PhytoHub: Showing entry for Paraxanthine

Paraxanthine

Identification

PhytoHub ID

PHUB002406

Name

Paraxanthine

Systematic Name

1,7-dimethyl-3H-purine-2,6-dione

Synonyms

1,7-dimethyl-Xanthine
1,7-Dimethylxanthine
p-Xanthine

CAS Number

611-59-6

Average Mass

180.167

Monoisotopic Mass

180.064725514

Chemical Formula

C₇H₈N₄O₂

IUPAC Name

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

InChI Key

QUNWUDVFRNGTCO-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)

SMILES

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

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 9.13e+00 g/l
LogS (ALOGPS): -1.30
LogP (ALOGPS): -0.63
Hydrogen Acceptors: 3
Hydrogen Donors: 1
Rotatable Bond Count: 0
Polar Surface Area: 67.23
Refractivity: 46.7153
Polarizability: 16.867054961853093
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -1.1015578750953714
pKa (strongest acidic): 10.909494476174363
Number of Rings: 2
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

PubChem: 4687

Taxonomy as Food Phytochemical

Family: N-containing compounds
Class: Alkaloids
Sub-class: Purines and pyrimidines

Taxonomy as Metabolite

Metabolite Family: N-containing compound metabolites
Metabolite Class: Alkaloid metabolites
Metabolite 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
Theobromine	N-containing compounds	Alkaloids	Purines and pyrimidines	Show Food Phytochemical
Theophylline	N-containing compounds	Alkaloids	Purines and pyrimidines	Show Food Phytochemical
Cocoa purines	N-containing compounds	Alkaloids	Purines and pyrimidines	Show Food Phytochemical
Paraxanthine	N-containing compounds	Alkaloids	Purines and pyrimidines	Show Food Phytochemical
Coffee purines	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", "Hydroxypyrimidines", "Lactams", "N-substituted imidazoles", "Organic oxides", "Organonitrogen compounds", "Organooxygen compounds", "Organopnictogen compounds", "Pyrimidones"]
External Descriptor Annotations: ["Purine alkaloids", "a small molecule", "dimethylxanthine"]
Substituent Names: ["6-oxopurine", "Alkaloid or derivatives", "Aromatic heteropolycyclic compound", "Azacycle", "Azole", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxypyrimidine", "Imidazole", "Lactam", "N-substituted imidazole", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Purinone", "Pyrimidine", "Pyrimidone", "Xanthine"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)	Positive	Not Available	View Spectrum	(85.0,0.0800800801);(86.0,0.0550550551);(87.0,0.015015015);(88.0,0.004004004);(89.0,0.043043043);(90.0,0.013013013);(91.0,0.019019019);(92.0,0.005005005);(93.0,0.017017017);(94.0,0.029029029);(95.0,0.0650650651);(96.0,0.032032032);(97.0,0.018018018);(98.0,0.0550550551);(99.0,0.022022022);(100.0,0.0700700701);(101.0,0.012012012);(102.0,0.005005005);(103.0,0.001001001);(104.0,0.003003003);(105.0,0.002002002);(106.0,0.004004004);(107.0,0.011011011);(108.0,0.016016016);(109.0,0.031031031);(110.0,0.016016016);(111.0,0.0520520521);(112.0,0.011011011);(113.0,0.009009009);(114.0,0.002002002);(115.0,0.004004004);(116.0,0.001001001);(118.0,0.0830830831);(119.0,0.014014014);(120.0,0.012012012);(121.0,0.003003003);(122.0,0.01001001);(123.0,0.021021021);(124.0,0.022022022);(125.0,0.2502502503);(126.0,0.036036036);(127.0,0.014014014);(128.0,0.002002002);(129.0,0.001001001);(133.0,0.001001001);(134.0,0.006006006);(135.0,0.005005005);(136.0,0.015015015);(137.0,0.009009009);(138.0,0.004004004);(139.0,0.017017017);(140.0,0.005005005);(141.0,0.007007007);(142.0,0.001001001);(146.0,0.001001001);(147.0,0.004004004);(148.0,0.006006006);(149