PhytoHub: Showing entry for Catechol

Catechol

Identification

PhytoHub ID

PHUB000583

Name

Catechol

Systematic Name

Benzene-1,2-diol

Synonyms

1,2-Dihydroxybenzene
benzene-1,2-diol
brenzcatechin
Hydroxyphenol
Pyrocatechol

CAS Number

120-80-9

Average Mass

110.112

Monoisotopic Mass

110.036779433

Chemical Formula

C₆H₆O₂

IUPAC Name

benzene-1,2-diol

InChI Key

YCIMNLLNPGFGHC-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H

SMILES

OC1=C(O)C=CC=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 7.50e+01 g/l
LogS (ALOGPS): -0.17
LogP (ALOGPS): 0.74
Hydrogen Acceptors: 2
Hydrogen Donors: 2
Rotatable Bond Count: 0
Polar Surface Area: 40.46
Refractivity: 30.019799999999996
Polarizability: 10.692331813285529
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -6.287220763519361
pKa (strongest acidic): 9.342309260967141
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

ChEBI: 18135
PubChem: 289
Chemistry Dashboard: DTXSID3020257
KNApSAcK: C00002644
MetaboLights: MTBLC18135
Phenol-Explorer: 654
PeakForestCompound: 000449

Taxonomy as Food Phytochemical

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

Taxonomy as Metabolite

Metabolite Family: (Poly)phenol metabolites
Metabolite Class: Miscellaneous polyphenol metabolites
Metabolite Sub-class: Miscellaneous polyphenol metabolites

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Caffeic acid	Polyphenols	Phenolic acids	Hydroxycinnamic acids	Show Food Phytochemical
Black tea Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Green tea Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical

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", "Benzene and substituted derivatives", "Hydrocarbon derivatives", "Organooxygen compounds"]
External Descriptor Annotations: ["a catechol", "catechols"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Catechol", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound"]

