PhytoHub: Showing entry for 4-Methylcatechol

4-Methylcatechol

Identification

PhytoHub ID

PHUB000544

Name

4-Methylcatechol

Systematic Name

4-methyl-1,2-dihydroxybenzene

Synonyms

3,4-dihydroxytoluene
4-Methyl-1,2-benzenediol
4-Methyl-1,2-dihydroxybenzene
4-Methylpyrocatechin
4-Methylpyrocatechol
Homocatechol

CAS Number

452-86-8

Average Mass

124.139

Monoisotopic Mass

124.052429498

Chemical Formula

C₇H₈O₂

IUPAC Name

4-methylbenzene-1,2-diol

InChI Key

ZBCATMYQYDCTIZ-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3

SMILES

CC1=CC(O)=C(O)C=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 3.79e+01 g/l
LogS (ALOGPS): -0.52
LogP (ALOGPS): 1.02
Hydrogen Acceptors: 2
Hydrogen Donors: 2
Rotatable Bond Count: 0
Polar Surface Area: 40.46
Refractivity: 35.061
Polarizability: 12.819119872718897
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -6.244242730605077
pKa (strongest acidic): 9.552176595160123
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Miscellaneous polyphenols
Sub-class: Not Available

Taxonomy as Metabolite

Metabolite Family: (Poly)phenol metabolites
Metabolite Class: Polyphenol metabolites
Metabolite Sub-class: Not Available

