PhytoHub: Showing entry for 3-methylhistidine

3-methylhistidine

Identification

PhytoHub ID

PHUB002342

Name

3-methylhistidine

Systematic Name

(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid

Synonyms

(S)-2-Amino-3-(1-methyl-1H-imidazol-5-yl)propanoic acid
3-Methyl-L-histidine
H-His(3-Me)-OH
L-3-Methylhistidine

CAS Number

368-16-1

Average Mass

169.184

Monoisotopic Mass

169.085126606

Chemical Formula

C₇H₁₁N₃O₂

IUPAC Name

(2S)-2-amino-3-(1-methyl-1H-imidazol-5-yl)propanoic acid

InChI Key

JDHILDINMRGULE-LURJTMIESA-N

InChI Identifier

InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1

SMILES

[H][C@](N)(CC1=CN=CN1C)C(O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 6.93e+00 g/l
LogS (ALOGPS): -1.39
LogP (ALOGPS): -2.89
Hydrogen Acceptors: 4
Hydrogen Donors: 2
Rotatable Bond Count: 3
Polar Surface Area: 81.14
Refractivity: 42.9557
Polarizability: 16.68724631038983
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): 9.406155138702497
pKa (strongest acidic): 1.9164297170788513
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

PubChem: 64969

Taxonomy as Metabolite

Family: N-containing compound metabolites
Class: Amino acid metabolites
Sub-class: Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
L-Histidine	N-containing compounds	Amino acids	Not Available	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Carboxylic acids and derivatives
Super-class: Organic acids and derivatives
Sub-class: Amino acids, peptides, and analogues
Direct Parent Name: Histidine and derivatives
Alternative Parent Names: ["Amino acids", "Aralkylamines", "Azacyclic compounds", "Carbonyl compounds", "Carboxylic acids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Imidazolyl carboxylic acids and derivatives", "L-alpha-amino acids", "Monoalkylamines", "Monocarboxylic acids and derivatives", "N-substituted imidazoles", "Organic oxides", "Organopnictogen compounds"]
External Descriptor Annotations: ["L-histidine derivative", "non-proteinogenic L-alpha-amino acid"]
Substituent Names: ["Alpha-amino acid", "Amine", "Amino acid", "Aralkylamine", "Aromatic heteromonocyclic compound", "Azacycle", "Azole", "Carbonyl group", "Carboxylic acid", "Heteroaromatic compound", "Histidine or derivatives", "Hydrocarbon derivative", "Imidazole", "Imidazolyl carboxylic acid derivative", "L-alpha-amino acid", "Monocarboxylic acid or derivatives", "N-substituted imidazole", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Primary aliphatic amine", "Primary amine"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(26.00252462,1.589640557);(28.01817382,5.307175633);(30.03382302,3.912124037);(40.01817382,1.066363746);(42.03382302,3.121162202);(43.98927962,1.219511488);(44.99710422,6.623425852);(54.03382302,1.825534526);(68.04947222,2.977638138);(74.02365122,3.912075512);(81.04472082,3.282801568);(83.06037002,1.935286613);(94.05254542,4.178186951);(95.06037002,7.132776784);(96.06819462,3.984816288);(97.07601922,6.794204196);(98.08384382,1.151942272);(108.0556186,2.27125084);(122.0712678,2.105335272);(123.0790924,4.960393409);(124.086917,10.28481613);(125.0947416,2.715988882);(127.0501982,1.639973878);(141.0658474,1.959412455);(142.073672,1.23504879);(151.0740065,1.386172559);(152.0818311,2.739986541);(153.0658474,1.498201101);(154.061096,1.675946933);(168.0767452,2.480716596);(169.0845698,3.032090253)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(28.01817382,2.544521838);(30.03382302,1.75620146);(42.03382302,1.6316245);(54.03382302,1.25397065);(59.03115062,0.8994567335);(68.04947222,1.746090946);(71.03115062,0.8826449744);(73.01041552,0.8385993653);(73.04679982,6.66785502);(75.02606472,3.294855797);(81.04472082,2.085979466);(83.06037002,1.834951312);(89.04171392,3.99087888);(90.04953852,1.329732718);(91.05736312,1.554750035);(93.04472082,0.8883138327);(94.05254542,1.149