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	(85.0,0.028028028);(86.0,0.006006006);(87.0,0.034034034);(88.0,0.009009009);(89.0,0.0580580581);(90.0,0.017017017);(91.0,0.1631631632);(92.0,0.0900900901);(93.0,0.04004004);(94.0,0.005005005);(95.0,0.024024024);(96.0,0.007007007);(97.0,0.012012012);(98.0,0.003003003);(99.0,0.007007007);(100.0,0.001001001);(101.0,0.011011011);(102.0,0.011011011);(103.0,0.0780780781);(104.0,0.019019019);(105.0,0.1081081081);(106.0,0.015015015);(107.0,0.04004004);(108.0,0.046046046);(109.0,0.016016016);(110.0,0.004004004);(111.0,0.007007007);(112.0,0.004004004);(113.0,0.009009009);(114.0,0.002002002);(115.0,0.0530530531);(116.0,0.01001001);(117.0,0.028028028);(118.0,0.006006006);(119.0,0.032032032);(120.0,0.012012012);(121.0,0.025025025);(122.0,0.005005005);(123.0,0.008008008);(124.0,0.001001001);(125.0,0.001001001);(127.0,0.002002002);(129.0,0.004004004);(130.0,0.005005005);(131.0,0.0880880881);(132.0,0.015015015);(133.0,0.0960960961);(134.0,0.017017017);(135.0,0.0790790791);(136.0,0.5775775776);(137.0,0.1181181181);(138.0,0.032032032);(139.0,0.005005005);(140.0,0.001001001);(141.0,0.002002002);(142.0,0.001001001);(143.0,0.007007007);(144.0,0.002002002);(145.0,0.011011011);(146.0,0.003003003);(147.0,0.1181181181);(148.0,0.024024024);(149.0,0.0910910911);(150.0,0.019019019);(151.0,0.6356356356);(152.0,0.0920920921);(153.0,0.033033033);(154.0,0.003003003);(155.0,0.002002002);(156.0,0.001001001);(157.0,0.003003003);(158.0,0.001001001);(159.0,0.002002002);(160.0,0.001001001);(161.0,0.015015015);(162.0,0.004004004);(163.0,0.028028028);(164.0,0.011011011);(165.0,0.016016016);(166.0,0.3683683684);(167.0,0.0640640641);(168.0,0.019019019);(169.0,0.004004004);(170.0,0.001001001);(175.0,0.001001001);(177.0,0.007007007);(178.0,0.002002002);(179.0,0.041041041);(180.0,0.009009009);(181.0,0.034034034);(182.0,0.012012012);(183.0,0.004004004);(191.0,0.001001001);(193.0,0.014014014);(194.0,0.003003003);(195.0,0.015015015);(196.0,0.003003003);(197.0,0.001001001);(207.0,0.003003003);(208.0,0.001001001);(209.0,0.015015015);(210.0,0.004004004);(211.0,0.001001001);(223.0,0.019019019);(224.0,0.004004004);(225.0,0.002002002);(237.0,0.012012012);(238.0,0.004004004);(239.0,0.4544544545);(240.0,0.1701701702);(241.0,0.0570570571);(242.0,0.012012012);(243.0,0.002002002);(244.0,0.001001001);(245.0,0.004004004);(246.0,0.004004004);(247.0,0.004004004);(248.0,0.004004004);(249.0,0.005005005);(250.0,0.005005005);(251.0,0.002002002);(252.0,0.001001001);(253.0,0.003003003);(254.0,1.0);(255.0,0.2422422422);(256.0,0.0980980981);(257.0,0.016016016);(258.0,0.002002002)
GC-MS	EI-B	positive	Not Available	View Spectrum	(51.0,3.71);(52.0,2.63);(53.0,8.72);(54.0,6.29);(55.0,8.49);(62.0,2.46);(63.0,16.73);(64.0,33.95);(65.0,2.81);(81.0,12.19);(82.0,11.66);(92.0,10.72);(109.0,19.87);(110.0,99.99);(111.0,6.94)
GC-MS	EI-B	positive	Not Available	View Spectrum	(38.0,11.0);(39.0,12.0);(40.0,1.9);(41.0,0.15);(42.0,2.0);(46.0,2.0);(49.0,2.2);(50.0,1.03);(51.0,10.2);(52.0,15.0);(53.0,14.8);(54.0,0.41);(55.0,9.2);(61.0,2.1);(62.0,5.7);(63.0,2.15);(64.0,38.5);(65.0,3.0);(66.0,2.2);(77.0,0.15);(79.0,2.0);(80.0,1.9);(81.0,14.3);(82.0,0.36);(91.0,2.0);(92.0,10.8);(109.0,3.5);(110.0,99.99);(111.0,6.4);(112.0,3.5)
GC-MS	EI-B	positive	Not Available	View Spectrum	(26.0,1.49);(27.0,4.35);(28.0,0.49);(29.0,1.96);(37.0,1.11);(38.0,2.44);(39.0,3.88);(40.0,0.32);(49.0,0.76);(50.0,2.63);(51.0,3.03);(52.0,2.25);(53.0,5.5);(54.0,2.06);(55.0,2.86);(61.0,0.73);(62.0,1.5);(63.0,9.68);(64.0,19.27);(65.0,1.48);(66.0,0.51);(79.0,0.44);(80.0,0.33);(81.0,8.3);(82.0,3.04);(92.0,6.55);(93.0,0.57);(109.0,1.89);(110.0,99.99);(111.0,7.26);(112.0,0.61)