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Phenols
Super-class: Benzenoids
Sub-class: Benzenediols
Direct Parent Name: Catechols
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Hydrocarbon derivatives", "Meta cresols", "Organooxygen compounds", "Para cresols", "Toluenes"]
External Descriptor Annotations: ["a catechol", "methylcatechol"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Catechol", "Hydrocarbon derivative", "M-cresol", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "P-cresol", "Toluene"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,5.305305);(86.0,0.800801);(87.0,4.804805);(88.0,0.800801);(89.0,8.908909);(90.0,3.103103);(91.0,22.222222);(92.0,3.003003);(93.0,5.005005);(94.0,0.700701);(95.0,4.904905);(96.0,0.900901);(97.0,3.003003);(98.0,0.500501);(99.0,4.104104);(100.0,0.4004);(101.0,1.501502);(102.0,2.002002);(103.0,14.214214);(104.0,4.104104);(105.0,30.730731);(106.0,4.104104);(107.0,4.004004);(108.0,0.600601);(109.0,2.302302);(110.0,0.3003);(111.0,1.401401);(112.0,0.1001);(113.0,1.001001);(114.0,0.1001);(115.0,8.608609);(116.0,1.501502);(117.0,5.605606);(118.0,1.701702);(119.0,12.612613);(120.0,1.701702);(121.0,5.805806);(122.0,0.700701);(123.0,2.102102);(124.0,0.3003);(125.0,0.3003);(127.0,0.3003);(128.0,0.1001);(129.0,0.500501);(130.0,0.1001);(131.0,12.312312);(132.0,1.701702);(133.0,14.014014);(134.0,2.102102);(135.0,5.405405);(136.0,1.801802);(137.0,1.701702);(138.0,0.2002);(139.0,0.1001);(141.0,0.1001);(143.0,0.700701);(144.0,0.1001);(145.0,1.401401);(146.0,0.4004);(147.0,19.51952);(148.0,3.603604);(149.0,58.158158);(150.0,43.343343);(151.0,11.211211);(152.0,2.202202);(153.0,0.700701);(154.0,0.1001);(155.0,0.1001);(156.0,0.1001);(157.0,0.3003);(158.0,0.1001);(159.0,0.700701);(160.0,0.3003);(161.0,3.803804);(162.0,1.101101);(163.0,7.507508);(164.0,1.401401);(165.0,48.048048);(166.0,7.907908);(167.0,2.602603);(168.0,0.3003);(169.0,0.1001);(171.0,0.1001);(173.0,0.2002);(175.0,1.301301);(176.0,0.3003);(177.0,4.004004);(178.0,1.101101);(179.0,54.654655);(180.0,62.862863);(181.0,12.912913);(182.0,3.003003);(183.0,0.4004);(189.0,0.1001);(191.0,0.700701);(192.0,0.2002);(193.0,4.304304);(194.0,0.800801);(195.0,2.902903);(196.0,1.801802);(197.0,0.4004);(198.0,0.1001);(205.0,0.1001);(207.0,1.601602);(208.0,0.3003);(209.0,1.201201);(210.0,0.2002);(211.0,0.1001);(219.0,0.1001);(221.0,0.3003);(222.0,0.1001);(223.0,1.301301);(224.0,0.3003);(225.0,0.1001);(235.0,0.1001);(237.0,1.601602);(238.0,0.3003);(239.0,0.2002);(251.0,0.800801);(252.0,0.4004);(253.0,36.436436);(254.0,10.41041);(255.0,3.803804);(256.0,0.600601);(257.0,0.1001);(259.0,0.2002);(260.0,0.3003);(261.0,0.3003);(262.0,0.3003);(263.0,0.4004);(264.0,0.4004);(265.0,0.1001);(266.0,0.1001);(267.0,1.201201);(268.0,100.0);(269.0,24.724725);(270.0,9.80981);(271.0,1.501502);(272.0,0.2002)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,5.305305);(86.0,0.800801);(87.0,4.804805);(88.0,0.800801);(89.0,8.908909);(90.0,3.103103);(91.0,22.222222);(92.0,3.003003);(93.0,5.005005);(94.0,0.700701);(95.0,4.904905);(96.0,0.900901);(97.0,3.003003);(98.0,0.500501);(99.0,4.104104);(100.0,0.4004);(101.0,1.501502);(102.0,2.002002);(103.0,14.214214);(104.0,4.104104);(105.0,30.730731);(106.0,4.104104);(107.0,4.004004);(108.0,0.600601);(109.0,2.302302);(110.0,0.3003);(111.0,1.401401);(112.0,0.1001);(113.0,1.001001);(114.0,0.1001);(115.0,8.608609);(116.0,1.501502);(117.0,5.605606);(118.0,1.701702);(119.0,12.612613);(120.0,1.701702);(121.0,5.805806);(122.0,0.700701);(123.0,2.102102);(124.0,0.3003);(125.0,0.3003);(127.0,0.3003);(128.0,0.1001);(129.0,0.500501);(130.0,0.1001);(131.0,12.312312);(132.0,1.701702);(133.0,14