740248);(95.06037002,3.614289114);(96.06819462,0.9621842251);(97.07601922,3.563301805);(117.036628,3.207132903);(122.0712678,1.549827132);(123.0790924,1.169394778);(124.086917,8.422701875);(146.063175,1.077699068);(152.0818311,2.244685294);(168.0767452,1.11306736);(169.0845698,1.071352698);(199.089722,1.02661014);(225.1053712,0.8700572004);(226.1006198,2.869770636)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(26.00252462,0.8894589185);(28.01817382,3.198367336);(30.03382302,2.334681672);(42.03382302,1.944477598);(43.98927962,0.9468592748);(44.99710422,5.138847627);(54.03382302,0.7779309607);(56.01308792,0.8450183088);(68.04947222,0.8523555285);(74.02365122,2.484667378);(81.04472082,2.577510778);(83.06037002,1.502915874);(94.05254542,2.846395826);(95.06037002,11.47988332);(96.06819462,2.531429696);(97.07601922,4.063509736);(107.06037,1.149857665);(108.0556186,1.439903918);(122.0712678,2.345916233);(123.0790924,3.779031213);(124.086917,7.819650786);(125.0947416,1.791081129);(127.0501982,0.8947372527);(141.0658474,1.082108154);(151.0740065,1.37658126);(152.0580228,0.8809970252);(152.0818311,0.8671795666);(153.0658474,0.7702551861);(154.061096,0.9309846719);(168.0767452,1.500127059);(169.0845698,1.837213199)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(26.00252462,0.8894589185);(28.01817382,3.198367336);(30.03382302,2.334681672);(42.03382302,1.944477598);(43.98927962,0.9468592748);(44.99710422,5.138847627);(54.03382302,0.7779309607);(56.01308792,0.8450183088);(68.04947222,0.8523555285);(74.02365122,2.484667378);(81.04472082,2.577510778);(83.06037002,1.502915874);(94.05254542,2.846395826);(95.06037002,11.47988332);(96.06819462,2.531429696);(97.07601922,4.063509736);(107.06037,1.149857665);(108.0556186,1.439903918);(122.0712678,2.345916233);(123.0790924,3.779031213);(124.086917,7.819650786);(125.0947416,1.791081129);(127.0501982,0.8947372527);(141.0658474,1.082108154);(151.0740065,1.37658126);(152.0580228,0.8809970252);(152.0818311,0.8671795666);(153.0658474,0.7702551861);(154.061096,0.9309846719);(168.0767452,1.500127059);(169.0845698,1.837213199)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(28.01817382,1.953596047);(44.99710422,4.157623013);(59.03115062,1.230992855);(71.03115062,3.013998878);(73.04679982,16.55910996);(74.04204842,0.9681023929);(74.04796012,1.416900717);(74.05462442,1.171534084);(75.06244902,2.151688013);(81.04472082,1.262870184);(88.05769762,1.411531768);(94.05254542,1.196580962);(95.06037002,2.208717344);(96.06819462,1.495630261);(124.086917,0.8916167786);(146.063175,0.8367895636);(153.0658474,0.9273566566);(168.0767452,1.294022681);(169.115543,1.291783518);(180.0951424,2.196911475);(182.1107916,1.655845366);(194.1107916,1.33077525);(195.1186162,1.57418866);(196.1264408,3.967913065);(197.1342654,1.117182507);(199.089722,1.087300566);(214.1131958,0.9821165797);(224.1213549,1.61013195);(226.1006198,3.081577967);(240.116269,1.033278054);(241.1240936,0.9080821548)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(28.01817382,1.796488998);(30.03382302,1.445025312);(42.03382302,1.197284978);(57.06987282,1.766228263);(59.03115062,1.672228222);(68.04947222,1.183345324);(73.01041552,1.374765752);(75.02606472,6.378831942);(77.04171392,1.99000102);(81.04472082,1.527999658);(83.06037002,1.127136139);(95.06037002,2.384513316);(97.07601922,2.362414542);(103.0209788,1.170277633);(115.0937474,1.832181001);(117.0730123,1.456656618);(122.0712678,0.9816258726);(124.086917,5.09513109);(131.0886615,4.144335705);(132.0475258,1.203535497);(152.0818311,2.345279141);(159.0835756,1.916083016);(168.0767452,1.089333116);(169.0845698,1.356903465);(170.0923944,0.8908184514);(199.089722,1.167093857);(225.0927952,1.137953938);(226.1006198,3.540852104);(227.1084444,1.439158117);(228.116269,0.8835465069);(268.1475674,1.462841483)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