.0,0.004004004);(150.0,0.0590590591);(151.0,0.021021021);(152.0,0.018018018);(153.0,0.008008008);(154.0,0.006006006);(155.0,0.001001001);(156.0,0.001001001);(161.0,0.004004004);(162.0,0.002002002);(163.0,0.024024024);(164.0,0.016016016);(165.0,0.006006006);(166.0,0.015015015);(167.0,0.006006006);(168.0,0.003003003);(169.0,0.002002002);(178.0,0.002002002);(179.0,0.015015015);(180.0,0.4344344344);(181.0,0.0670670671);(182.0,0.022022022);(183.0,0.003003003);(193.0,0.01001001);(194.0,0.007007007);(195.0,0.007007007);(196.0,0.003003003);(207.0,0.014014014);(208.0,0.007007007);(209.0,0.005005005);(210.0,0.003003003);(212.0,0.001001001);(213.0,0.001001001);(220.0,0.001001001);(221.0,0.007007007);(222.0,0.002002002);(223.0,0.008008008);(224.0,0.002002002);(235.0,0.003003003);(236.0,0.008008008);(237.0,1.0);(238.0,0.1971971972);(239.0,0.0540540541);(240.0,0.007007007);(244.0,0.001001001);(248.0,0.001001001);(251.0,0.006006006);(252.0,0.1571571572);(253.0,0.029029029);(254.0,0.009009009)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,8.008008);(86.0,5.505506);(87.0,1.501502);(88.0,0.4004);(89.0,4.304304);(90.0,1.301301);(91.0,1.901902);(92.0,0.500501);(93.0,1.701702);(94.0,2.902903);(95.0,6.506507);(96.0,3.203203);(97.0,1.801802);(98.0,5.505506);(99.0,2.202202);(100.0,7.007007);(101.0,1.201201);(102.0,0.500501);(103.0,0.1001);(104.0,0.3003);(105.0,0.2002);(106.0,0.4004);(107.0,1.101101);(108.0,1.601602);(109.0,3.103103);(110.0,1.601602);(111.0,5.205205);(112.0,1.101101);(113.0,0.900901);(114.0,0.2002);(115.0,0.4004);(116.0,0.1001);(118.0,8.308308);(119.0,1.401401);(120.0,1.201201);(121.0,0.3003);(122.0,1.001001);(123.0,2.102102);(124.0,2.202202);(125.0,25.025025);(126.0,3.603604);(127.0,1.401401);(128.0,0.2002);(129.0,0.1001);(133.0,0.1001);(134.0,0.600601);(135.0,0.500501);(136.0,1.501502);(137.0,0.900901);(138.0,0.4004);(139.0,1.701702);(140.0,0.500501);(141.0,0.700701);(142.0,0.1001);(146.0,0.1001);(147.0,0.4004);(148.0,0.600601);(149.0,0.4004);(150.0,5.905906);(151.0,2.102102);(152.0,1.801802);(153.0,0.800801);(154.0,0.600601);(155.0,0.1001);(156.0,0.1001);(161.0,0.4004);(162.0,0.2002);(163.0,2.402402);(164.0,1.601602);(165.0,0.600601);(166.0,1.501502);(167.0,0.600601);(168.0,0.3003);(169.0,0.2002);(178.0,0.2002);(179.0,1.501502);(180.0,43.443443);(181.0,6.706707);(182.0,2.202202);(183.0,0.3003);(193.0,1.001001);(194.0,0.700701);(195.0,0.700701);(196.0,0.3003);(207.0,1.401401);(208.0,0.700701);(209.0,0.500501);(210.0,0.3003);(212.0,0.1001);(213.0,0.1001);(220.0,0.1001);(221.0,0.700701);(222.0,0.2002);(223.0,0.800801);(224.0,0.2002);(235.0,0.3003);(236.0,0.800801);(237.0,100.0);(238.0,19.71972);(239.0,5.405405);(240.0,0.700701);(244.0,0.1001);(248.0,0.1001);(251.0,0.600601);(252.0,15.715716);(253.0,2.902903);(254.0,0.900901)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(26.00252462,2.563098671);(28.01817382,2.193645644);(43.00526332,1.436249964);(57.02091252,1.363300141);(69.04472082,1.105585967);(80.03689622,1.791569231);(95.04779402,8.467344382);(96.03181032,1.12456728);(96.05561862,1.343517221);(108.0318103,1.709703402);(110.0474595,1.673785344);(121.0270589,1.591274408);(122.0348835,2.357961294);(123.0427081,4.986191006);(124.0505327,2.224343692);(125.0583573,2.232569243);(126.0661819,1.318504917);(137.0583573,2.742117948);(138.0661819,1.601194256);(139.0376222,1.44298917);(150.0536059,1.181494634);(151.0376222,3.760429259);(151.0614305,1.213184966);(152.0454468,2.179072498);(152.0692551,4.121758115);(153.0532714,3.95767572);(154.061096,1.209217057);(164.0328708,1.334574139);(165.0406954,2.255924299);(179.0563446,1.569203