.014014);(134.0,2.102102);(135.0,5.405405);(136.0,1.801802);(137.0,1.701702);(138.0,0.2002);(139.0,0.1001);(141.0,0.1001);(143.0,0.700701);(144.0,0.1001);(145.0,1.401401);(146.0,0.4004);(147.0,19.51952);(148.0,3.603604);(149.0,58.158158);(150.0,43.343343);(151.0,11.211211);(152.0,2.202202);(153.0,0.700701);(154.0,0.1001);(155.0,0.1001);(156.0,0.1001);(157.0,0.3003);(158.0,0.1001);(159.0,0.700701);(160.0,0.3003);(161.0,3.803804);(162.0,1.101101);(163.0,7.507508);(164.0,1.401401);(165.0,48.048048);(166.0,7.907908);(167.0,2.602603);(168.0,0.3003);(169.0,0.1001);(171.0,0.1001);(173.0,0.2002);(175.0,1.301301);(176.0,0.3003);(177.0,4.004004);(178.0,1.101101);(179.0,54.654655);(180.0,62.862863);(181.0,12.912913);(182.0,3.003003);(183.0,0.4004);(189.0,0.1001);(191.0,0.700701);(192.0,0.2002);(193.0,4.304304);(194.0,0.800801);(195.0,2.902903);(196.0,1.801802);(197.0,0.4004);(198.0,0.1001);(205.0,0.1001);(207.0,1.601602);(208.0,0.3003);(209.0,1.201201);(210.0,0.2002);(211.0,0.1001);(219.0,0.1001);(221.0,0.3003);(222.0,0.1001);(223.0,1.301301);(224.0,0.3003);(225.0,0.1001);(235.0,0.1001);(237.0,1.601602);(238.0,0.3003);(239.0,0.2002);(251.0,0.800801);(252.0,0.4004);(253.0,36.436436);(254.0,10.41041);(255.0,3.803804);(256.0,0.600601);(257.0,0.1001);(259.0,0.2002);(260.0,0.3003);(261.0,0.3003);(262.0,0.3003);(263.0,0.4004);(264.0,0.4004);(265.0,0.1001);(266.0,0.1001);(267.0,1.201201);(268.0,100.0);(269.0,24.724725);(270.0,9.80981);(271.0,1.501502);(272.0,0.2002)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,1.107940321);(49.00727602,1.183840063);(51.02292522,2.299834612);(52.03074982,0.9380590244);(53.03857442,1.932129597);(54.04639902,1.210188716);(55.05422362,0.973818871);(67.01783932,0.937151283);(78.01001472,0.9113412526);(79.01783932,0.8637193063);(80.02566392,1.953334551);(81.03348852,1.530440397);(82.04131312,1.049312114);(92.02566392,1.50877026);(93.03348852,2.24735517);(94.00492882,0.8908049552);(94.04131312,2.986415927);(95.01275342,1.29991498);(95.04913772,2.830543535);(96.02057802,1.156541608);(96.05696232,2.68649256);(97.02840262,1.300054905);(106.0413131,3.688588905);(107.0491377,2.322137592);(108.020578,2.890520679);(109.0284026,6.615060473);(122.0362272,1.323389921);(123.0440518,11.07003255);(124.0474536,0.8873448182);(124.0518764,34.62433094);(125.0552835,2.780590121)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(51.02292522,1.371569774);(57.01550142,1.05474546);(65.03857442,1.094917185);(67.05422362,1.796554154);(73.01041552,1.346170381);(73.04679982,6.997111616);(113.0417139,0.9900962247);(115.0573631,1.23934653);(127.0573631,1.132322601);(137.0417139,1.241327134);(139.0573631,1.654982304);(151.0573631,1.898252161);(153.0730123,1.374500184);(155.0886615,1.338242781);(163.0573631,1.018960054);(165.0730123,1.018445547);(166.0808369,1.442582254);(167.0886615,3.990048778);(178.0808369,0.9976810486);(179.0886615,1.028865593);(181.0679264,4.002389509);(194.075751,1.153296085);(195.0835756,4.669612084);(196.0914002,2.600477787);(197.0992248,2.250013078);(252.0996256,1.51433969);(253.1074502,10.22687725);(254.1092453,2.449294631);(255.10647,0.9886136484);(267.1230994,1.638161277);(268.130924,1.73450159)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(25.00727602,1.365781944);(27.02292522,0.7795191662);(38.01510062,0.9928608127);(39.02292522,0.8221457359);(49.00727602,0.9155602622);(51.02292522,1.624478);(52.03074982,0.7254777002);(53.03857442,1.36475119);(67.01783932,0.7247756695);(78.01001472,0.7048146639);(79.01783932,0.6679847212);(80.02566392,1.510673231);(81.03348852,1.183239645);(82.04131312,0.8115188057);(92.02566392,1.166855336);(93.03348852,1.738063403);(94.00492882