(28.01817382,1.423902675);(44.99710422,5.299816402);(47.01275342,1.226365578);(55.05422362,1.52466973);(57.01550142,0.8664179211);(57.06987282,3.296870082);(59.03115062,3.330494757);(59.08552202,0.769345575);(74.04204842,1.941924538);(81.04472082,1.021310554);(94.05254542,0.7703215272);(95.06037002,1.464170847);(96.06819462,0.9628401453);(115.0937474,1.454320701);(124.086917,1.579543865);(152.0580228,1.005165016);(153.0658474,1.197206023);(169.0845698,0.7916588748);(170.0923944,0.7474380578);(180.0951424,5.730155626);(181.0968324,0.8785207172);(182.1107916,6.648282496);(183.1124905,1.021278428);(199.089722,1.226919471);(208.0900565,0.9842127222);(226.1006198,4.177200472);(227.1084444,1.137563672);(228.116269,0.9854085551);(238.1733884,1.951617213);(267.1397428,0.7732702529);(268.1475674,2.485924806)
LC-MS/MS	Quattro_QQQ	Positive	low	View Spectrum	(96.116,39.271);(97.319,7.085);(109.046,49.393);(125.887,30.364);(152.926,3.087);(169.933,100.0)
LC-MS/MS	Quattro_QQQ	Positive	med	View Spectrum	(41.372,4.116);(55.105,6.099);(56.315,4.192);(67.971,18.474);(80.962,7.43);(82.906,12.048);(95.843,100.0);(97.373,3.263);(109.014,28.112);(124.95,5.07);(169.824,5.346)
LC-MS/MS	Quattro_QQQ	Positive	high	View Spectrum	(42.098,19.271);(54.222,12.326);(55.323,12.5);(56.369,3.168);(68.01,42.361);(81.024,17.882);(82.953,4.601);(95.093,100.0);(96.374,25.0);(108.999,3.689)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(78.1,0.003003003);(79.7,0.001001001);(83.4,0.001001001);(84.6,0.001001001);(91.1,0.001001001);(93.2,0.001001001);(95.1,0.001001001);(96.2,0.004004004);(97.2,0.001001001);(107.3,0.001001001);(108.8,0.009009009);(110.0,0.001001001);(110.8,0.001001001);(121.2,0.005005005);(124.2,0.001001001);(125.2,0.001001001);(126.2,0.007007007);(134.9,0.001001001);(138.0,0.005005005);(153.2,0.02002002);(155.8,0.001001001);(170.1,1.0)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(40.2,0.001001001);(56.9,0.001001001);(68.0,0.007007007);(69.1,0.002002002);(69.8,0.001001001);(70.2,0.001001001);(73.2,0.001001001);(78.7,0.001001001);(80.0,0.002002002);(80.8,0.001001001);(81.2,0.001001001);(82.3,0.004004004);(83.3,0.044044044);(85.2,0.021021021);(88.9,0.001001001);(90.8,0.003003003);(92.2,0.001001001);(93.0,0.005005005);(94.9,0.027027027);(96.0,0.7967967968);(97.0,0.2112112112);(99.4,0.001001001);(107.0,0.012012012);(109.3,0.952952953);(109.8,0.001001001);(110.5,0.001001001);(120.8,0.004004004);(124.3,0.003003003);(125.1,0.0680680681);(126.2,0.3073073073);(134.0,0.001001001);(135.3,0.005005005);(139.1,0.001001001);(141.0,0.002002002);(152.0,0.005005005);(153.2,0.0620620621);(170.3,1.0)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(41.0,0.001001001);(42.2,0.001001001);(43.8,0.001001001);(44.4,0.001001001);(55.3,0.002002002);(56.0,0.008008008);(57.7,0.001001001);(65.2,0.002002002);(67.0,0.005005005);(68.0,0.036036036);(68.8,0.002002002);(70.0,0.003003003);(72.0,0.001001001);(74.3,0.001001001);(76.6,0.001001001);(79.1,0.001001001);(79.9,0.004004004);(81.0,0.015015015);(82.0,0.013013013);(83.1,0.0590590591);(85.1,0.005005005);(91.0,0.002002002);(93.2,0.006006006);(95.1,0.1941941942);(96.0,1.0);(97.2,0.1351351351);(105.8,0.001001001);(107.3,0.011011011);(109.2,0.3163163163);(111.3,0.002002002);(112.0,0.001001001);(123.2,0.001001001);(123.9,0.001001001);(125.0,0.029029029);(126.1,0.015015015);(133.9,0.001001001);(134.8,0.005005005);(141.2,0.002002002);(152.6,0.001001001);(153.0,0.01001001);(170.0,0.013013013)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(40.7,0.006006006);(42.1,0.008008008);(43.3,0.001001001);(44.1,0.002002002);(54.1,0.015015015);(55.2,0.033033033);(56.2,0.019019019);(58.8,0.001001001);(65.3,0.004004004);(65.8,0.003003003);(67.3,0.033033033);(67.9,0.1871871872);(69.3,0.008008008);(69.9,0.012012012);(71.8,0.001001001);(74.2,0.001001001);(77.3,0.003003003);(78.8,0.003003003);(79.8,0.01001001);(81.0,0.1141141141);(82.4,0.02002002);(83.2,0.0650650651);(91.1,0.003003003);(91.8,0.002002002);(93.0,0.008008008);(95.0,1.0);(96.0,0.9139139139);(97.0,0.0940940941);(105.1,0.001001001);(107.0,0.021021021);(109.2,0.1021021021);(111.3,0.001001001);(112.1,0.001001001);(124.1,0.003003003);(124.9,0.016016016);(135.2,0.003003003);(141.1,0.002002002)