541);(180.0641692,5.00936387)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(26.00252462,2.563098671);(28.01817382,2.193645644);(43.00526332,1.436249964);(57.02091252,1.363300141);(69.04472082,1.105585967);(80.03689622,1.791569231);(95.04779402,8.467344382);(96.03181032,1.12456728);(96.05561862,1.343517221);(108.0318103,1.709703402);(110.0474595,1.673785344);(121.0270589,1.591274408);(122.0348835,2.357961294);(123.0427081,4.986191006);(124.0505327,2.224343692);(125.0583573,2.232569243);(126.0661819,1.318504917);(137.0583573,2.742117948);(138.0661819,1.601194256);(139.0376222,1.44298917);(150.0536059,1.181494634);(151.0376222,3.760429259);(151.0614305,1.213184966);(152.0454468,2.179072498);(152.0692551,4.121758115);(153.0532714,3.95767572);(154.061096,1.209217057);(164.0328708,1.334574139);(165.0406954,2.255924299);(179.0563446,1.569203541);(180.0641692,5.00936387)
LC-MS/MS	Quattro_QQQ	Positive	low	View Spectrum	(124.007,15.871);(124.505,11.01);(180.468,62.602);(180.966,100.0);(181.589,65.556)
LC-MS/MS	Quattro_QQQ	Positive	med	View Spectrum	(96.464,14.152);(96.588,11.477);(123.383,40.789);(123.882,100.0);(124.505,81.547);(180.468,13.45);(181.34,19.379);(181.589,15.782)
LC-MS/MS	Quattro_QQQ	Positive	high	View Spectrum	(42.379,100.0);(42.628,78.909);(54.467,12.19);(55.464,23.618);(55.588,25.17);(67.178,35.72);(67.552,30.022);(69.421,81.537);(69.546,74.584);(96.339,10.539);(96.588,10.869);(124.131,22.599);(124.505,10.77)
LC-MS/MS	LC-ESI-QTOF (UPLC Q-Tof Premier, Waters)	Positive	Not Available	View Spectrum	(55.0316,0.014014014);(67.0313,0.043043043);(69.0466,0.0850850851);(96.0575,0.0840840841);(97.0417,0.017017017);(124.0522,1.0);(142.0635,0.017017017);(163.0631,0.014014014);(181.0725,0.9359359359)
LC-MS/MS	LC-ESI-QTOF (UPLC Q-Tof Premier, Waters)	Negative	Not Available	View Spectrum	(107.0114,0.041041041);(108.0235,0.0590590591);(122.0357,1.0);(135.0126,0.036036036);(161.8861,0.1221221221);(162.8907,0.044044044);(164.0334,0.2222222222);(178.8629,0.032032032);(178.8889,0.0560560561);(179.0569,0.997997998)
LC-MS/MS	LC-ESI-qTof	Positive	Not Available	View Spectrum	(52.980328,168.0);(69.740448,176.0);(74.776497,112.0);(90.700768,140.0);(91.828316,204.0);(97.968048,108.0);(115.966133,96.0);(120.05899,144.0);(124.050056,3652.0);(124.08532,152.0);(124.589111,72.0);(125.050919,216.0);(125.863113,172.0);(137.908081,164.0);(141.829575,176.0);(142.066696,180.0);(149.039429,200.0);(151.200043,28.0);(163.062225,228.0);(180.240265,160.0);(181.078003,312.0);(506.292816,124.0);(1144.712036,76.0);(1222.808716,172.0);(1321.610229,156.0);(1370.644287,136.0);(1374.973145,184.0);(1379.050049,148.0);(1402.013428,148.0);(1410.223145,116.0);(1412.002563,176.0);(1426.864868,188.0)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(107.0114,3.488);(108.0235,5.052);(122.0357,85.15);(135.0126,3.067);(161.8861,10.38);(162.8907,3.742);(164.0334,18.94);(178.8629,2.705);(178.8889,4.774);(179.0569,84.99)
LC-MS/MS	Linear Ion Trap	negative	Not Available	View Spectrum	(106.990397,1.443571);(122.009973,45.489873);(135.020052,0.860841);(151.055615,0.877362);(152.042367,0.368553);(161.058589,0.351623);(164.048098,28.468655);(179.086103,0.757498)
LC-MS/MS	Linear Ion Trap	negative	Not Available	View Spectrum	(106.985961,1.446728);(122.005666,48.201963);(135.029422,0.818045);(151.039489,1.169004);(152.048386,0.332832);(161.034081,0.430803);(164.044956,29.872569);(179.072097,0.860357)