,0.6889322669);(94.04131312,2.309639481);(95.01275342,1.005330481);(95.04913772,2.189090623);(96.02057802,0.8944481362);(96.05696232,2.077684232);(97.02840262,1.005438696);(106.0413131,2.852687226);(107.0491377,1.795898761);(108.020578,2.235475849);(109.0284026,5.116337754);(122.0362272,1.023485571);(123.0440518,8.25322241);(124.0518764,26.83828349);(125.0552835,2.155312865)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.7559597635);(39.02292522,0.8108080196);(49.00727602,0.980520541);(51.02292522,1.45858943);(53.03857442,1.242717561);(57.01550142,0.9265657208);(59.03115062,0.985355789);(67.01783932,0.862713298);(67.05422362,0.967368881);(71.03115062,1.027705973);(73.01041552,0.8993793072);(73.04679982,10.84956301);(74.04796012,0.9283562727);(75.06244902,0.977426662);(89.04171392,1.032563894);(93.03348852,0.9676142793);(95.04913772,3.019223229);(106.0413131,0.748073674);(122.0362272,1.16794768);(123.0440518,3.331810006);(124.0518764,4.878260491);(125.059701,2.149846823);(151.0573631,1.002525459);(153.0730123,1.499781105);(167.0886615,0.783281692);(180.0601018,1.933305822);(181.0679264,12.8821235);(182.0700784,1.984872866);(195.0835756,2.935341674);(196.0914002,4.925950694);(197.0936447,0.8163463688)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(39.02292522,0.7622293854);(41.03857442,0.8294432669);(51.02292522,0.9099984473);(57.01550142,0.8801833988);(59.03115062,0.899521928);(65.03857442,0.8105543033);(67.05422362,0.9974848353);(71.03115062,1.013162862);(73.01041552,0.8210348154);(73.04679982,10.69499233);(74.04796012,0.9151302414);(75.02606472,1.155333528);(75.06244902,0.963595056);(79.01783932,0.7386854528);(81.03348852,0.7711231737);(89.04171392,0.9573649592);(93.03348852,0.7834724244);(95.04913772,2.183868324);(122.0362272,1.151420003);(123.0440518,3.525571949);(124.0518764,4.80922802);(125.059701,2.119424249);(153.0730123,1.476844223);(167.0886615,1.133522125);(168.0964861,0.9639315775);(180.0601018,1.703063618);(181.0679264,11.9404172);(182.0700784,1.839775104);(195.0835756,2.89380353);(196.0914002,4.809903413);(197.0936447,0.7971145934)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(39.02292522,1.027389027);(41.03857442,1.392850154);(49.00727602,0.85582314);(51.02292522,1.234774924);(53.03857442,0.9726555356);(55.05422362,1.303363974);(57.06987282,2.728693145);(59.03115062,2.086423792);(59.08552202,0.9270110344);(67.05422362,1.121985725);(73.01041552,1.374511009);(93.03348852,0.9736840246);(95.04913772,3.064462893);(97.01041552,0.8935519336);(121.0284026,1.182653602);(123.0440518,1.768991946);(124.0518764,2.548126471);(125.059701,1.484377013);(127.0753502,0.8919821208);(137.0417139,1.058380052);(151.0573631,0.8874688913);(153.0730123,1.738720627);(165.036628,1.931524075);(167.0522772,2.969439503);(180.0601018,1.547975302);(181.0679264,10.91919131);(182.0700784,1.682424994);(182.075751,3.808295518);(183.0835756,3.187521197);(223.114874,3.664456259);(237.1305232,0.9676766978)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(39.02292522,0.9409759837);(41.03857442,1.692724242);(55.05422362,1.303489376);(57.06987282,2.728955683);(59.03115062,1.976669414);(59.08552202,0.927098779);(65.03857442,0.8253856238);(67.05422362,1.082900313);(73.01041552,1.217054675);(75.02606472,2.533412812);(81.03348852,0.7864659482);(95.04913772,1.926129235);(121.0284026,1.047175386);(123.0440518,1.925049539);(124.0518764,2.548367659);(125.059701,1.484517514);(127.0573631,0.7745705551);(127.0753502,0.8188926342);(151.0573631,1.006059765);(153.0730123,2.379264715);(155.0886615,0.7696358114);(165.036628,1.703798883);(167.0522772,2.658179112);(180.0601018,1.548124773);(181.0679264,10.07394