53.0134,0.6401280256);(53.9974,0.4400880176);(54.0212,0.5901180236);(54.0338,0.7201440288);(55.029,10.26205241);(56.013,3.680736147);(67.029,27.91558312);(68.013,0.5601120224);(69.0083,1.730346069);(69.0446,27.6055211);(70.0286,2.26045209);(79.029,1.25025005);(81.0083,0.7401480296);(81.0447,0.3200640128);(83.024,0.7201440288);(95.024,2.690538108);(96.0557,2.960592118);(97.0397,1.030206041);(107.0353,0.3100620124);(109.0272,1.300260052);(124.0508,10.89217844);(150.0303,1.040208042);(167.0498,0.3400680136)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(53.0135,1.870187019);(53.9975,1.080108011);(54.0212,2.940294029);(54.0339,0.8500850085);(55.029,9.200920092);(56.013,6.400640064);(66.0212,0.6900690069);(67.029,35.92359236);(68.0131,0.5700570057);(68.0243,0.4100410041);(69.0083,4.730473047);(69.0446,24.12241224);(70.0287,2.440244024);(79.029,0.7100710071);(81.0083,1.380138014);(95.024,1.540154015);(96.0556,0.4900490049);(109.0271,1.660166017);(124.0508,1.820182018);(167.0497,1.170117012)
LC-MS/MS	n/a	positive	low	View Spectrum	(124.0508,78.54);(142.0615,3.36);(149.0461,1.61);(150.0302,12.94);(167.0526,3.55)
LC-MS/MS	n/a	positive	low	View Spectrum	(55.0,9.66);(69.1,6.66);(96.1,75.83);(97.0,7.85)
LC-MS/MS	n/a	positive	low	View Spectrum	(69.1,100.0)
LC-MS/MS	n/a	positive	low	View Spectrum	(124.0,100.0)
LC-MS/MS	n/a	positive	low	View Spectrum	(95.0,5.78);(122.1,94.22)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(55.029,2.95);(67.029,1.9);(69.0447,4.14);(96.0556,4.7);(97.0397,0.94);(124.0508,83.47);(125.0541,1.89)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(55.029,3.23);(56.9647,1.81);(67.0289,2.69);(69.0446,5.66);(90.5076,0.93);(96.0556,5.45);(97.0396,1.03);(124.0507,77.17);(125.054,2.04)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(55.029,5.07);(67.029,4.96);(69.0446,9.0);(96.0556,6.75);(97.0396,1.39);(124.0508,70.88);(125.0541,1.96)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(55.029,6.94);(56.9647,2.23);(67.029,7.97);(69.0446,13.67);(90.5076,1.1);(96.0556,7.2);(97.0396,1.35);(123.0807,1.5);(124.0507,56.53);(125.054,1.51)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(55.029,8.58);(67.029,13.68);(69.0446,19.6);(70.0286,1.03);(96.0556,7.23);(97.0396,1.6);(124.0508,47.06);(125.0541,1.22)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(54.0338,0.4);(55.029,9.53);(56.013,0.36);(56.9647,3.51);(67.0289,16.99);(69.0446,22.25);(70.0286,1.07);(79.0289,0.54);(81.0445,0.49);(96.0556,6.73);(97.0396,1.42);(109.027,0.49);(123.0807,1.3);(124.0507,33.94);(125.054,0.98)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(54.0338,0.41);(55.029,10.76);(56.013,0.64);(67.029,24.76);(68.0323,0.3);(69.0446,27.2);(70.0286,1.71);(70.0479,0.37);(79.029,0.49);(81.0446,0.51);(83.0239,0.45);(96.0556,5.12);(97.0397,1.23);(109.0272,0.93);(124.0508,24.43);(125.0541,0.69)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(54.0212,0.33);(54.0338,0.57);(55.029,10.15);(56.013,0.87);(56.9647,5.37);(65.965,0.5);(67.0289,27.95);(68.0323,0.4);(69.0446,26.8);(70.0286,1.8);(70.0479,0.36);(79.0289,0.63);(81.0446,0.43);(81.9599,0.41);(83.0238,0.34);(96.0555,3.98);(97.0396,0.99);(105.045,0.39);(109.0271,1.44);(123.0814,0.97);(124.0507,14.92);(125.0541,0.43)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(54.0212,1.06);(54.0338,0.9);(55.029,11.05);(56.013,1.52);(67.029,37.92);(68.0324,0.57);(69.0446,29.93);(70.0287,2.2);(70.048,0.43);(79.029,0.59);(96.0556,2.4);(97.0397,0.66);(109.0272,2.12);(124.0508,8.66)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(53.0134,0.78);(54.0212,3.37);(54.0338,1.34);(55.029,11.05);(56.013,2.77);(56.9647,0.53);(66.0212,0.9);(67.029,43.96);(68.0323,0.51);(69.0446,26.51);(70.0286,2.0);(96.0557,0.84);(109.0272,2.88);(124.0508,2.56)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(52.0183,1.11);(53.0136,1.89);(53.9975,0.93);(54.0212,10.23);(54.0338,1.12);(55.029,9.11);(56.013,4.94);(56.9648,1.61);(66.0211,3.61);(67.029,44.22);(69.0446,17.