LC-MS/MS	Not Available	negative	Not Available	View Spectrum	(51.119709,0.069107);(55.96571,0.084244);(57.866432,0.068801);(58.028389,2.419573);(60.007626,0.169314);(67.028671,0.260919);(69.008018,0.863347);(71.023491,0.167838);(73.142052,0.107511);(81.730309,0.067886);(82.039581,0.546759);(96.055351,2.625499);(103.767136,0.074717);(107.011009,0.154888);(122.03476,25.216347);(123.038605,0.5515);(126.029778,0.133905);(134.483505,0.071243);(140.045547,0.681989);(163.062119,0.615588);(164.033096,18.062489);(165.036301,0.429783);(166.024918,1.524902);(179.056793,100.0);(180.060516,3.700673)
LC-MS/MS	LC-ESI-IT	positive	Not Available	View Spectrum	(105.2,0.2);(112.3,0.2);(121.2,0.2);(122.0,0.1);(123.1,0.6);(124.1,100.0);(125.1,6.4);(133.3,0.1);(134.2,0.2);(135.2,0.3);(138.2,0.1);(139.1,0.2);(142.1,2.7);(143.1,0.2);(148.1,0.4);(149.0,6.4);(149.9,0.3);(151.1,0.2);(152.1,0.3);(153.2,0.2);(162.1,0.2);(163.1,10.0);(164.2,0.7);(165.2,0.2);(166.1,0.2);(181.1,39.3);(182.2,4.4)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(55.0316,1.368316);(67.0313,4.281724);(69.0466,8.459697);(96.0575,8.419792);(97.0417,1.747007);(124.0522,100.0);(142.0635,1.710295);(163.0631,1.40423);(181.0725,93.615323)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(56.833334,0.133309);(65.873649,0.213117);(81.115062,0.144779);(94.916668,0.099923);(97.886781,1.005614);(106.864326,5.125877);(109.000002,0.129334);(119.166669,0.116823);(120.916669,0.5697);(121.166669,0.418307);(121.416669,0.12093);(123.021929,0.34878);(124.500002,0.108565);(129.407075,0.120657);(132.877439,0.433646);(133.583336,0.31657);(133.833336,0.45975);(134.940812,0.385558);(135.416669,0.241348);(135.940238,0.795887);(137.000003,0.122476);(138.973855,0.263964);(139.583336,0.141544);(140.666669,0.131612);(142.416669,0.171165);(145.043214,0.163969);(145.91667,0.173791);(146.764719,0.104992);(147.16667,0.42867);(147.883745,2.209126);(148.833336,0.309262);(149.083336,0.276393);(149.333336,0.103795);(149.676948,0.257506);(151.034577,0.111744);(159.046936,0.357866);(161.122285,0.579621);(161.951924,14.978023);(162.500003,0.215155);(163.053968,2.419628);(164.083337,0.126779);(165.126585,0.19755);(165.939305,1.464908);(170.779402,0.102094);(171.083337,0.167548);(171.333337,0.236114);(171.91667,0.456024);(173.031603,0.278689);(173.53728,0.099749);(174.000004,0.158031);(174.41667,0.357285);(174.992742,4.31906);(175.833337,0.269862);(176.16667,0.384186);(176.91667,0.121408);(177.16667,0.146914);(178.02799,2.25489);(180.042393,0.139933);(184.889141,0.122459);(185.291917,0.136423);(185.750004,0.098567);(186.000004,0.128342);(186.966182,1.097926);(188.000004,0.19893);(189.006622,1.741096);(190.104728,0.161038);(190.833338,0.892039);(191.083338,0.781495);(192.042115,0.308089);(192.333338,0.224824);(194.166671,0.150643);(195.545343,0.261959);(196.000004,0.416065);(196.942338,0.440144);(198.416671,0.213745);(199.071934,0.289517);(199.333338,0.103725);(200.916671,1.153268);(201.166671,0.791531);(201.500005,0.110861);(201.833338,0.11609);(202.083338,0.267411);(203.158389,19.42873);(204.136401,0.314732);(204.94906,0.112431);(205.250005,0.166667);(206.011738,0.144722);(207.011015,0.162872);(209.073416,0.117365);(215.127552,0.15992);(218.99403,0.739269);(220.071794,0.170766);(227.942345,0.263203)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(56.808725,0.199539);(65.854799,0.206901);(92.947743,0.102219);(97.869182,1.070299);(106.876415,4.944333);(107.921034,0.100278);(108.910441,0.216443);(119.001437,0.116634);(121.014824,0.532297);(122.916669,0.166665);(122.986402,0.166665);(124.916669,0.158309);(133.026854,0.193896);(133.853162,0.58446);(134.962955,0.38912);(135.938861,0.853851);(137.040134,0.140694);(138.861958,0.322475);(145.020318,0.173302);(147.16667,0.180964);(147.898733,2.515461);