PhytoHub: Showing entry for Guaiacol

Guaiacol

Identification

PhytoHub ID

PHUB000309

Name

Guaiacol

Systematic Name

Not Available

Synonyms

2-Methoxyphenol
Methylcatechol

CAS Number

Not Available

Average Mass

124.139

Monoisotopic Mass

124.052429498

Chemical Formula

C₇H₈O₂

IUPAC Name

2-methoxyphenol

InChI Key

LHGVFZTZFXWLCP-UHFFFAOYSA-N

InChI Identifier

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

SMILES

COC1=C(O)C=CC=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 6.74e+01 g/l
LogS (ALOGPS): -0.27
LogP (ALOGPS): 1.32
Hydrogen Acceptors: 2
Hydrogen Donors: 1
Rotatable Bond Count: 1
Polar Surface Area: 29.46
Refractivity: 34.5021
Polarizability: 12.686283084612409
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -4.8904950754181264
pKa (strongest acidic): 9.977540753803286
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: Yes
MDDR-like Rule: No

External Links

ChEBI: 28591
PubChem: 460
Chemistry Dashboard: DTXSID0023113
KNApSAcK: C00002654
MetaboLights: MTBLC28591
Phenol-Explorer: 650
PeakForestCompound: 000270

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Phenolic acids
Sub-class: Hydroxybenzoic acids