18);(70.0287,1.81);(109.0272,2.23)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.03341,6.87);(55.02879,7.31);(67.02975,3.49);(69.04394,6.48);(96.05708,6.22);(97.0413,1.76);(124.053,100.0);(149.0469,1.93);(150.0311,11.61);(167.0603,22.49)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(56.0113,38.54);(68.0112,36.94);(70.0283,71.57);(79.0288,63.76);(80.034,22.82);(81.0449,70.77);(95.0237,54.25);(96.0547,100.0);(97.0403,27.53);(124.0488,38.54)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.03309,43.91);(55.02924,44.75);(67.02872,33.18);(69.04459,55.25);(91.05411,1.37);(94.04002,3.02);(96.05453,19.91);(105.03327,3.69);(108.04508,1.35);(121.05077,1.51);(124.05074,100.0);(125.05484,4.9);(150.02917,6.66);(167.05678,8.74)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(167.0556,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.03341,57.83);(53.0132,3.44);(54.03407,3.71);(55.02879,47.94);(56.0145,8.05);(67.02975,41.31);(68.0146,1.03);(69.04681,61.25);(70.02897,3.55);(79.03002,1.97);(81.00739,1.25);(83.02493,2.9);(95.024,5.09);(96.05708,20.03);(97.0413,5.48);(107.0307,1.19);(122.0378,1.69);(124.053,100.0);(135.0305,1.03);(149.0469,2.78);(150.0311,11.63);(167.0603,2.74)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(124.053,28.66);(150.0311,3.43);(167.0603,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(69.044,5.86);(96.0553,3.98);(124.0498,24.38);(125.0563,1.4);(142.0603,12.29);(148.0147,1.46);(149.0456,1.91);(150.0291,14.75);(154.0347,1.04);(165.9989,1.35);(167.0558,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(95.04919,7.6);(167.05718,100.0);(168.06151,6.9)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.03341,100.0);(44.05004,2.34);(45.03434,2.21);(52.01701,1.76);(53.0132,6.39);(54.03153,6.74);(55.02879,51.92);(56.0145,17.62);(67.02975,67.98);(68.0146,2.05);(69.04681,73.36);(70.02897,5.23);(79.03002,2.77);(81.00739,1.64);(83.02493,1.74);(95.024,4.52);(96.05708,7.65);(97.0413,2.06);(109.0267,1.48);(124.053,20.36);(150.0311,1.64)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.99842,52.46);(59.01591,2.91);(77.04049,2.17);(79.96061,2.84);(122.0401,20.7);(150.0189,5.2);(165.0459,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(56.0113,38.58);(68.0112,37.01);(70.0283,71.65);(79.0288,63.78);(80.034,22.83);(81.0449,70.87);(95.0237,54.33);(96.0547,100.0);(97.0403,27.56);(124.0488,38.58)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(121.05077,5.7);(124.05074,2.71);(167.05678,100.0);(168.06003,6.05)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.99842,100.0);(79.95752,6.07);(108.0213,19.51)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(121.05077,9.47);(124.05074,17.16);(150.02917,1.59);(167.05678,100.0);(168.06003,5.88)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.03326,100.0);(55.02844,7.7);(69.04468,8.8);(70.02934,1.2);(108.04471,27.1);(109.02757,4.9);(119.04989,2.3);(122.03371,1.1);(124.05063,13.2);(125.06,3.5);(150.03033,10.0);(151.03604,1.3)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.99842,100.0);(59.01591,4.33);(77.03746,3.15);(79.96061,7.55);(107.0122,6.09);(108.0213,9.07);(122.0401,29.66);(150.0189,3.7);(165.0459,10.01)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.99842,100.0);(59.01326,3.17);(79.95752,2.36);(108.0213,19.26);(122.0401,11.12)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(69.04478,3.5);(99.04408,14.9);(108.04508,5.6);(123.05658,8.4);(124.05074,17.7);(125.05743,5.9);(150.02725,19.4);(167.05702,100.0);(168.06003,9.9)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(15.02292652,0.6412462181);(124.0505382,10.63946901);(140.0454529,1.462753112);(149.0457872,2.511274478);(150.0298028,1.148796331);(167.0563519,81.84573901)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(96.05562361,11.70878531);(122.0348882,4.475059893);(124.0505382,29.95645575);(139.0614373,2.086787112);(149.0457872,2.489117545);(167.0563519,38.66205865)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