(149.032824,0.311442);(159.026548,0.227926);(161.071478,0.366315);(161.95139,18.670259);(162.980593,2.489664);(163.99738,0.151527);(164.916406,0.099559);(165.986157,0.99592);(171.884668,0.09921);(173.055797,0.145631);(174.973749,4.438424);(175.984706,0.387991);(177.025141,0.243521);(177.958963,2.110782);(185.072199,0.1711);(186.961889,1.123609);(188.052805,0.116857);(188.962708,1.164223);(190.250004,0.098446);(191.064767,0.773925);(191.750004,0.147445);(192.083338,0.253646);(193.000185,0.213948);(195.967965,0.504438);(197.020483,0.37423);(198.583338,0.15112);(200.97817,1.208434);(202.001366,0.148264);(203.149238,17.27583);(204.013501,0.18348);(205.020916,0.235633);(205.916671,0.118098);(210.041893,0.159505);(219.036322,1.125559)
LC-MS/MS	Not Available	positive	Not Available	View Spectrum	(52.980328,4.600219);(69.740448,4.819277);(74.776497,3.066813);(90.700768,3.833516);(91.828316,5.58598);(97.968048,2.957284);(115.966133,2.628697);(120.05899,3.943045);(124.050056,100.0);(124.08532,4.162103);(124.589111,1.971522);(125.050919,5.914567);(125.863113,4.709748);(137.908081,4.49069);(141.829575,4.819277);(142.066696,4.928806);(149.039429,5.476451);(151.200043,0.766703);(163.062225,6.243154);(180.240265,4.381161);(181.078003,8.543264);(506.292816,3.3954);(1144.712036,2.081051);(1222.808716,4.709748);(1321.610229,4.271632);(1370.644287,3.723987);(1374.973145,5.038335);(1379.050049,4.052574);(1402.013428,4.052574);(1410.223145,3.176342);(1412.002563,4.819277);(1426.864868,5.147864)
LC-MS/MS	Not Available	positive	Not Available	View Spectrum	(50.188461,0.080654);(54.027054,0.084428);(69.471581,0.105921);(89.563644,0.086963);(96.160919,0.087997);(98.9617,0.630159);(98.975586,0.570036);(98.984566,0.111413);(101.130913,0.104473);(102.051323,0.100458);(105.602058,0.080443);(107.085648,0.099705);(111.091949,0.358624);(116.972038,3.777659);(116.985924,0.672058);(121.101273,0.205228);(121.559967,0.106976);(123.080269,0.11119);(124.050575,13.961321);(125.096046,0.141282);(126.633377,0.081538);(129.315994,0.104398);(134.996277,1.22341);(135.116959,0.129949);(135.147705,0.07899);(138.065948,0.134338);(138.102432,0.329915);(139.987701,2.501707);(139.992661,0.172884);(140.001984,0.099311);(142.061005,7.921689);(158.012207,0.470314);(163.11145,0.132203);(163.152176,0.087175);(175.828247,0.09858);(180.059723,0.177735);(181.071869,100.0);(181.107803,0.812994);(181.122009,0.616035);(181.133392,1.074228);(181.144547,3.927567);(181.157944,0.089137);(181.169601,1.157871);(182.009094,1.539408);(182.068497,0.102367);(182.075348,0.908668)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(84.9601,2.93);(116.9796,1.25);(124.0506,16.03);(181.0726,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.03804,26.13);(94.03621,6.53);(96.057,26.13);(110.074,13.06);(124.0523,100.0);(126.04535,5.6);(149.04631,6.53);(163.06622,13.06);(181.07138,37.48)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.0336,10.43);(55.029,12.29);(67.0289,7.18);(69.0449,9.91);(72.9866,1.56);(75.0021,1.38);(84.9594,6.29);(96.056,6.23);(124.0504,100.0);(181.0718,23.08)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(40.0161,2.01);(40.9699,4.04);(42.0331,100.0);(43.981,2.2);(44.9905,4.84);(52.0159,1.9);(53.0131,3.09);(54.0346,7.88);(55.0295,42.11);(56.0123,2.05);(58.0279,1.4);(60.9873,1.34);(67.0286,90.38);(69.0451,69.33);(70.0286,5.17);(72.9861,11.79);(75.0026,2.26);(81.0429,3.51);(84.9595,7.27);(88.985,1.37);(96.0555,11.63);(124.0508,17.76)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.04453,99.9);(45.04439,4.8);(55.04127,95.4);(58.07776,4.8);(67.0418,60.8);(69.05789,100.0);(