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Phenols
Super-class: Benzenoids
Sub-class: Methoxyphenols
Direct Parent Name: Methoxyphenols
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Hydrocarbon derivatives", "Methoxybenzenes", "Phenoxy compounds"]
External Descriptor Annotations: ["a guaiacol", "monomethoxybenzene", "phenols"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	EI-B	positive	Not Available	View Spectrum	(38.0,2.0);(39.0,5.9);(50.0,3.7);(51.0,5.3);(52.0,6.3);(53.0,10.8);(55.0,2.3);(62.0,0.18);(63.0,3.9);(64.0,1.7);(65.0,4.9);(77.0,0.28);(80.0,1.7);(81.0,43.3);(82.0,2.5);(95.0,0.21);(109.0,99.99);(110.0,6.8);(121.0,1.4);(124.0,9.0);(125.0,7.3)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,2.0);(18.0,2.1);(26.0,2.8);(27.0,0.73);(28.0,2.5);(29.0,2.4);(37.0,2.5);(38.0,0.27);(39.0,7.0);(41.0,1.8);(50.0,2.3);(51.0,0.56);(52.0,6.1);(53.0,12.6);(54.0,1.7);(55.0,0.29);(62.0,1.9);(63.0,3.3);(64.0,1.5);(65.0,0.42);(66.0,2.1);(77.0,2.7);(79.0,1.9);(80.0,0.17);(81.0,42.2);(82.0,3.0);(95.0,1.7);(109.0,99.99);(110.0,7.1);(124.0,77.9);(125.0,7.6)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,7.09);(26.0,4.99);(27.0,14.14);(29.0,5.19);(31.0,1.32);(37.0,2.87);(38.0,6.13);(39.0,14.99);(41.0,1.92);(49.0,1.45);(50.0,9.39);(51.0,13.64);(52.0,15.76);(53.0,21.26);(54.0,2.11);(55.0,4.61);(61.0,1.6);(62.0,3.87);(63.0,8.19);(64.0,2.87);(65.0,8.1);(66.0,1.54);(67.0,1.1);(74.0,1.04);(77.0,3.55);(79.0,1.7);(80.0,2.56);(81.0,80.88);(82.0,4.6);(95.0,2.66);(109.0,99.99);(110.0,6.75);(124.0,86.46);(125.0,6.83)
GC-MS	EI-B	positive	Not Available	View Spectrum	(27.0,1.4);(28.0,1.63);(29.0,1.07);(38.0,1.27);(39.0,3.14);(50.0,2.96);(51.0,4.24);(52.0,5.25);(53.0,7.9);(55.0,1.72);(62.0,1.85);(63.0,3.74);(64.0,1.48);(65.0,4.07);(66.0,1.02);(77.0,2.6);(79.0,1.18);(80.0,1.62);(81.0,40.43);(82.0,2.48);(95.0,2.02);(109.0,90.36);(110.0,6.33);(123.0,1.4);(124.0,99.99);(125.0,8.22)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,0.900901);(88.0,0.1001);(89.0,4.704705);(90.0,0.500501);(92.0,3.703704);(93.0,1.901902);(94.0,0.4004);(95.0,2.602603);(96.0,0.1001);(97.0,0.1001);(98.0,0.1001);(99.0,0.1001);(100.0,0.2002);(105.0,0.600601);(106.0,0.1001);(107.0,1.101101);(108.0,1.901902);(109.0,2.102102);(110.0,0.2002);(111.0,0.1001);(113.0,0.1001);(119.0,0.1001);(120.0,0.3003);(121.0,1.801802);(122.0,0.3003);(123.0,0.600601);(124.0,0.900901);(125.0,0.1001);(127.0,0.1001);(134.0,0.1001);(135.0,1.701702);(136.0,21.621622);(137.0,3.603604);(138.0,0.900901);(139.0,0.1001);(141.0,0.1001);(146.0,0.1001);(148.0,0.1001);(149.0,1.801802);(150.0,0.4004);(151.0,31.431431);(152.0,3.803804);(153.0,1.101101);(154.0,0.1001);(158.0,0.1001);(159.0,0.1001);(161.0,0.3003);(162.0,0.2002);(165.0,0.600601);(166.0,100.0);(167.0,14.214214);(168.0,3.903904);(169.0,0.4004);(172.0,0.1001);(173.0,0.1001);(175.0,0.1001);(179.0,0.500501);(180.0,0.3003);(181.0,23.423423);(182.0,3.303303);(183.0,0.900901);(184.0,0.2002);(188.0,0.1001);(192.0,0.2002);(196.0,13.513514);(197.0,1.801802);(198.0,0.500501);(199.0,0.1001);(206.0,0.1001);(207.0,0.1001);(208.0,0.1001);(227.0,0.1001);(233.0,0.1001);(236.0,0.1001);(237.0,0.1001);(238.0,0.1001);(241.0,0.1001);(245.0,0.1001);(270.0,0.1001);(272.0,0.1001);(277.0,0.1001);(278.0,0.1001);(283.0,0.1001);(293.0,0.1001);(298.0,0.1001);(300.0,0.1001);(303.0,0.1001);(306.0,0.2002);(310.0,0.1001);(317.0,0.1001);(318.0,0.1001);(334.0,0.1001);(341.0,0.1001);(356.0,0.1001);(357.0,0.1001);(361.0,0.1001);(363.0,0.1001);(369.0,0.1001);(373.0,0.1001);(377.0,0.1001);(405.0,0.1001);(419.0,0.1001);(433.0,0.1001);(434.0,0.1001);(435.0,0.1001);(442.0,0.1001);(448.0,0.1001);(456.0,0.2002);(460.0,0.1001);(476.0,0.1001);(480.0,0.1001);(481.0,0.1001);(484.0,0.1001);(492.0,0.1001)