GC-MS	EI-B	positive	Not Available	View Spectrum	(26.0,4.28);(27.0,10.37);(29.0,6.68);(37.0,3.56);(38.0,7.36);(39.0,11.04);(40.0,1.05);(42.0,1.95);(43.0,1.49);(46.0,1.28);(49.0,2.69);(50.0,9.3);(51.0,10.71);(52.0,7.76);(53.0,19.6);(54.0,6.22);(55.0,10.13);(61.0,2.55);(62.0,5.26);(63.0,28.34);(64.0,50.09);(65.0,4.78);(66.0,1.73);(77.0,1.26);(79.0,1.56);(80.0,1.02);(81.0,23.18);(82.0,6.56);(92.0,16.73);(93.0,1.86);(109.0,5.7);(110.0,99.99);(111.0,15.37)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,2.802803);(86.0,0.600601);(87.0,3.403403);(88.0,0.900901);(89.0,5.805806);(90.0,1.701702);(91.0,16.316316);(92.0,9.009009);(93.0,4.004004);(94.0,0.500501);(95.0,2.402402);(96.0,0.700701);(97.0,1.201201);(98.0,0.3003);(99.0,0.700701);(100.0,0.1001);(101.0,1.101101);(102.0,1.101101);(103.0,7.807808);(104.0,1.901902);(105.0,10.810811);(106.0,1.501502);(107.0,4.004004);(108.0,4.604605);(109.0,1.601602);(110.0,0.4004);(111.0,0.700701);(112.0,0.4004);(113.0,0.900901);(114.0,0.2002);(115.0,5.305305);(116.0,1.001001);(117.0,2.802803);(118.0,0.600601);(119.0,3.203203);(120.0,1.201201);(121.0,2.502503);(122.0,0.500501);(123.0,0.800801);(124.0,0.1001);(125.0,0.1001);(127.0,0.2002);(129.0,0.4004);(130.0,0.500501);(131.0,8.808809);(132.0,1.501502);(133.0,9.60961);(134.0,1.701702);(135.0,7.907908);(136.0,57.757758);(137.0,11.811812);(138.0,3.203203);(139.0,0.500501);(140.0,0.1001);(141.0,0.2002);(142.0,0.1001);(143.0,0.700701);(144.0,0.2002);(145.0,1.101101);(146.0,0.3003);(147.0,11.811812);(148.0,2.402402);(149.0,9.109109);(150.0,1.901902);(151.0,63.563564);(152.0,9.209209);(153.0,3.303303);(154.0,0.3003);(155.0,0.2002);(156.0,0.1001);(157.0,0.3003);(158.0,0.1001);(159.0,0.2002);(160.0,0.1001);(161.0,1.501502);(162.0,0.4004);(163.0,2.802803);(164.0,1.101101);(165.0,1.601602);(166.0,36.836837);(167.0,6.406406);(168.0,1.901902);(169.0,0.4004);(170.0,0.1001);(175.0,0.1001);(177.0,0.700701);(178.0,0.2002);(179.0,4.104104);(180.0,0.900901);(181.0,3.403403);(182.0,1.201201);(183.0,0.4004);(191.0,0.1001);(193.0,1.401401);(194.0,0.3003);(195.0,1.501502);(196.0,0.3003);(197.0,0.1001);(207.0,0.3003);(208.0,0.1001);(209.0,1.501502);(210.0,0.4004);(211.0,0.1001);(223.0,1.901902);(224.0,0.4004);(225.0,0.2002);(237.0,1.201201);(238.0,0.4004);(239.0,45.445445);(240.0,17.017017);(241.0,5.705706);(242.0,1.201201);(243.0,0.2002);(244.0,0.1001);(245.0,0.4004);(246.0,0.4004);(247.0,0.4004);(248.0,0.4004);(249.0,0.500501);(250.0,0.500501);(251.0,0.2002);(252.0,0.1001);(253.0,0.3003);(254.0,100.0);(255.0,24.224224);(256.0,9.80981);(257.0,1.601602);(258.0,0.2002)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,6.106106);(86.0,0.800801);(87.0,5.005005);(88.0,1.001001);(89.0,9.009009);(90.0,2.602603);(91.0,34.034034);(92.0,17.917918);(93.0,7.707708);(94.0,0.800801);(95.0,3.903904);(96.0,0.800801);(97.0,1.501502);(98.0,0.4004);(99.0,1.401401);(100.0,0.1001);(101.0,1.301301);(102.0,1.501502);(103.0,11.511512);(104.0,2.202202);(105.0,17.317317);(106.0,2.002002);(107.0,6.606607);(108.0,8.008008);(109.0,2.602603);(110.0,0.800801);(111.0,0.800801);(112.0,0.4004);(113.0,1.201201);(114.0,0.3003);(115.0,7.607608);(116.0,1.201201);(117.0,3.703704);(118.0,0.800801);(119.0,4.104104);(120.0,1.501502);(121.0,3.203203);(122.0,0.700701);(123.0,0.900901);(124.0,0.1001);(125.0,0.1001);(127.0,0.4004);(129.0,0.4004);(130.0,0.500501);(131.0,10.910911);(132.0,1.601602);(133.0,11.711712);(134.0,1.701702);(135.0,9.70971);(136.0,85.085085);(137.0,16.516517);(138.0,3.903904);(139.0,0.600601);(140.0,0.2002);(142.0,0.1001);(143.0,0.700701);(144.0,1.001001);(145.0,1.101101);(146.0,0.4004);(147.0,12.012012);(148.0,2.102102);(149.0,11.111111);(150.0,2.102102);(151.0,100.0);(152.0,12.912913);(153.0,4.204204);(154.0,0.3003);(155.0,0.1001);(156.0,0.1001);(157.0,0.3003);(158.0,0.2002);(159.0,0.2002);(160.0,1.001001);(161.0,1.701702);(162.0,0.4004);(163.0,2.602603);(164.0,0.900901);(165.0,1.501502);(166.0,51.451451);(167.0,10.11011);(168.0,2.502503);(169.0,0.500501);(170.0,0.1001);(171.0,0.1001);(172.0,0.2002);(173.0,0.1001);(175.0,0.2002);(177.0,0.600601);(178.0,0.2002);(179.0,3.703704);(180.0,0.900901);(181.0,3.303303);(182.0,2.402402);(183.0,0.600601);(184.0,0.1001);(189.0,0.1001);(191.0,0.2002);(192.0,0.1001);(193.0,1.301301);(194.0,0.3003);(195.0,1.401401);(196.0,0.3003);(197.0,0.2002);(206.0,0.1001);(207.0,0.4004);(208.0,0.1001);(209.0,1.201201);(210.0,0.3003);(211.0,0.1001);(212.0,0.1001);(222.0,0.1001