70.0409,4.4);(79.04277,2.3);(83.03675,2.8);(96.06986,19.6);(97.05431,2.8);(104.9724,4.1);(124.06649,36.9);(134.03594,1.8)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.04395,3.9);(55.04109,8.4);(67.04193,1.3);(69.05781,5.8);(96.07021,5.4);(124.06553,100.0);(163.07848,1.4)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(116.97204,3.78);(124.05058,13.96);(134.99628,1.22);(139.9877,2.5);(142.061,7.92);(181.07187,100.0);(182.00909,1.54)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(53.02508,2.8);(54.04564,2.0);(55.04188,5.4);(60.999,2.5);(67.04111,1.4);(69.05837,3.4);(73.00093,1.3);(96.07176,1.3);(116.99194,2.8);(124.06595,100.0);(149.00176,2.9)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(124.05099,24.9);(181.07164,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.03644,2.7);(55.03145,2.5);(67.03088,2.5);(69.04719,5.0);(96.05634,2.6);(124.05078,100.0);(181.07219,19.1)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.99794,16.7);(107.01113,2.8);(108.02109,4.0);(122.03571,100.0);(123.04278,1.1);(135.02805,1.3);(164.03315,9.2);(179.05661,7.3)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.01618,1.7);(41.99741,68.3);(67.02932,8.5);(68.0117,11.9);(79.01848,27.7);(92.02604,5.7);(107.01185,41.5);(108.0204,100.0);(108.72204,2.9);(121.30279,1.3);(122.03675,18.8);(135.00541,11.0);(164.05227,4.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(55.01739,1.52);(57.03312,1.2);(58.0284,3.49);(59.01239,26.92);(69.00798,1.18);(71.01238,42.19);(73.02803,10.24);(82.03962,1.1);(83.01239,5.01);(85.02806,9.4);(89.02299,36.37);(96.05534,1.14);(97.02813,3.01);(101.02304,100.0);(113.02311,7.45);(115.03875,2.49);(119.03371,10.93);(121.04926,1.02);(122.03475,23.94);(123.03851,3.67);(131.03378,4.01);(137.03442,1.01);(140.04552,1.07);(149.04451,2.0);(161.04459,1.63);(163.06035,17.3);(164.03308,20.94);(165.03723,3.82);(166.02486,2.16);(179.05675,96.49);(180.0605,25.34);(181.07114,81.33)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.03577,78.5);(43.03146,1.5);(44.05237,2.1);(45.04314,2.8);(52.01953,1.1);(54.03558,4.4);(55.0307,91.7);(56.01469,2.3);(67.03075,77.0);(68.01525,1.3);(69.04623,100.0);(70.03632,2.4);(79.03733,2.5);(94.05092,1.6);(96.0556,17.8);(109.02634,1.3);(123.05794,1.4);(124.05139,46.3);(142.05757,2.1);(150.03213,1.6)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(58.02839,2.42);(96.05535,2.63);(122.03476,25.22);(164.0331,18.06);(166.02492,1.52);(179.05679,100.0);(180.06052,3.7)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.99753,3.8);(122.03621,82.9);(164.03442,17.9);(179.05755,100.0)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(15.02292652,0.6015652443);(136.0505382,1.404226723);(138.0661883,14.56063042);(154.0611029,1.453809412);(163.0614373,2.117066887);(181.0720019,76.25095516)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(96.05562361,8.612714728);(122.0348882,8.043195884);(124.0505382,36.8922208);(126.0661883,3.148353424);(140.0454529,3.059368282);(181.0720019,21.0836579)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(15.02292652,1.322076709);(40.01817548,2.835335155);(42.03382555,8.96013593);(44.04947561,2.987690167);(53.01342445,5.117525357);(55.02907452,2.95426442);(57.04472458,1.816460104);(68.0130901,2.068942836);(69.04472458,6.883887115);(70.02874017,2.579370664);(81.04472458,3.951548811);(95.02398914,3.326560443);(96.05562361,16.09273772);(97.0396392,3.268109924);(108.0556236,3.136918636);(110.0348882,2.561920457);(122.0348882,7.101247537);(124.0505382,2.302505534);(126.0661883,1.596193386)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(56.01418726