049);(182.0700784,1.552189058);(182.075751,3.808671982);(183.0835756,2.834883052);(222.1070494,0.7892002623);(223.114874,3.705261116);(237.1305232,0.9677682915)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.03857442,0.8217572176);(51.02292522,0.770142606);(55.05422362,0.8486269964);(57.06987282,1.459957187);(67.05422362,1.251855232);(73.01041552,1.058745978);(137.0417139,0.7837503783);(151.0573631,0.9046656975);(157.1043107,0.8069192121);(163.0573631,1.256620066);(179.0522772,0.9966896771);(181.0679264,6.205105361);(182.0700784,0.9560803589);(183.0835756,1.387556069);(197.1356091,0.8352590588);(209.1356091,2.090888087);(237.0761518,3.118879562);(237.1305232,0.978266714);(239.091801,10.65067107);(239.1461724,0.9747328683);(240.0935136,2.428373087);(241.0906497,1.001633389);(241.1074502,3.072949986);(281.1387486,3.911564795);(282.140687,1.026722276);(295.1543978,5.84526214);(296.1563989,1.601471665);(296.1622224,1.018929045);(297.170047,1.71105434);(336.1935208,0.8046572222);(337.2013454,1.891058277)
LC-MS/MS	Quattro_QQQ	Positive	low	View Spectrum	(77.135,4.659);(79.111,18.634);(107.031,100.0);(125.005,55.093)
LC-MS/MS	Quattro_QQQ	Positive	med	View Spectrum	(51.269,4.741);(53.252,2.759);(77.12,100.0);(79.095,34.828);(106.992,10.259);(125.091,2.694)
LC-MS/MS	Quattro_QQQ	Positive	high	View Spectrum	(51.269,4.741);(53.252,2.759);(77.12,100.0);(79.095,34.828);(106.992,10.259);(125.091,2.694)
LC-MS/MS	Not Available	negative	Not Available	View Spectrum	(64.875443,0.098125);(68.996765,0.145459);(71.01239,0.125342);(72.726105,0.238973);(72.729828,0.152821);(77.809113,0.116626);(83.04882,0.157782);(85.028,0.18672);(90.089119,0.122409);(90.439621,0.111678);(93.033173,0.516957);(94.036613,0.672086);(95.012589,0.618722);(95.048553,0.148591);(99.043762,0.610583);(108.020325,21.589053);(109.028976,1.531769);(117.361938,0.114181);(117.626175,0.12791);(121.028343,1.311512);(121.038261,0.168553);(122.03614,100.0);(123.007889,0.790795);(123.044426,73.175421);(124.04734,3.86595);(137.023193,1.462265)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.0031,19.6);(49.00875,78.5);(65.00242,100.0);(108.0192,4.9);(122.03631,48.5)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(63.02319,1.1);(77.03828,6.1);(79.01835,2.9);(80.02583,3.9);(81.0359,1.6);(105.03418,13.9);(108.02135,36.2);(122.03787,100.0);(123.04557,97.4)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(41.03921,20.1);(43.01693,4.1);(55.01776,20.7);(57.03276,4.9);(69.07044,100.0);(77.03748,5.4);(79.05352,17.4);(81.07076,5.0);(97.06597,21.3);(125.05839,8.2)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(105.03036,1.54);(108.02014,12.08);(122.0368,83.67);(123.04511,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.02323,100.0);(41.03973,75.1);(51.02681,4.4);(51.56971,8.4);(55.05342,53.4);(77.03925,56.2)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.02332,2.9);(41.03905,100.0);(55.0558,21.7);(56.96695,2.7);(69.07051,39.0);(77.03891,16.7);(97.06445,9.9)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(51.79716,8.9);(56.99415,8.6);(82.98556,4.3);(90.98381,12.3);(95.01276,1.8);(95.97009,4.7);(105.03265,2.0);(108.02125,3.5);(122.03816,17.6);(123.04499,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(62.99456,6.4);(71.15042,3.5);(73.94158,6.0);(79.95479,11.2);(91.00443,5.9);(91.87173,1.6);(98.4541,3.8);(105.03377,29.8);(108.02459,29.0);(122.03595,100.0);(123.04517,86.8)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(108.02015,2.2);(122.03753,6.6);(123.04487,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(42.11649,3.0);(47.17018,41.9);(48.124,22.0);(51.31381,5.6);(59.99724,54.7);(60.97579,100.0);(70.20095,6.8);(72.01776,6.4);(72.72135,3.8);(76.99641,5.1);(78.96132,53.4);(88.97707,3.0);(92.92394,4.3);(101.69047,8.7);(111.26224,10.2);(112.4641,4.7)