);(223.0,1.601602);(224.0,0.4004);(225.0,0.2002);(229.0,0.1001);(235.0,0.1001);(236.0,0.1001);(237.0,1.001001);(238.0,0.500501);(239.0,53.053053);(240.0,13.513514);(241.0,4.804805);(242.0,0.900901);(243.0,0.2002);(244.0,0.1001);(245.0,0.3003);(246.0,0.4004);(247.0,0.4004);(248.0,0.4004);(249.0,0.4004);(250.0,0.500501);(251.0,0.2002);(253.0,0.4004);(254.0,82.582583);(255.0,19.81982);(256.0,7.607608);(257.0,1.201201);(258.0,0.3003);(259.0,0.1001);(261.0,0.1001);(262.0,0.1001);(273.0,0.1001);(277.0,0.1001);(286.0,0.1001);(288.0,0.1001);(289.0,0.1001);(300.0,0.1001);(301.0,0.1001);(303.0,0.1001);(331.0,0.1001);(360.0,0.1001);(367.0,0.1001);(379.0,0.1001);(380.0,0.1001);(415.0,0.1001);(416.0,0.1001);(452.0,0.1001);(474.0,0.1001);(492.0,0.1001);(495.0,0.1001);(496.0,0.1001)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(23.99945142,1.251794593);(25.00727602,1.014868494);(27.02292522,0.8697501299);(38.01510062,1.040823734);(39.02292522,3.666296508);(40.03074982,1.080845169);(41.03857442,0.7424328818);(47.99945142,1.464717145);(49.00727602,3.086532733);(50.01510062,1.752601303);(51.02292522,2.633794813);(52.03074982,1.796794017);(53.03857442,3.28186627);(54.04639902,1.096638109);(63.99436552,1.064296785);(65.00219012,0.9708507603);(66.01001472,1.549796274);(67.01783932,0.7649275156);(68.02566392,0.7994893096);(69.03348852,0.6533541242);(78.01001472,1.58992994);(79.01783932,1.620147131);(80.02566392,3.259472213);(81.03348852,2.631363943);(82.04131312,2.995797134);(94.00492882,0.899770878);(95.01275342,1.513564951);(108.020578,1.88563143);(109.0284026,5.60644244);(110.0362272,44.36266182);(111.0396302,3.052747456)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(39.02292522,2.115943025);(49.00727602,1.605397403);(51.02292522,1.26799946);(53.03857442,2.299117324);(59.03115062,0.7972401731);(71.03115062,1.373269086);(73.04679982,17.55453988);(74.04796012,1.502075908);(74.05462442,0.9594858968);(75.06244902,1.182689024);(89.04171392,1.374498384);(113.0417139,0.7693456763);(137.0417139,2.598450897);(139.0573631,0.7450108119);(141.0730123,1.01076951);(150.0495385,0.9833891582);(151.0573631,1.82113138);(152.0651877,1.084081436);(153.0730123,4.35494596);(165.0730123,1.050799119);(167.0522772,3.089240579);(180.0601018,1.017151843);(181.0679264,4.395065359);(182.075751,2.824452542);(183.0835756,2.328755247);(238.0839764,0.9241331605);(239.091801,6.21894286);(240.0935136,1.417930698);(253.1074502,1.227812697);(254.1152748,3.263094851);(255.1170727,0.7819872036)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(38.01510062,1.129137193);(39.02292522,5.076329255);(40.03074982,1.266334602);(41.03857442,1.084450303);(47.99945142,1.341790819);(49.00727602,2.436807736);(50.01510062,1.605514311);(51.02292522,1.913269359);(52.03074982,1.645998153);(53.03857442,2.495481064);(54.04639902,1.004602801);(66.01001472,1.005881268);(78.01001472,1.456495136);(79.01783932,1.408068535);(80.02566392,2.985921142);(81.03348852,2.308643532);(82.04131312,2.744374984);(95.01275342,1.386539075);(109.0284026,2.249366668);(110.0362272,41.33348811);(111.0396302,2.844299586)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(38.01510062,1.129137193);(39.02292522,5.076329255);(40.03074982,1.266334602);(41.03857442,1.084450303);(47.99945142,1.341790819);(49.00727602,2.436807736);(50.01510062,1.605514311);(51.02292522,1.913269359);(52.03074982,1.645998153);(53.03857442,2.495481064);(54.04639902,1.004602801);(66.01001472,1.005881268);(78.01001472,1.456495136);(79.01783932,1.408068535);(80.02566392,2.985921142);(81.03348852,2.308643532);(82.04131312,2.744374984);(95.01275342,1.386539075);(109.0284026,2.249366668);(110.0362272,41.33348811);(111.0396302,2.844299586)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(39.02292522,1.731645568);(49.00727602,1.13216403);(51.02292522,1.37481999);(53.03857442,1.742496203);(57.01550142,0.9826098134);(59.03115062,1.377663051);(65.00219012,0.7083315482);(71.03115062,1.352846192);(73.01041552,0.6620069236);(73.04679982,14.42141643);(74.04796012,1.233986327);(75.06244902,