,10.79093612);(122.0359853,1.349662058);(136.0516354,20.72486953);(151.0625344,1.290526755);(152.04655,0.612192702);(179.057449,63.36861413)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(41.9985372,7.792483539);(56.01418726,9.893219221);(122.0359853,4.602703058);(136.0516354,9.019354725);(152.04655,5.699973202);(179.057449,49.23635773)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.9985372,9.592791294);(55.03017168,10.00778972);(56.01418726,4.799380944);(80.02542064,9.246049123);(81.04582174,3.314923935);(82.04107071,5.627644878);(95.0250863,2.91623027);(96.05672077,15.444862);(122.0359853,11.38033184);(124.0516354,4.682508587);(151.0625344,4.873780391)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(179.05745,100.0);(179.05745,100.0);(179.05745,100.0);(179.05745,100.0);(179.05745,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(122.03599,16.9);(122.03599,16.9);(122.03599,16.9);(122.03599,16.9);(122.03599,16.9);(122.03599,16.9);(122.03599,16.9);(122.03599,16.9);(124.05164,8.1);(124.05164,8.1);(124.05164,8.1);(124.05164,8.1);(124.05164,8.1);(124.05164,8.1);(124.05164,8.1);(124.05164,8.1);(124.05164,8.1);(124.05164,8.1);(124.05164,8.1);(124.05164,8.1);(179.05745,100.0);(179.05745,100.0);(179.05745,100.0);(179.05745,100.0);(179.05745,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.99854,80.09);(53.01452,19.28);(56.01419,75.23);(65.99854,66.03);(65.99854,66.03);(68.01419,59.77);(68.01419,59.77);(68.01419,59.77);(70.02984,26.63);(70.02984,26.63);(70.02984,26.63);(93.00944,22.17);(93.00944,22.17);(93.00944,22.17);(95.02509,85.21);(95.02509,85.21);(95.02509,85.21);(95.02509,85.21);(95.02509,85.21);(95.02509,85.21);(95.02509,85.21);(96.05672,29.61);(122.03599,100.0);(122.03599,100.0);(122.03599,100.0);(122.03599,100.0);(122.03599,100.0);(122.03599,100.0);(122.03599,100.0);(122.03599,100.0);(124.05164,32.3);(124.05164,32.3);(124.05164,32.3);(124.05164,32.3);(124.05164,32.3);(124.05164,32.3);(124.05164,32.3);(124.05164,32.3);(124.05164,32.3);(124.05164,32.3);(124.05164,32.3);(124.05164,32.3)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(181.072,100.0);(181.072,100.0);(181.072,100.0);(181.072,100.0);(181.072,100.0);(181.072,100.0);(181.072,100.0);(181.072,100.0);(181.072,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(81.04472,13.25);(96.05562,21.13);(96.05562,21.13);(96.05562,21.13);(96.05562,21.13);(96.05562,21.13);(108.05562,6.76);(108.05562,6.76);(122.03489,9.96);(122.03489,9.96);(122.03489,9.96);(122.03489,9.96);(122.03489,9.96);(122.03489,9.96);(124.05054,26.52);(124.05054,26.52);(124.05054,26.52);(124.05054,26.52);(124.05054,26.52);(124.05054,26.52);(124.05054,26.52);(124.05054,26.52);(124.05054,26.52);(124.05054,26.52);(181.072,100.0);(181.072,100.0);(181.072,100.0);(181.072,100.0);(181.072,100.0);(181.072,100.0);(181.072,100.0);(181.072,100.0);(181.072,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(40.01818,12.99);(42.03383,100.0);(42.03383,100.0);(55.02907,19.69);(69.04472,59.89);(69.04472,59.89);(69.04472,59.89);(81.04472,20.31);(95.02399,23.61);(95.02399,23.61);(95.02399,23.61);(96.05562,47.28);(96.05562,47.28);(96.05562,47.28);(96.05562,47.28);(96.05562,47.28);(97.03964,11.84);(97.03964,11.84);(97.03964,11.84);(97.03964,11.84);(97.03964,11.84);(97.03964,11.84);(98.07127,12.73);(109.03964,12.41);(109.03964,12.41);(109.03964,12.41);(110.03489,16.37);(122.03489,17.45);(122.03489,17.45);(122.03489,17.45);(122.03489,17.45);(122.03489,17.45);(122.03489,17.45);(126.06619,17.86);(126.06619,17.86);(126.06619,17.86);(126.06619,17.86);(126.06619,17.86);(126.06619,17.86);(126.06619,17.86)