LC-MS/MS	LC-ESI-Q	Negative	high	View Spectrum	(95.049,0.011);(105.033,0.021);(108.02,0.055);(122.036,0.165);(123.044,1.0)
LC-MS/MS	LC-ESI-QTOF	Negative	medium	View Spectrum	(105.03,0.015);(108.02,0.121);(108.03,0.011);(121.662,0.016);(122.037,0.837);(123.045,1.0)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(17.03912516,0.0015050045);(19.01838972,0.0278610731);(27.0234751,0.0109622361);(31.01838972,0.0123187659);(41.03912516,0.0644796963);(43.01838972,0.0295411446);(43.05477522,0.0094885498);(45.03403978,0.003139743);(51.0234751,0.0237869573);(53.03912516,0.0242517305);(55.01838972,0.0792252506);(57.03403978,0.1030435655);(67.01838972,0.0445416355);(67.05477522,0.0605673117);(69.03403978,0.0703269563);(69.07042529,0.0261558198);(71.04968984,0.0982978672);(77.03912516,0.0082915537);(79.01838972,0.063960342);(81.03403978,0.1034993009);(83.01330434,0.0368156967);(83.04968984,0.1404220345);(85.0289544,0.0219905891);(91.01838972,0.0034015521);(93.03403978,0.2604576939);(95.04968984,0.8221643653);(97.0289544,0.1583688997);(99.04460446,0.2462132877);(107.0496898,0.942587844);(109.0289544,0.5322431353);(125.0602545,95.9700904)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(17.03912516,0.2666671683);(19.01838972,0.0421092678);(27.0234751,0.0369911085);(29.03912516,0.0127790527);(31.01838972,0.2435978184);(41.03912516,1.19053519);(43.01838972,0.3235702287);(43.05477522,0.652581579);(45.03403978,0.2373415209);(51.0234751,1.245713372);(53.03912516,1.279986199);(55.01838972,0.4074739432);(57.03403978,0.2473265975);(67.01838972,0.2713795347);(67.05477522,1.320646143);(69.03403978,0.2945297274);(69.07042529,1.541724199);(71.04968984,0.2077310732);(77.03912516,0.3223294127);(79.01838972,0.3307244519);(81.03403978,0.7842292128);(83.01330434,0.1649034977);(83.04968984,0.5996120128);(85.0289544,0.0836641391);(93.03403978,1.141644464);(95.04968984,9.674816282);(97.0289544,0.4677263304);(99.04460446,1.480849829);(107.0496898,1.325654568);(109.0289544,1.267097645);(125.0602545,72.53406443)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(19.01838972,0.2022961089);(27.0234751,0.4156071622);(31.01838972,0.0639708781);(41.03912516,4.489156764);(43.01838972,0.2963710175);(43.05477522,0.6534302527);(45.03403978,0.0384044082);(51.0234751,18.7152045);(53.03912516,9.66179969);(55.01838972,2.074229425);(57.03403978,0.8904621431);(65.03912516,0.4222696152);(67.01838972,2.419689772);(67.05477522,11.68405392);(69.03403978,0.5549122348);(69.07042529,6.747890268);(71.04968984,0.362497796);(77.03912516,3.988730983);(79.01838972,6.695590061);(81.03403978,3.011348625);(83.01330434,0.2004097178);(83.04968984,1.587694427);(85.0289544,0.1429657527);(91.01838972,0.2726676069);(93.03403978,1.07708781);(95.04968984,3.455338783);(97.0289544,0.623798749);(99.04460446,0.8596908083);(107.0496898,7.45785586);(109.0289544,5.11402193);(125.0602545,5.820552927)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.173043711);(25.00782503,0.0044430823);(39.0234751,0.0276421746);(41.00273965,0.1536492636);(41.03912516,0.0143284373);(43.01838972,0.0438339806);(45.03403978,0.0146638582);(49.00782503,0.0096610672);(51.0234751,0.0272045028);(53.00273965,0.0419273162);(55.01838972,0.0326596288);(56.99765427,0.0313089907);(57.03403978,0.0035210237);(65.00273965,0.010046977);(65.03912516,0.2322410056);(67.01838972,0.0419279799);(67.05477522,0.0717944697);(69.03403978,0.0299875019);(71.01330434,0.01012738);(77.00273965,0.0076274747);(79.01838972,0.0277241756);(80.99765427,0.0114173524);(81.03403