GC-MS	EI-B	positive	Not Available	View Spectrum	(38.0,2.0);(39.0,5.9);(50.0,3.7);(51.0,5.3);(52.0,6.3);(53.0,10.8);(55.0,2.3);(62.0,0.18);(63.0,3.9);(64.0,1.7);(65.0,4.9);(77.0,0.28);(80.0,1.7);(81.0,43.3);(82.0,2.5);(95.0,0.21);(109.0,99.99);(110.0,6.8);(121.0,1.4);(124.0,9.0);(125.0,7.3)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,2.0);(18.0,2.1);(26.0,2.8);(27.0,0.73);(28.0,2.5);(29.0,2.4);(37.0,2.5);(38.0,0.27);(39.0,7.0);(41.0,1.8);(50.0,2.3);(51.0,0.56);(52.0,6.1);(53.0,12.6);(54.0,1.7);(55.0,0.29);(62.0,1.9);(63.0,3.3);(64.0,1.5);(65.0,0.42);(66.0,2.1);(77.0,2.7);(79.0,1.9);(80.0,0.17);(81.0,42.2);(82.0,3.0);(95.0,1.7);(109.0,99.99);(110.0,7.1);(124.0,77.9);(125.0,7.6)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,7.09);(26.0,4.99);(27.0,14.14);(29.0,5.19);(31.0,1.32);(37.0,2.87);(38.0,6.13);(39.0,14.99);(41.0,1.92);(49.0,1.45);(50.0,9.39);(51.0,13.64);(52.0,15.76);(53.0,21.26);(54.0,2.11);(55.0,4.61);(61.0,1.6);(62.0,3.87);(63.0,8.19);(64.0,2.87);(65.0,8.1);(66.0,1.54);(67.0,1.1);(74.0,1.04);(77.0,3.55);(79.0,1.7);(80.0,2.56);(81.0,80.88);(82.0,4.6);(95.0,2.66);(109.0,99.99);(110.0,6.75);(124.0,86.46);(125.0,6.83)
GC-MS	EI-B	positive	Not Available	View Spectrum	(27.0,1.4);(28.0,1.63);(29.0,1.07);(38.0,1.27);(39.0,3.14);(50.0,2.96);(51.0,4.24);(52.0,5.25);(53.0,7.9);(55.0,1.72);(62.0,1.85);(63.0,3.74);(64.0,1.48);(65.0,4.07);(66.0,1.02);(77.0,2.6);(79.0,1.18);(80.0,1.62);(81.0,40.43);(82.0,2.48);(95.0,2.02);(109.0,90.36);(110.0,6.33);(123.0,1.4);(124.0,99.99);(125.0,8.22)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,0.900901);(88.0,0.1001);(89.0,4.704705);(90.0,0.500501);(92.0,3.703704);(93.0,1.901902);(94.0,0.4004);(95.0,2.602603);(96.0,0.1001);(97.0,0.1001);(98.0,0.1001);(99.0,0.1001);(100.0,0.2002);(105.0,0.600601);(106.0,0.1001);(107.0,1.101101);(108.0,1.901902);(109.0,2.102102);(110.0,0.2002);(111.0,0.1001);(113.0,0.1001);(119.0,0.1001);(120.0,0.3003);(121.0,1.801802);(122.0,0.3003);(123.0,0.600601);(124.0,0.900901);(125.0,0.1001);(127.0,0.1001);(134.0,0.1001);(135.0,1.701702);(136.0,21.621622);(137.0,3.603604);(138.0,0.900901);(139.0,0.1001);(141.0,0.1001);(146.0,0.1001);(148.0,0.1001);(149.0,1.801802);(150.0,0.4004);(151.0,31.431431);(152.0,3.803804);(153.0,1.101101);(154.0,0.1001);(158.0,0.1001);(159.0,0.1001);(161.0,0.3003);(162.0,0.2002);(165.0,0.600601);(166.0,100.0);(167.0,14.214214);(168.0,3.903904);(169.0,0.4004);(172.0,0.1001);(173.0,0.1001);(175.0,0.1001);(179.0,0.500501);(180.0,0.3003);(181.0,23.423423);(182.0,3.303303);(183.0,0.900901);(184.0,0.2002);(188.0,0.1001);(192.0,0.2002);(196.0,13.513514);(197.0,1.801802);(198.0,0.500501);(199.0,0.1001);(206.0,0.1001);(207.0,0.1001);(208.0,0.1001);(227.0,0.1001);(233.0,0.1001);(236.0,0.1001);(237.0,0.1001);(238.0,0.1001);(241.0,0.1001);(245.0,0.1001);(270.0,0.1001);(272.0,0.1001);(277.0,0.1001);(278.0,0.1001);(283.0,0.1001);(293.0,0.1001);(298.0,0.1001);(300.0,0.1001);(303.0,0.1001);(306.0,0.2002);(310.0,0.1001);(317.0,0.1001);(318.0,0.1001);(334.0,0.1001);(341.0,0.1001);(356.0,0.1001);(357.0,0.1001);(361.0,0.1001);(363.0,0.1001);(369.0,0.1001);(373.0,0.1001);(377.0,0.1001);(405.0,0.1001);(419.0,0.1001);(433.0,0.1001);(434.0,0.1001);(435.0,0.1001);(442.0,0.1001);(448.0,0.1001);(456.0,0.2002);(460.0,0.1001);(476.0,0.1001);(480.0,0.1001);(481.0,0.1001);(484.0,0.1001);(492.0,0.1001)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