(15.02292652,1.734837365);(40.01817548,3.644101547);(42.03382555,11.35406946);(44.04947561,4.508278747);(53.01342445,6.316367968);(55.02907452,3.40229642);(57.04472458,1.836429891);(69.04472458,11.3988592);(81.04472458,2.182820848);(83.02398914,2.153669815);(95.02398914,1.807246987);(96.05562361,8.308247699);(97.0396392,5.484168427);(109.0032537,3.00603188);(122.0348882,7.081895656);(124.0505382,2.205836515);(149.0457872,2.792375947);(150.0298028,2.018863916)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(41.9985372,9.192879454);(111.0200009,0.0974299454);(122.0359853,10.14893175);(138.0308999,0.7801283309);(149.0104989,0.4503179173);(165.041799,79.23182907)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(41.9985372,62.73223895);(80.02542064,1.811989438);(95.0250863,1.837039809);(122.0359853,13.29932303);(138.0308999,2.176649877);(165.041799,15.13597085)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.9985372,57.81114112);(53.01452161,2.856995434);(55.03017168,15.21436592);(80.02542064,4.764638207);(95.0250863,3.988910854);(122.0359853,10.17047091)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(165.0418,100.0);(165.0418,100.0);(165.0418,100.0);(165.0418,100.0);(165.0418,100.0);(165.0418,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(41.99854,100.0);(165.0418,84.65);(165.0418,84.65);(165.0418,84.65);(165.0418,84.65);(165.0418,84.65);(165.0418,84.65)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.99854,100.0)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(167.05635,100.0);(167.05635,100.0);(167.05635,100.0);(167.05635,100.0);(167.05635,100.0);(167.05635,100.0);(167.05635,100.0);(167.05635,100.0);(167.05635,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(96.05562,12.7);(96.05562,12.7);(96.05562,12.7);(96.05562,12.7);(96.05562,12.7);(122.03489,10.31);(122.03489,10.31);(122.03489,10.31);(122.03489,10.31);(122.03489,10.31);(122.03489,10.31);(124.05054,9.99);(124.05054,9.99);(124.05054,9.99);(124.05054,9.99);(124.05054,9.99);(124.05054,9.99);(124.05054,9.99);(124.05054,9.99);(124.05054,9.99);(167.05635,100.0);(167.05635,100.0);(167.05635,100.0);(167.05635,100.0);(167.05635,100.0);(167.05635,100.0);(167.05635,100.0);(167.05635,100.0);(167.05635,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(42.03383,80.75);(42.03383,80.75);(52.01818,17.71);(54.03383,19.71);(55.02907,26.15);(69.04472,49.64);(69.04472,49.64);(69.04472,49.64);(69.99235,70.44);(81.04472,40.46);(81.04472,40.46);(81.04472,40.46);(95.02399,21.54);(95.02399,21.54);(95.02399,21.54);(95.02399,21.54);(95.02399,21.54);(96.05562,48.45);(96.05562,48.45);(96.05562,48.45);(96.05562,48.45);(96.05562,48.45);(97.03964,40.38);(97.03964,40.38);(97.03964,40.38);(122.03489,100.0);(122.03489,100.0);(122.03489,100.0);(122.03489,100.0);(122.03489,100.0);(122.03489,100.0);(124.05054,55.95);(124.05054,55.95);(124.05054,55.95);(124.05054,55.95);(124.05054,55.95);(124.05054,55.95);(124.05054,55.95);(124.05054,55.95);(124.05054,55.95)

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	7-methylxanthine	human	urine	host metabolism	Not Available	Not Available	1-5%	C₆H₆N₄O₂	166.049075449	Detailed Intervention Studies	Publications
Cocoa purines	7-methylxanthine	human	plasma	host metabolism	3h-5h	2-5µmol/L	Not Available	C₆H₆N₄O₂	166.049075449	Detailed Intervention Studies	Publications
Theobromine	7-methylxanthine	human	urine	host metabolism	Not Available	Not Available	30-50%	C₆H₆N₄O₂	166.049075449	Detailed Intervention Studies	Publications
Coffee purines	7-methylxanthine	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₆H₆N₄O₂	166.049075449	Detailed Intervention Studies

Inter-Individual Variations in Metabolism

Food Phytochemical	Metabolite	Effect	Value
Caffeine	7-methylxanthine	Age	No effect	Publications
Cocoa purines	7-methylxanthine	Smoking	No effect	Publications
Theobromine	7-methylxanthine

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Showing entry for 7-methylxanthine