1.365039872);(79.01783932,1.140897806);(80.02566392,0.8798670023);(81.03348852,3.151137094);(89.04171392,0.9048416303);(108.020578,1.322660003);(109.0284026,5.30350584);(110.0362272,5.435703175);(111.0440518,2.939958015);(137.0417139,1.498676706);(139.0573631,2.582072486);(151.0573631,0.7620116523);(153.0730123,1.326372877);(154.0808369,0.8582090812);(166.0444526,1.133853289);(167.0522772,9.198881707);(168.054326,1.311628727);(181.0679264,1.506937872);(182.075751,4.2565708);(183.077907,0.6564894495)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(55.05422362,1.775478034);(57.06987282,2.641765947);(59.03115062,1.221536134);(59.08552202,0.8979459775);(109.0284026,4.474300221);(110.0362272,4.321006118);(111.0440518,4.269248396);(115.0937474,0.9158853405);(139.0573631,1.191557252);(153.036628,1.782086427);(166.0444526,1.002357195);(167.0522772,41.47369415);(168.054326,5.913554537);(168.0601018,2.32110447);(169.0512055,1.910917149);(169.0679264,2.01588722);(209.0992248,2.162874647)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(39.02292522,1.197928792);(49.00727602,1.048655588);(51.02292522,0.9645956212);(53.03857442,1.874823462);(55.05422362,1.963896547);(56.06204822,0.9666756015);(57.06987282,3.702123156);(59.08552202,1.195508674);(115.0937474,2.815657429);(131.0886615,0.95983501);(137.0417139,1.434521507);(149.0417139,0.9075881683);(165.036628,0.8871285627);(167.0522772,4.399022327);(193.1043107,1.114468561);(195.1199599,2.507994159);(207.1199599,0.9971761475);(223.0605026,2.323753085);(223.114874,4.295205728);(224.11726,0.8099105137);(224.1226986,0.8282286106);(225.0761518,7.332737457);(225.1305232,2.987137617);(226.0777731,1.587595763);(227.091801,3.306277645);(267.1230994,2.416767712);(281.1387486,5.276912307);(282.140687,1.385103839);(282.1465732,0.9490426034);(283.1543978,1.846088328);(323.1856962,2.46764617)
LC-MS/MS	Quattro_QQQ	Positive	low	View Spectrum	(65.168,24.375);(83.117,9.375);(93.064,100.0);(111.007,73.125)
LC-MS/MS	Quattro_QQQ	Positive	med	View Spectrum	(55.229,4.226);(64.262,6.108);(65.144,100.0);(93.088,11.719);(110.234,2.557);(111.054,8.026)
LC-MS/MS	Quattro_QQQ	Positive	high	View Spectrum	(53.207,7.0);(55.213,6.6);(62.919,11.5);(64.114,47.6);(65.152,100.0);(65.753,5.5);(92.01,8.3);(93.072,16.0);(108.407,4.7);(109.437,5.4);(110.195,13.8);(111.101,22.5)
LC-MS/MS	EI-B (VARIAN MAT-44)	Positive	Not Available	View Spectrum	(51.0,0.037037037);(52.0,0.026026026);(53.0,0.0870870871);(54.0,0.0630630631);(55.0,0.0850850851);(62.0,0.025025025);(63.0,0.1671671672);(64.0,0.3403403403);(65.0,0.028028028);(81.0,0.1221221221);(82.0,0.1171171171);(92.0,0.1071071071);(109.0,0.1991991992);(110.0,1.0);(111.0,0.0690690691)
LC-MS/MS	EI-B (Unknown)	Positive	Not Available	View Spectrum	(38.0,0.1101101101);(39.0,0.1201201201);(40.0,0.019019019);(41.0,0.002002002);(42.0,0.02002002);(46.0,0.02002002);(49.0,0.022022022);(50.0,0.01001001);(51.0,0.1021021021);(52.0,0.1501501502);(53.0,0.1481481481);(54.0,0.004004004);(55.0,0.0920920921);(61.0,0.021021021);(62.0,0.0570570571);(63.0,0.022022022);(64.0,0.3853853854);(65.0,0.03003003);(66.0,0.022022022);(77.0,0.002002002);(79.0,0.02002002);(80.0,0.019019019);(81.0,0.1431431431);(82.0,0.004004004);(91.0,0.02002002);(92.0,0.1081081081);(109.0,0.035035035);(110.0,1.0);(111.0,0.0640640641);(112.0,0.035035035)
LC-MS/MS	EI-B (HITACHI M-80)	Positive	Not Available	View Spectrum	(26.0,0.015015015);(27.0,0.044044044);(28.0,0.005005005);(29.0,0.02002002);(37.0,0.011011011);(38.0,0.024024024);(39.0,0.039039039);(40.0,0.003003003);(49.0,0.008008008);(50.0,0.026026026);(51.0,0.03003003);(52.0,0.023023023);(53.0,0.0550550551);(54.0,0.021021021);(55.0,0.029029029);(61.0,0.007007007);(62.0,0.015015015);(63.0,0.0970970971);(64.0,0.1931931932);(65.0,0.015015015);(66.0,0.005005005);(79.0,0.004004004);(80.0,0.003003003);(81.0,0.0830830831);(82.0,0.03003003);(92.0,0.0660660661);(93.0,0.006006006);(109.0,0.019019019);(110.0,1.0);(111.0,0.0730730731);(112.0,0.006006006)
LC-MS/MS	LC-ESI-QTOF (UPLC Q-Tof Premier, Waters)	Negative	Not Available	View Spectrum	(91.0189,0.03003003);(108.0217,0.1561561562);(109.029,1.0)