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Positive	Not Available	View Spectrum	(38.8,0.001001001);(41.3,0.012012012);(42.1,0.022022022);(44.0,0.003003003);(54.0,0.0570570571);(55.3,0.046046046);(56.2,0.018018018);(64.9,0.006006006);(67.2,0.033033033);(68.0,0.3633633634);(69.1,0.009009009);(69.9,0.01001001);(77.0,0.008008008);(78.9,0.004004004);(80.1,0.012012012);(81.2,0.1631631632);(82.1,0.012012012);(82.9,0.038038038);(91.2,0.003003003);(93.1,0.005005005);(95.1,1.0);(96.0,0.2642642643);(97.3,0.033033033);(107.3,0.011011011);(109.2,0.013013013)
LC-MS/MS	LC-ESI-QTOF (UPLC Q-Tof Premier, Waters)	Positive	Not Available	View Spectrum	(95.0625,0.3373373373);(96.0697,1.0);(97.0779,0.2052052052);(109.0779,0.5685685686);(126.1051,0.2132132132);(170.0929,0.7407407407)
LC-MS/MS	LC-ESI-QTOF (UPLC Q-Tof Premier, Waters)	Negative	Not Available	View Spectrum	(72.0102,0.1011011011);(107.0621,0.0500500501);(151.0513,0.4124124124);(168.0773,1.0)
LC-MS/MS	LC-ESI-IT	negative	Not Available	View Spectrum	(72.2,2.2);(95.2,0.4);(107.2,0.9);(117.2,0.1);(122.2,0.2);(123.2,0.2);(125.2,0.2);(135.1,0.1);(139.2,0.4);(149.1,0.3);(150.2,8.9);(151.1,100.0);(152.1,6.3);(168.1,3.2);(169.2,0.4)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(72.0102,10.097209);(107.0621,5.032926);(151.0513,41.235497);(168.0773,100.0)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(78.1,0.273663);(79.7,0.020085);(83.4,0.035149);(84.6,0.007532);(91.1,0.027617);(93.2,0.017575);(95.1,0.070299);(96.2,0.399197);(97.2,0.085363);(107.3,0.057745);(108.8,0.868692);(110.0,0.017575);(110.8,0.012553);(121.2,0.517198);(124.2,0.017575);(125.2,0.067788);(126.2,0.67537);(134.9,0.085363);(138.0,0.456942);(153.2,1.988451);(155.8,0.005021);(170.1,100.0)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(40.2,0.058789);(56.9,0.035273);(68.0,0.681952);(69.1,0.164609);(69.8,0.094062);(70.2,0.070547);(73.2,0.141093);(78.7,0.058789);(80.0,0.223398);(80.8,0.117578);(81.2,0.129336);(82.3,0.411523);(83.3,4.420929);(85.2,2.12816);(88.9,0.023516);(90.8,0.293945);(92.2,0.094062);(93.0,0.470312);(94.9,2.65726);(96.0,79.670782);(97.0,21.081717);(99.4,0.058789);(107.0,1.175779);(109.3,95.273369);(109.8,0.035273);(110.5,0.117578);(120.8,0.446796);(124.3,0.282187);(125.1,6.784245);(126.2,30.711346);(134.0,0.070547);(135.3,0.470312);(139.1,0.047031);(141.0,0.235156);(152.0,0.458554);(153.2,6.219871);(170.3,100.0)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(41.0,0.14988);(42.2,0.059952);(43.8,0.127398);(44.4,0.014988);(55.3,0.22482);(56.0,0.831835);(57.7,0.059952);(65.2,0.18735);(67.0,0.464628);(68.0,3.619604);(68.8,0.22482);(70.0,0.307254);(72.0,0.044964);(74.3,0.052458);(76.6,0.044964);(79.1,0.119904);(79.9,0.44964);(81.0,1.483813);(82.0,1.318945);(83.1,5.860312);(85.1,0.457134);(91.0,0.179856);(93.2,0.554556);(95.1,19.401978);(96.0,100.0);(97.2,13.511691);(105.8,0.022482);(107.3,1.064149);(109.2,31.654676);(111.3,0.179856);(112.0,0.03747);(123.2,0.14988);(123.9,0.134892);(125.0,2.90018);(126.1,1.461331);(133.9,0.052458);(134.8,0.532074);(141.2,0.179856);(152.6,0.104916);(153.0,1.041667);(170.0,1.296463)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(40.7,0.627578);(42.1,0.753093);(43.3,0.125516);(44.1,0.197239);(54.1,1.452394);(55.2,3.299265);(56.2,1.918594);(58.8,0.053792);(65.3,0.44827);(65.8,0.286893);(67.3,3.281334);(67.9,18.701811);(69.3,0.771024);(69.9,1.201363);(71.8,0.125516);(74.2,0.089654);(77.3,0.304823);(78.8,0.286893);(79.8,0.986193);(81.0,11