(23.99945142,1.040215966);(25.00727602,1.124059131);(27.02292522,1.082525545);(39.02292522,2.260809886);(40.03074982,1.043528925);(41.03857442,0.8744106835);(47.99945142,1.124124909);(49.00727602,1.893288717);(50.01510062,1.219591871);(51.02292522,1.99314415);(52.03074982,1.391102003);(53.03857442,1.695755116);(65.00219012,0.8145015469);(66.01001472,0.8495292529);(68.02566392,0.8683746182);(78.01001472,2.384484224);(79.01783932,2.71568722);(80.02566392,3.321380473);(81.03348852,4.452037895);(92.02566392,1.133530382);(93.03348852,0.9878737505);(94.04131312,5.75039692);(95.04913772,3.617069804);(96.05696232,4.640687895);(106.0413131,1.047930012);(108.020578,5.037309194);(109.0284026,8.596885039);(122.0362272,0.823554074);(123.0440518,3.489953034);(124.0518764,30.293468);(125.0552835,2.432789763)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(39.02292522,2.091285817);(49.00727602,1.236367424);(51.02292522,1.070759753);(53.03857442,3.130409368);(55.05422362,0.7703800468);(71.03115062,0.9881072765);(73.04679982,10.34637165);(74.04796012,0.8853000817);(79.01783932,1.37452529);(89.04171392,0.9892643019);(93.03348852,1.101301705);(94.04131312,1.072163853);(95.04913772,3.439779874);(109.0284026,0.8294280185);(122.0362272,0.8769601776);(123.0440518,1.904821744);(124.0518764,3.243771756);(125.059701,1.71092369);(127.0573631,0.763561507);(135.0260647,1.006369327);(137.0417139,1.996864545);(151.0573631,2.133072354);(152.0651877,0.871892278);(153.0730123,3.635335731);(165.036628,0.8054722958);(165.0730123,0.7695240204);(180.0601018,1.551566617);(181.0679264,7.973594397);(182.0700784,1.228568501);(195.0835756,0.9500711552);(196.0914002,3.296938714)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(38.01510062,0.9350598131);(39.02292522,3.027830099);(47.99945142,1.007602814);(49.00727602,1.921373559);(50.01510062,1.219605527);(51.02292522,1.700714562);(52.03074982,1.372115145);(53.03857442,1.859451141);(54.04639902,0.8330881799);(78.01001472,1.995041711);(79.01783932,2.224060691);(80.02566392,2.778920705);(81.03348852,3.68955924);(92.02566392,0.9483981357);(93.03348852,0.8263635725);(94.04131312,4.811221477);(95.04913772,3.025944121);(96.05696232,3.882754109);(106.0413131,0.8767783253);(108.020578,4.214597795);(109.0284026,7.030982348);(123.0440518,2.552299356);(124.0518764,25.32675931);(125.0552835,2.033926284)
LC-MS/MS	EI-B (HITACHI RMU-6E)	Positive	Not Available	View Spectrum	(38.0,0.02002002);(39.0,0.0590590591);(50.0,0.037037037);(51.0,0.0530530531);(52.0,0.0630630631);(53.0,0.1081081081);(55.0,0.023023023);(62.0,0.002002002);(63.0,0.039039039);(64.0,0.017017017);(65.0,0.049049049);(77.0,0.003003003);(80.0,0.017017017);(81.0,0.4334334334);(82.0,0.025025025);(95.0,0.002002002);(109.0,1.0);(110.0,0.0680680681);(121.0,0.014014014);(124.0,0.0900900901);(125.0,0.0730730731)
LC-MS/MS	EI-B (HITACHI RMU-6L)	Positive	Not Available	View Spectrum	(15.0,0.02002002);(18.0,0.021021021);(26.0,0.028028028);(27.0,0.007007007);(28.0,0.025025025);(29.0,0.024024024);(37.0,0.025025025);(38.0,0.003003003);(39.0,0.0700700701);(41.0,0.018018018);(50.0,0.023023023);(51.0,0.006006006);(52.0,0.0610610611);(53.0,0.1261261261);(54.0,0.017017017);(55.0,0.003003003);(62.0,0.019019019);(63.0,0.033033033);(64.0,0.015015015);(65.0,0.004004004);(66.0,0.021021021);(77.0,0.027027027);(79.0,0.019019019);(80.0,0.002002002);(81.0,0.4224224224);(82.0,0.03003003);(95.0,0.017017017);(109.0,1.0);(110.0,0.0710710711);(124.0,0.7797797798);(125.0,0.0760760761)