LC-MS/MS	LC-ESI-QTOF (UPLC Q-Tof Premier, Waters)	Negative	Not Available	View Spectrum	(81.0349,0.0970970971);(91.0183,0.2922922923);(108.0193,0.995995996);(109.029,1.0)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(91.0189,3.001933);(108.0217,15.565815);(109.029,100.0)
LC-MS/MS	LC-ESI-QTOF	negative	Not Available	View Spectrum	(81.0349,2.115);(91.0183,6.365);(108.0193,21.72);(109.029,21.8)
LC-MS/MS	Not Available	negative	Not Available	View Spectrum	(60.293964,0.050218);(62.034233,0.049783);(65.0382,0.303056);(65.590813,0.05582);(71.978302,0.05356);(73.007637,0.105896);(74.571922,0.051598);(81.033157,1.49487);(91.017418,0.887114);(91.489334,0.052301);(104.051529,0.05689);(108.020393,5.743469);(109.028214,100.0);(110.031525,3.448114);(111.078125,0.058015)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(108.02141,12.6);(109.02841,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(108.01475,10.1);(108.0197,13.1);(109.0259,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(91.02009,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(108.0245,7.3);(109.02698,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(80.0228,16.2);(108.0209,100.0);(109.0294,13.97)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(81.03191,5.2);(108.02049,6.5);(109.02822,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(108.02302,11.8);(109.02757,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(80.0224,1.42);(81.0305,18.43);(108.0211,49.37);(109.029,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(91.01645,10.2);(109.0273,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(81.0305,1.5);(108.0211,1.94);(109.0291,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(81.0349,9.7);(91.0183,29.2);(108.0193,99.63);(109.029,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(43.00949,14.7);(53.04342,10.2);(58.99187,1.7);(59.97009,14.5);(60.98353,13.9);(65.00225,6.4);(68.18314,1.8);(76.96937,100.0);(91.01784,29.7);(108.02353,58.9);(109.03067,18.8)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(30.47017,1.2);(32.51067,11.7);(33.60665,3.5);(42.99883,18.5);(60.97243,3.3);(71.03009,1.8);(76.96948,25.2);(78.98176,2.9);(90.99568,2.1);(94.96172,4.0);(108.02397,8.7);(109.03049,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(65.00227,2.13);(108.02004,100.0);(109.03182,78.58)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(40.87772,12.4);(42.03227,13.3);(43.0647,30.9);(55.05425,100.0);(56.04934,52.8);(62.14436,2.0);(65.03931,96.4);(66.04315,22.9);(70.06723,34.8);(82.05043,21.8);(83.06255,42.9);(93.05419,69.0);(94.07472,13.4)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.3686,2.4);(55.73641,3.0);(59.99182,3.6);(70.1891,4.4);(75.95995,2.5);(76.96859,100.0);(107.36446,8.5)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(53.03942,1.8);(81.0357,3.3);(91.02002,2.5);(108.02158,6.1);(109.03029,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.0241,9.0);(40.04222,18.0);(41.0487,66.5);(42.03447,78.4);(65.04181,100.0);(82.10934,6.5);(82.8478,6.1)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(80.0258,1.58);(81.0332,100.0);(82.0372,6.19);(93.0332,43.11);(109.0274,34.4);(111.0436,45.33)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(53.0381,2.02);(65.038,100.0);(81.033,52.03);(93.0328,8.32);(111.0442,5.07)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(55.05526,100.0);(65.0417,17.6);(69.07151,10.1);(70.06422,1.9);(83.05028,50.5);(84.35698,2.8);(93.06325,15.6);(96.06809,13.7);(111.04393,34.2)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(81.03316,1.49);(108.02039,5.74);(109.02821,100.0);(110.03152,3.45)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00424,5.5);(53.0401,16.1);(55.01801,1.4);(65.00398,3.9);(76.9701,1.5);(80.02628,9.4);(81.03554,8.3);(91.01859,28.4);(108.02227,91.0);(109.03032,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(53.0381,2.0);(65.038,100.0);(81.033,51.95);(93.0328,8.31);(111.0442,5.01)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(39.02469,64.4);(41.18139,2.5);(53.03843,85.1);(65.00393,100.0);(79.01839,17.4);(108.02052,36.