.439842);(82.4,2.008248);(83.2,6.526807);(91.1,0.286893);(91.8,0.197239);(93.0,0.842747);(95.0,100.0);(96.0,91.375291);(97.0,9.413663);(105.1,0.053792);(107.0,2.079971);(109.2,10.25641);(111.3,0.125516);(112.1,0.035862);(124.1,0.286893);(124.9,1.559978);(135.2,0.251031);(141.1,0.179308)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(38.8,0.114286);(41.3,1.219048);(42.1,2.247619);(44.0,0.266667);(54.0,5.714286);(55.3,4.609524);(56.2,1.790476);(64.9,0.571429);(67.2,3.314286);(68.0,36.304762);(69.1,0.87619);(69.9,0.952381);(77.0,0.838095);(78.9,0.380952);(80.1,1.180952);(81.2,16.342857);(82.1,1.180952);(82.9,3.809524);(91.2,0.342857);(93.1,0.495238);(95.1,100.0);(96.0,26.438095);(97.3,3.314286);(107.3,1.142857);(109.2,1.257143)
LC-MS/MS	LC-ESI-QTOF	positive	Not Available	View Spectrum	(95.0625,33.762215);(96.0697,100.0);(97.0779,20.480456);(109.0779,56.881107);(126.1051,21.351792);(170.0929,74.104235)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(56.04964,9.1);(68.04916,8.2);(81.04448,3.4);(82.06443,2.2);(83.05994,38.8);(95.06008,1.4);(96.0677,19.9);(97.07562,8.0);(107.06075,3.1);(109.07568,15.0);(124.08667,100.0);(125.07033,1.9)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(41.03844,7.6);(42.03345,6.3);(53.03842,2.5);(54.03374,8.8);(55.04127,2.8);(56.0493,63.8);(66.03392,4.8);(67.04145,8.8);(68.04892,11.2);(69.04425,2.9);(80.04944,2.1);(81.04444,100.0);(82.05255,13.0);(83.06029,19.8);(93.0451,1.9);(95.06037,6.1);(96.06808,24.7);(97.07541,7.6);(108.05464,1.3);(109.06396,2.8);(124.08542,2.9)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(83.05983,3.4);(96.06717,2.3);(97.07717,2.0);(109.07594,11.5);(124.08664,100.0);(125.07133,1.9);(170.09169,42.7)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(42.03315,14.12);(56.04924,84.35);(68.04919,21.9);(81.04424,55.95);(82.05154,13.26);(83.06007,100.0);(96.06963,76.16);(97.07569,35.64);(109.07612,14.43);(124.08702,56.69);(125.08985,4.66)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(109.07612,1.55);(124.08702,17.7);(125.08985,1.36);(170.09311,100.0);(171.09686,7.64);(192.0746,3.85)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(71.86138,4.32);(83.01245,36.86);(84.01572,5.66);(88.23458,1.05);(107.06004,1.44);(123.04384,8.98);(124.04723,1.34);(125.09612,20.68);(151.05035,23.02);(153.00577,28.04);(167.03493,4.94);(168.0771,100.0);(169.12254,10.57)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(72.00762,5.45);(83.01243,7.21);(84.01572,1.14);(107.06001,2.01);(123.04406,1.77);(125.09605,3.93);(150.06674,1.25);(151.05032,25.52);(153.00578,6.3);(168.07703,100.0);(169.08098,3.5)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(83.06007,6.68);(96.06963,1.48);(97.07569,2.85);(109.07612,11.73);(124.08702,100.0);(125.08985,6.92);(170.09311,27.46);(171.09686,2.77);(192.0746,1.48)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(33.61309,5.6);(66.4404,9.1);(72.01107,54.2);(107.06255,100.0);(151.05192,37.9);(166.05792,23.6)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(72.00761,4.81);(83.01237,2.24);(107.06013,1.71);(125.09576,1.3);(150.06616,1.25);(151.05026,24.73);(153.00562,1.62);(168.07703,100.0);(169.08041,3.84)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(41.0378,13.7);(42.03312,100.0);(44.04928,9.3);(53.03801,2.1);(54.03333,4.1);(55.05358,8.9);(56.04923,36.5);(57.06949,6.8);(65.03797,2.5);(66.03389,5.2);(68.04924,7.9);(69.04502,2.3);(70.06537,2.5);(72.08047,6.9);(80.04929,2.3);(81.04457,21.4);(82.05374,5.0);(83.06018,43.8);(93.06922,5.2);(95.06018,4.8);(96.06825,30.5);(97.07601,12.9);(108.05218,2.7);(121.01052,6.8);(124.08679,23.2)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(56.04922,7.5);(80.04936,6.0);(83.06025,7.6);(84.02687,1.4);(98.0722,2.3);(100.07602,1.4);(109.07606,14.6);(124.08694,100.0);(125.08985,7.8);(170.09268,32.7);(171.09616,4.5)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