LC-MS/MS	EI-B (HITACHI M-80B)	Positive	Not Available	View Spectrum	(15.0,0.0710710711);(26.0,0.0500500501);(27.0,0.1411411411);(29.0,0.0520520521);(31.0,0.013013013);(37.0,0.029029029);(38.0,0.0610610611);(39.0,0.1501501502);(41.0,0.019019019);(49.0,0.015015015);(50.0,0.0940940941);(51.0,0.1361361361);(52.0,0.1581581582);(53.0,0.2132132132);(54.0,0.021021021);(55.0,0.046046046);(61.0,0.016016016);(62.0,0.039039039);(63.0,0.0820820821);(64.0,0.029029029);(65.0,0.0810810811);(66.0,0.015015015);(67.0,0.011011011);(74.0,0.01001001);(77.0,0.036036036);(79.0,0.017017017);(80.0,0.026026026);(81.0,0.8098098098);(82.0,0.046046046);(95.0,0.027027027);(109.0,1.0);(110.0,0.0680680681);(124.0,0.8658658659);(125.0,0.0680680681)
LC-MS/MS	n/a	negative	low	View Spectrum	(81.0,1.25);(107.9,98.75)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(17.03912516,0.0345264038);(27.0234751,0.0000441279);(31.01838972,0.0063792458);(41.03912516,0.0046340609);(43.01838972,0.0226497303);(47.04968984,0.0211696679);(51.0234751,0.0693339895);(53.03912516,0.0230950728);(55.01838972,0.0785721341);(57.03403978,0.0942139801);(59.04968984,0.0099162088);(65.03912516,0.0385815769);(67.01838972,0.0692784709);(69.03403978,0.0479778949);(71.04968984,0.2084528385);(73.0289544,0.0654384468);(75.04460446,0.0184792583);(79.01838972,0.0334437474);(81.03403978,0.1628229695);(83.01330434,0.0001806913);(83.04968984,0.1411809423);(95.04968984,1.454375139);(97.0289544,0.0534318088);(99.04460446,0.1766937351);(109.0289544,0.4939680271);(125.0602545,96.67115983)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(17.03912516,0.0113809553);(27.0234751,0.0004340654);(31.01838972,0.0301926308);(41.03912516,0.0234092336);(43.01838972,0.1594592811);(47.04968984,0.6957431357);(51.0234751,1.376851152);(53.03912516,0.4597591293);(55.01838972,0.1550360094);(57.03403978,0.5828247288);(59.04968984,0.568515493);(65.03912516,1.445633773);(67.01838972,0.469226446);(69.03403978,0.1249352742);(71.04968984,0.4402785419);(73.0289544,0.0597384802);(75.04460446,0.2559924174);(79.01838972,0.3482116205);(81.03403978,2.048538938);(83.01330434,0.0007171138);(83.04968984,0.7695053587);(95.04968984,10.62506718);(97.0289544,0.2265766186);(99.04460446,0.7005458392);(109.0289544,1.200620446);(125.0602545,77.22080613)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(17.03912516,0.1623407708);(27.0234751,0.3190405249);(31.01838972,0.1649437363);(41.03912516,0.3617561899);(43.01838972,0.37766915);(47.04968984,0.1454381201);(51.0234751,30.6088954);(53.03912516,19.63357413);(55.01838972,1.386674485);(57.03403978,0.4024827705);(59.04968984,0.04382255);(65.03912516,7.93003477);(67.01838972,3.473262979);(69.03403978,1.317890633);(71.04968984,0.4133212761);(73.0289544,0.2465829813);(75.04460446,0.1470508742);(79.01838972,5.196228311);(81.03403978,1.803222909);(83.01330434,0.1637406401);(83.04968984,0.9853236737);(95.04968984,7.792370178);(97.0289544,0.2144418755);(99.04460446,0.9566781462);(109.0289544,9.920223035);(125.0602545,5.832989883)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(15.0234751,0.0671135964);(25.00782503,0.0023644077);(29.00273965,0.0288145216);(31.01838972,0.0003705153);(39.0234751,0.003959903);(41.00273965,0.0803908337);(43.01838972,0.0184778802);(49.00782503,0.0212399284);(51.0234751,0.074972054);(53.00273965,0.018195889);(55.01838972,0.2756198735);(57.03403978,0.1442265183);(63.0234751,0.0128877341);(65.00273965,0.0072767876);(67.01838972,0.0683309662);(69.03403978,0.0471102935);(71.01330434,0.0484582822);(73.0289544,0.0189499551);(77.00273965,0.010219845);(79.01838972