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(81.03326,1.49);(91.01739,1.25);(100.92455,1.25);(108.02027,6.21);(109.02818,100.0);(110.03135,3.15);(115.91942,1.17);(116.91956,1.03)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(63.0231,37.39);(65.038,100.0)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(27.0234751,0.0001891218);(31.01838972,0.0125695465);(43.01838972,0.0285532927);(45.03403978,0.0032036606);(51.0234751,0.143076272);(53.03912516,0.0622691074);(55.01838972,0.0739770787);(55.05477522,0.0268571093);(57.03403978,0.1051412853);(67.01838972,0.0968536473);(69.03403978,0.0722316106);(79.01838972,0.2711677057);(81.03403978,0.4129743614);(83.01330434,0.0557568097);(85.0289544,0.0447115478);(111.0446045,98.59046784)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(27.0234751,0.0031399871);(31.01838972,0.2723828391);(43.01838972,0.3421686361);(45.03403978,0.2653872589);(51.0234751,2.192539709);(53.03912516,1.49544366);(55.01838972,0.3494156645);(55.05477522,1.783379331);(57.03403978,0.2765522337);(67.01838972,0.7439680673);(69.03403978,0.3393362352);(79.01838972,1.363406487);(81.03403978,5.655204546);(83.01330434,0.2636363883);(85.0289544,0.2040251424);(111.0446045,84.45001381)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,0.70997551);(31.01838972,0.0834388662);(43.01838972,0.2453132836);(45.03403978,0.0500918601);(51.0234751,39.89240939);(53.03912516,23.36885129);(55.01838972,1.396777105);(55.05477522,11.78519278);(57.03403978,1.16145274);(67.01838972,3.561791783);(69.03403978,1.112877255);(79.01838972,4.362023012);(81.03403978,2.455808179);(83.01330434,0.5474950017);(85.0289544,0.2429227376);(111.0446045,9.023579209)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(25.00782503,0.0044904986);(29.00273965,0.0007989263);(41.00273965,0.1549782829);(43.01838972,0.044230723);(49.00782503,0.099945393);(51.0234751,0.2348014394);(53.00273965,0.0427132248);(53.03912516,0.0726865978);(55.01838972,0.0315400784);(56.99765427,0.0252067949);(65.00273965,0.0270965355);(67.01838972,0.1468271886);(77.00273965,0.0249546667);(79.01838972,0.1762205199);(80.99765427,0.0271153373);(83.01330434,0.1697583607);(109.0289544,98.71663543)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(25.00782503,0.0427578863);(29.00273965,0.0014195623);(41.00273965,0.2330733084);(43.01838972,0.0250920728);(49.00782503,1.387972934);(51.0234751,2.327932777);(53.00273965,0.2279110138);(53.03912516,0.7897452558);(55.01838972,0.3510383029);(56.99765427,0.0265575273);(65.00273965,0.5729833191);(67.01838972,1.399050441);(77.00273965,0.6589176947);(79.01838972,0.4638207837);(80.99765427,0.4031255946);(83.01330434,0.4931749327);(109.0289544,90.59542659)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(25.00782503,0.2872901016);(29.00273965,0.4280218568);(41.00273965,4.149182147);(43.01838972,0.4430546395);(49.00782503,7.391207865);(51.0234751,14.75859232);(53.00273965,1.893803917);(53.03912516,2.989231387);(55.01838972,2.311155285);(56.99765427,0.6639649131);(65.00273965,5.506745199);(67.01838972,6.049872942);(77.00273965,4.777496589);(79.01838972,9.349610776);(80.99765427,0.7165543234);(83.01330434,1.236071651);(109.0289544,37.04814409)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(109.0295,100.0);(109.0295,100.0);(109.0295,100.0);(109.0295,100.0);(109.0295,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(53.03967,5.83);(109.0295,100.0);(109.0295,100.0);(109.0295,100.0);(109.0295,100.0);(109.0295,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,100.0);(65.00329,28.35);(67.01894,7.13)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(65.03858,52.85);(83.04914,43.21);(111.04406,100.0);(111.04406,100.0);(111.04406,100.0);(111.04406,100.0);(111.04406,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(65.03858,100.0);(83.04914,18.22)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,100.0);(51.02293,31.54);(53.03858,38.54);(63.02293,29.26);(65.03858,80.66)