(72.00941,16.5);(107.06183,5.1);(150.06767,2.3);(151.05122,32.3);(168.07739,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(83.06091,1.16);(96.06848,1.48);(97.07638,1.45);(109.07623,14.68);(124.08703,100.0);(125.07092,1.29);(170.09224,39.66)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(74.06664,3.5);(83.01399,2.2);(118.08659,1.5);(124.08694,22.6);(170.09271,100.0);(171.09691,9.0);(192.07428,5.4)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(121.05835,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(41.0376,1.78);(42.0331,2.48);(44.0483,1.68);(54.0337,1.49);(56.0487,22.92);(66.031,1.72);(67.0402,2.42);(68.0492,6.99);(69.0571,1.62);(81.0448,14.37);(82.0632,1.32);(83.0604,43.71);(93.0436,4.09);(95.0594,4.38);(96.0683,23.89);(97.0756,11.43);(107.0612,2.12);(109.0761,19.39);(124.0866,100.0);(125.0691,2.14);(170.0913,1.62)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.99677,2.5);(72.00877,1.6);(122.07237,4.5);(150.06549,5.6);(151.04917,13.0);(168.07652,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(53.84637,3.6);(72.00645,100.0);(106.57063,3.4);(108.02236,5.7);(109.40209,1.4);(128.49872,5.0);(134.46008,3.9);(151.05009,26.4);(168.07496,20.8)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(56.04927,3.77);(67.04251,1.26);(81.0433,3.77);(83.05814,11.11);(93.05614,2.52);(95.05958,59.96);(96.07068,100.0);(97.0733,10.06);(107.05444,2.52);(109.07349,60.17);(118.56378,1.05);(124.08501,15.3);(125.06398,3.77);(126.09723,8.81);(153.06493,2.52);(170.09348,8.81)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(81.0448,1.05);(83.0594,2.88);(96.0677,1.75);(97.0769,1.34);(109.0761,13.22);(124.0866,100.0);(126.1028,1.36);(153.065,1.36);(170.092,66.22)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(63.80648,4.5);(65.02691,100.0);(84.83867,21.4);(120.45234,19.5);(156.11589,7.2)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.0221,9.67);(41.0376,8.32);(42.0335,15.65);(43.0415,1.66);(44.0488,1.73);(53.0379,4.17);(54.0334,12.54);(55.0535,1.7);(56.0491,59.38);(66.0332,2.86);(67.0414,6.43);(68.0499,10.47);(69.0449,4.86);(70.0651,4.46);(80.0494,2.62);(81.0453,100.0);(82.0523,8.28);(83.0599,17.9);(94.0485,1.11);(95.0601,5.94);(96.0685,26.44);(97.0745,3.38);(107.0619,5.36);(109.0623,1.68);(124.0865,5.59)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(28.01872406,0.1251230147);(30.03437413,0.0454280453);(56.01363868,0.0537355208);(68.05002419,0.2553432891);(72.0085533,0.051993127);(74.02420337,0.9016727789);(81.04527316,0.0649185357);(93.04527316,0.0769077734);(95.06092322,0.6423759909);(97.07657329,0.3507730177);(107.0609232,4.011958667);(108.0561722,0.0777422179);(109.0765733,0.4142751273);(112.0398534,0.1843044174);(114.0555035,0.0854680188);(122.0718223,1.837633762);(123.0558378,0.0518489155);(124.0398534,0.1014788447);(124.0874723,38.01872338);(125.0351024,0.1104656297);(125.0714879,0.0934017179);(126.1031224,2.184652928);(127.0507525,0.1444920002);(135.0558378,4.253507631);(139.0507525,0.4071167018);(141.0664025,0.8512995507);(143.0820526,0.3056102196);(152.0823869,6.057326493);(153.0664025,8.964360375);(154.0616515,0.1047640852);(170.0929516,29.17129823)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(28.01872406,0.2956105774);(42.03437413,0.1728830237);(52.01872406,0.2552242251);(54.03437413,0.3751346262);(56.01363868,0.1551729053);(66.03437413,0.2584552626);(68.05002419,0.5058190264);(70.06567426,0.253035477);(74.02420337,0.6481851374);(79.0296231,0.352302808);(81.04527316,4.291176864);(83.06092322,0.4840549593);(95.06092322,0.2185955333);(97.07657329,3.873833879);(107.0609232,22.13476693);(108.0561722,0.8521691076);(109.0401878,0.1470836225);(109.0765733,1.106504196);(110.0242034,0.3434056697);(110.0718223,0.4829490122);(112.0398534,0.1492519233);(122.0718223,1.391580145);(124.0874723,47.11843525);(125.0351024