,0.039379244);(80.99765427,0.0011423982);(81.03403978,0.1464441109);(93.03403978,0.5182253541);(95.01330434,0.0265009758);(97.0289544,0.7051510719);(107.0133043,1.007254677);(123.0446045,96.60692238)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(15.0234751,0.1877104252);(25.00782503,0.0318836564);(29.00273965,0.0544251497);(31.01838972,0.0348544186);(39.0234751,0.0221847786);(41.00273965,0.1666407767);(43.01838972,0.0296926777);(49.00782503,1.628880473);(51.0234751,1.217689409);(53.00273965,0.1435730208);(55.01838972,0.1890947996);(57.03403978,0.0310035382);(63.0234751,0.1181676778);(65.00273965,1.067005532);(67.01838972,1.099030165);(69.03403978,0.1292456367);(71.01330434,0.0423062393);(73.0289544,0.0060361949);(77.00273965,0.8018279801);(79.01838972,1.141161518);(80.99765427,0.0401478327);(81.03403978,1.875462431);(93.03403978,3.232838384);(95.01330434,0.325521222);(97.0289544,1.546233918);(107.0133043,13.0178315);(123.0446045,71.81955065)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(15.0234751,0.2710766679);(25.00782503,0.3448724634);(29.00273965,0.1542047073);(31.01838972,0.1170351067);(39.0234751,0.2673746107);(41.00273965,3.943459245);(43.01838972,0.2375926561);(49.00782503,7.067959693);(51.0234751,11.27028135);(53.00273965,2.052977594);(55.01838972,2.471016581);(57.03403978,0.1392325113);(63.0234751,3.048322191);(65.00273965,5.087255142);(67.01838972,4.087679734);(69.03403978,0.4266332504);(71.01330434,0.9491988042);(73.0289544,0.1223333246);(77.00273965,8.934285016);(79.01838972,3.122956116);(80.99765427,0.5049006508);(81.03403978,2.265762624);(93.03403978,10.06183273);(95.01330434,0.073792065);(97.0289544,1.404069839);(107.0133043,28.30285646);(123.0446045,3.271038863)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(95.04914,6.77);(95.04914,6.77);(95.04914,6.77);(95.04914,6.77);(95.04914,6.77);(97.06479,8.66);(97.06479,8.66);(97.06479,8.66);(97.06479,8.66);(97.06479,8.66);(107.04914,18.65);(107.04914,18.65);(107.04914,18.65);(107.04914,18.65);(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	(39.02293,11.4);(51.02293,27.26);(53.03858,28.03);(63.02293,21.25);(65.03858,80.62);(81.03349,27.73);(81.03349,27.73);(81.03349,27.73);(95.04914,100.0);(95.04914,100.0);(95.04914,100.0);(95.04914,100.0);(95.04914,100.0);(97.06479,45.03);(97.06479,45.03);(97.06479,45.03);(97.06479,45.03);(97.06479,45.03);(107.04914,12.47);(107.04914,12.47);(107.04914,12.47);(107.04914,12.47);(125.05971,26.59);(125.05971,26.59);(125.05971,26.59);(125.05971,26.59);(125.05971,26.59);(125.05971,26.59);(125.05971,26.59)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,22.44);(43.01784,7.59);(45.03349,8.6);(45.03349,8.6);(51.02293,68.26);(53.03858,39.92);(63.02293,100.0);(65.03858,21.25);(81.03349,17.06);(81.03349,17.06);(81.03349,17.06)
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)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(49.00837,12.31);(51.02402,17.14);(79.01894,15.26);(79.01894,15.26);(93.03459,24.4);(93.03459,24.4);(93.03459,24.4);(93.03459,24.4);(93.03459,24.4);(95.05024,11.04);(95.05024,11.04);(107.01385,46.48);(107.01385,46.48);(107.01385,46.48);(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	(41.00329,87.23);(49.00837,55.64);(51.02402,82.78);(53.00329,23.48);(55.01894,21.33);(55.01894,21.33);(63.02402,28.89);(65.00329,100.0);(65.03967,56.08);(93.03459,47.35);(93.03459,47.35);(93.03459,47.35);(93.03459,47.35);(93.03459,47.35)

Food Sources

No food source information available

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 Guaiacol