Food Sources

	Name	Group
	Coffee	Coffee and coffee products	Publications	Show
	Strawberry	Fruit, Berries	Publications	Show

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Caffeic acid	American cranberry	Fruit, Berries	Publications	Show
Caffeic acid	Apple	Fruit, Pomes	Publications	Show
Caffeic acid	Apple juice	Beverages, Non-alcoholic	Publications	Show
Caffeic acid	Beer	Beverages, Alcoholic	Publications	Show
Caffeic acid	Blackberry	Fruit, Berries	Publications	Show
Caffeic acid	Blueberry	Fruit, Berries	Publications	Show
Caffeic acid	Broccoli	Vegetables, Cabbages	Publications	Show
Caffeic acid	Carrot	Vegetables, Root vegetables	Publications	Show
Caffeic acid	Cider	Beverages, Alcoholic	Publications	Show
Caffeic acid	Coffee	Coffee and coffee products	Publications	Show
Caffeic acid	Common wheat	Cereals and cereal products	Publications	Show
Caffeic acid	Eggplant	Vegetables, Fruit vegetables	Publications	Show
Caffeic acid	European cranberry	Fruit, Berries	Publications	Show
Caffeic acid	European plum	Fruit, Drupes	Publications	Show
Caffeic acid	Mate	Teas and herbal teas	Publications	Show
Caffeic acid	Olive, black	Fruit, Drupes	Publications	Show
Caffeic acid	Olive, green	Fruit, Drupes	Publications	Show
Caffeic acid	Pear	Fruit, Pomes	Publications	Show
Caffeic acid	Strawberry	Fruit, Berries	Publications	Show
Caffeic acid	Sweet cherry	Fruit, Drupes	Publications	Show
Caffeic acid	Tomato	Vegetables, Fruit vegetables	Publications	Show
Caffeic acid	White wine grape	Fruit, Berries	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
Caffeic acid	Catechol	human	Not Available	gut microbiota metabolite	Not Available	Not Available	Not Available	C₆H₆O₂	110.036779433		Publications
Black tea Flavan-3-ols	Catechol	human	urine	gut microbiota metabolite	Not Available	Not Available	<1%	C₆H₆O₂	110.036779433	Detailed Intervention Studies	Publications
Green tea Flavan-3-ols	Catechol	human	urine	gut microbiota metabolite	Not Available	Not Available	<1%	C₆H₆O₂	110.036779433	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Catechol