,0.1285093974);(126.1031224,1.432650624);(127.0507525,1.160705798);(135.0558378,1.774590673);(143.0820526,0.3979412758);(152.0823869,2.890159122);(153.0664025,2.173402987);(170.0929516,4.17640996)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(28.01872406,3.301716624);(41.03912516,1.04796768);(42.03437413,3.546257833);(44.05002419,1.102554401);(46.06567426,0.6676976723);(52.01872406,0.9840740051);(54.03437413,5.079189449);(66.03437413,2.10327518);(68.05002419,11.03995288);(70.06567426,3.313151348);(74.02420337,0.9571414806);(79.0296231,1.082824429);(81.04527316,7.159774686);(83.06092322,1.557801802);(88.03985343,0.5233491784);(93.04527316,2.169074476);(95.06092322,15.17557558);(97.07657329,10.92699648);(100.0398534,1.093942645);(107.0609232,6.072630168);(108.0561722,2.566337861);(109.0765733,0.9509344909);(110.0718223,2.149635418);(112.0398534,2.015675737);(114.0555035,1.152273166);(122.0718223,1.95463961);(124.0874723,6.596633301);(125.0714879,0.9495052349);(126.1031224,0.9802936084);(141.0664025,1.093613879);(143.0820526,0.6855097026)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.1590410441);(26.003074,0.1951589611);(28.01872406,0.5421641563);(30.03437413,0.0497157331);(44.05002419,0.0405715793);(44.99765427,0.1377679744);(53.01397303,0.0605409798);(53.99798862,0.0540807578);(55.0296231,0.5528410803);(57.04527316,0.6144968575);(69.99290324,0.3847228331);(72.0085533,6.605407308);(81.04527316,0.169600506);(86.02420337,0.1398160499);(95.06092322,0.3881255388);(105.0452732,0.1050741886);(107.0609232,1.346002415);(108.0561722,0.2132487249);(112.0398534,0.048063634);(120.0561722,0.0514633568);(122.0718223,1.403504764);(124.0874723,8.05521944);(125.0351024,0.1228938653);(133.0401878,0.0424197621);(135.0194523,0.0491952255);(139.0507525,0.2382589492);(141.0664025,1.402144351);(150.0667369,2.622210356);(151.0507525,5.225608079);(152.0460014,0.4239475639);(168.0773016,68.55669397)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(26.003074,0.6454469746);(28.01872406,0.9044709967);(42.03437413,0.9433429193);(44.99765427,0.5699528733);(55.0296231,0.7305296918);(65.01397303,0.4474598174);(66.03437413,0.7097691013);(69.99290324,0.915866602);(71.06092322,0.4874306357);(72.0085533,11.75873141);(79.0296231,4.059534875);(81.04527316,2.445832677);(95.06092322,9.730863673);(97.07657329,0.4138523009);(105.0452732,0.7845137579);(107.0609232,3.098170676);(108.0561722,3.194570039);(120.0561722,0.4310499531);(122.0718223,2.506587506);(123.0558378,0.9246558029);(124.0398534,0.4937501146);(124.0874723,7.520067105);(125.0351024,0.5293401536);(135.0194523,0.327176157);(137.0351024,0.5990201124);(139.0507525,2.146272167);(141.0664025,3.457666317);(150.0667369,1.801907975);(151.0507525,7.555375313);(152.0460014,3.686023747);(168.0773016,26.18076855)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(26.003074,3.472108535);(28.01872406,3.040767086);(41.01397303,0.888939895);(42.03437413,1.35471682);(44.99765427,4.359476946);(50.003074,0.8634910665);(52.01872406,1.484190868);(53.01397303,2.130720108);(55.0296231,8.001754857);(65.01397303,2.193115806);(68.05002419,1.117236681);(68.99765427,0.8445535895);(69.99290324,0.9876607111);(72.0085533,15.41537418);(79.0296231,10.87916167);(81.04527316,5.155247466);(86.02420337,3.950373613);(95.06092322,7.400863928);(105.0452732,1.379916218);(106.0405221,1.938487613);(107.0609232,2.929296813);(108.0561722,6.640149997);(122.0718223,2.422451944);(124.0874723,2.173668616);(125.0351024,0.9951329887);(135.0194523,0.8713061035);(141.0664025,1.610250546);(150.0667369,1.160888952);(151.0507525,1.308200679);(152.0460014,2.075372135);(168.0773016,0.9551235719)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(95.06037,7.79);(95.06037,7.79);(95.06037,7.79);(95.06037,7.79);(95.06037,7.79);(95.06037,7.79);(95.06037,7.79);(95.06037,7.79);(107.06037,7.08);(124.08