978,0.2909910882);(83.01330434,0.0887244082);(91.01838972,0.0246725544);(93.03403978,0.3520594262);(95.01330434,0.1169130986);(97.0289544,0.2445161372);(105.0340398,0.4042041697);(107.0133043,0.1307523467);(123.0446045,97.32638542)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,0.0665933409);(25.00782503,0.0407476342);(39.0234751,0.5498238292);(41.00273965,0.2496888427);(41.03912516,0.1740344466);(43.01838972,0.0261321356);(49.00782503,0.3598371006);(51.0234751,0.3470261328);(53.00273965,0.2489180729);(55.01838972,0.4344110898);(56.99765427,0.053879053);(57.03403978,0.0257302574);(63.0234751,0.0245121254);(65.00273965,0.0937525106);(65.03912516,2.215697169);(67.01838972,0.2036542831);(67.05477522,0.7508302082);(69.03403978,0.2769182643);(71.01330434,0.0450602545);(77.00273965,0.1385473902);(79.01838972,0.5583422322);(80.99765427,0.1707087525);(81.03403978,2.645679067);(83.01330434,0.1790270503);(91.01838972,0.6219935672);(93.03403978,0.9623794855);(95.01330434,0.4736378644);(97.0289544,1.109964652);(105.0340398,1.100549148);(107.0133043,0.959339569);(123.0446045,84.89258447)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(17.00273965,0.3419032255);(39.0234751,4.541818675);(41.00273965,4.71828774);(41.03912516,0.8816519974);(43.01838972,0.5292558812);(45.03403978,0.2552383771);(49.00782503,4.394007697);(51.0234751,4.295856622);(53.00273965,1.841513317);(55.01838972,1.562962053);(56.99765427,1.186022061);(57.03403978,0.5363511163);(63.0234751,0.4852449593);(65.00273965,2.966202196);(65.03912516,7.421580107);(67.01838972,0.6939955124);(67.05477522,1.304160693);(69.03403978,0.8280747455);(75.0234751,1.429622845);(77.00273965,4.085012723);(79.01838972,3.087284359);(80.99765427,0.8310972957);(81.03403978,6.298447774);(83.01330434,1.492842344);(91.01838972,2.266173945);(93.03403978,9.024026075);(95.01330434,0.7032047914);(97.0289544,1.096441153);(105.0340398,5.866160086);(107.0133043,7.877377658);(123.0446045,17.15818197)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(79.05423,30.09);(79.05423,30.09);(97.06479,10.89);(97.06479,10.89);(107.04914,69.53);(107.04914,69.53);(107.04914,69.53);(107.04914,69.53);(107.04914,69.53);(107.04914,69.53);(107.04914,69.53);(107.04914,69.53);(125.05971,100.0);(125.05971,100.0);(125.05971,100.0);(125.05971,100.0);(125.05971,100.0);(125.05971,100.0);(125.05971,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(39.02293,8.46);(65.03858,16.65);(65.03858,16.65);(67.05423,19.63);(77.03858,17.15);(79.05423,100.0);(79.05423,100.0);(97.06479,24.31);(97.06479,24.31);(107.04914,64.86);(107.04914,64.86);(107.04914,64.86);(107.04914,64.86);(107.04914,64.86);(107.04914,64.86);(107.04914,64.86);(107.04914,64.86);(125.05971,26.3);(125.05971,26.3);(125.05971,26.3);(125.05971,26.3);(125.05971,26.3);(125.05971,26.3);(125.05971,26.3)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(49.00728,26.5);(51.02293,61.83);(53.03858,81.14);(65.03858,71.28);(65.03858,71.28);(67.05423,100.0);(77.03858,76.48);(79.05423,55.62);(79.05423,55.62)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(65.00329,4.8);(65.03967,6.99);(67.05532,7.75);(93.03459,5.15);(93.03459,5.15);(95.05024,7.01);(95.05024,7.01);(105.03459,4.11);(105.03459,4.11);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,100.0);(49.00837,19.17);(51.02402,15.31);(63.02402,13.4);(65.00329,64.95);(65.03967,51.74);(67.05532,31.82);(93.03459,14.73);(93.03459,14.73);(123.04515,17.67);(123.04515,17.67);(123.04515,17.67);(123.04515,17.67);(123.04515,17.67);(123.04515,17.67)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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Showing entry for 4-Methylcatechol