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
Theobromine	Cocoa	Cocoa and cocoa products	Publications	Show
Cocoa purines	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
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
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
Theophylline	Guarana	Beverages, Non-alcoholic	Publications	Show
Caffeine	Mate	Teas and herbal teas	Publications	Show
Theobromine	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
Theobromine	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
Theobromine	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
Paraxanthine	Paraxanthine	human	urine	unchanged	Not Available	Not Available	Not Available	C₇H₈N₄O₂	180.064725514	Detailed Intervention Studies	Publications
Caffeine	Paraxanthine	human	plasma, urine	host metabolism	5h-8h	2-5µmol/L	1-5%	C₇H₈N₄O₂	180.064725514	Detailed Intervention Studies	Publications
Cocoa purines	Paraxanthine	human	plasma	unchanged	3h-5h	5-20µmol/L	Not Available	C₇H₈N₄O₂	180.064725514		Publications
Coffee purines	Paraxanthine	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₇H₈N₄O₂	180.064725514	Detailed Intervention Studies

Inter-Individual Variations in Metabolism

Food Phytochemical	Metabolite	Effect	Value
Paraxanthine	Paraxanthine	Bmi	Effect, clusters	Publications
Paraxanthine	Paraxanthine	Bmi	Effect, clusters	Publications
Caffeine	Paraxanthine	Age	No effect	Publications
Theophylline	Paraxanthine	Age	No effect	Publications
Theophylline	Paraxanthine	Bmi	Effect, clusters	Publications
Cocoa purines	Paraxanthine	Age	No effect	Publications

Back

Showing entry for Paraxanthine