692,26.18);(124.08692,26.18);(124.08692,26.18);(124.08692,26.18);(124.08692,26.18);(124.08692,26.18);(153.06585,14.25);(153.06585,14.25);(153.06585,14.25);(170.0924,100.0);(170.0924,100.0);(170.0924,100.0);(170.0924,100.0);(170.0924,100.0);(170.0924,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(68.04948,10.77);(68.04948,10.77);(68.04948,10.77);(68.04948,10.77);(83.06037,10.91);(83.06037,10.91);(83.06037,10.91);(83.06037,10.91);(83.06037,10.91);(83.06037,10.91);(83.06037,10.91);(95.06037,61.21);(95.06037,61.21);(95.06037,61.21);(95.06037,61.21);(95.06037,61.21);(95.06037,61.21);(95.06037,61.21);(95.06037,61.21);(97.07602,61.61);(97.07602,61.61);(97.07602,61.61);(97.07602,61.61);(97.07602,61.61);(97.07602,61.61);(97.07602,61.61);(97.07602,61.61);(97.07602,61.61);(107.06037,28.09);(124.08692,100.0);(124.08692,100.0);(124.08692,100.0);(124.08692,100.0);(124.08692,100.0);(124.08692,100.0);(135.05529,15.66);(152.08184,12.36);(152.08184,12.36);(152.08184,12.36);(170.0924,25.72);(170.0924,25.72);(170.0924,25.72);(170.0924,25.72);(170.0924,25.72);(170.0924,25.72)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(68.04948,12.4);(68.04948,12.4);(68.04948,12.4);(68.04948,12.4);(70.06513,6.42);(70.06513,6.42);(70.06513,6.42);(70.06513,6.42);(81.04472,22.76);(81.04472,22.76);(81.04472,22.76);(81.04472,22.76);(81.04472,22.76);(81.04472,22.76);(81.04472,22.76);(83.06037,12.53);(83.06037,12.53);(83.06037,12.53);(83.06037,12.53);(83.06037,12.53);(83.06037,12.53);(83.06037,12.53);(95.06037,100.0);(95.06037,100.0);(95.06037,100.0);(95.06037,100.0);(95.06037,100.0);(95.06037,100.0);(95.06037,100.0);(95.06037,100.0);(97.07602,11.09);(97.07602,11.09);(97.07602,11.09);(97.07602,11.09);(97.07602,11.09);(97.07602,11.09);(97.07602,11.09);(97.07602,11.09);(97.07602,11.09);(124.08692,6.59);(124.08692,6.59);(124.08692,6.59);(124.08692,6.59);(124.08692,6.59);(124.08692,6.59)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(107.06147,22.98);(124.08802,15.31);(124.08802,15.31);(124.08802,15.31);(124.08802,15.31);(124.08802,15.31);(124.08802,15.31);(150.06729,10.66);(151.0513,13.77);(151.0513,13.77);(151.0513,13.77);(151.0513,13.77);(151.0513,13.77);(168.07785,100.0);(168.07785,100.0);(168.07785,100.0);(168.07785,100.0);(168.07785,100.0);(168.07785,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(40.01927,10.24);(81.04582,20.54);(81.04582,20.54);(81.04582,20.54);(81.04582,20.54);(81.04582,20.54);(81.04582,20.54);(81.04582,20.54);(83.06147,7.06);(83.06147,7.06);(83.06147,7.06);(95.06147,27.93);(95.06147,27.93);(95.06147,27.93);(95.06147,27.93);(95.06147,27.93);(95.06147,27.93);(95.06147,27.93);(107.06147,100.0);(108.05672,17.75);(108.05672,17.75);(122.07237,15.62);(122.07237,15.62);(122.07237,15.62);(122.07237,15.62);(122.07237,15.62);(122.07237,15.62);(124.08802,54.27);(124.08802,54.27);(124.08802,54.27);(124.08802,54.27);(124.08802,54.27);(124.08802,54.27);(151.0513,10.03);(151.0513,10.03);(151.0513,10.03);(151.0513,10.03);(151.0513,10.03)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(40.01927,64.06);(44.9982,21.04);(72.0091,7.59);(79.03017,8.29);(79.03017,8.29);(79.03017,8.29);(81.04582,100.0);(81.04582,100.0);(81.04582,100.0);(81.04582,100.0);(81.04582,100.0);(81.04582,100.0);(81.04582,100.0);(95.06147,12.51);(95.06147,12.51);(95.06147,12.51);(95.06147,12.51);(95.06147,12.51);(95.06147,12.51);(95.06147,12.51);(105.04582,10.29);(107.06147,16.04);(108.05672,7.28);(108.05672,7.28)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

	Food Phytochemical	Food Source	Food Source Group
	L-Histidine	Green bean	Vegetables, Other vegetables	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
	L-Histidine		3-methylhistidine	human	urine	host metabolism	Not Available	Not Available	Not Available	C₇H₁₁N₃O₂	169.085126606	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for 3-methylhistidine