metabolite

Showing entry for Kynurenine

Identification

PhytoHub ID
PHUB002958
Name
Kynurenine
Systematic Name
Not Available
Synonyms
  • 2-amino-4-(2-aminophenyl)-4-oxobutanoic acid
CAS Number
Not Available
Average Mass
208.217
Monoisotopic Mass
208.084792254
Chemical Formula
C10H12N2O3
IUPAC Name
Not Available
InChI Key
YGPSJZOEDVAXAB-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)
SMILES
NC(CC(=O)C1=CC=CC=C1N)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
Not Available
Hydrogen Donors
Not Available
Rotatable Bond Count
Not Available
Polar Surface Area
Not Available
Refractivity
Not Available
Polarizability
Not Available
Formal Charge
Not Available
Physiological Charge
Not Available
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
Not Available
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

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

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Broccoli and mustard glucosinolatesN-containing compoundsGlucosinolatesNot AvailableShow Food Phytochemical

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
GC-MSGC-MSNot AvailableNot AvailableView Spectrum(70.0,0.074);(71.0,0.033);(72.0,0.125);(76.0,0.107);(77.0,0.103);(78.0,0.045);(83.0,0.049);(84.0,0.062);(85.0,0.084);(87.0,0.019);(89.0,0.028);(91.0,0.037);(92.0,0.017);(93.0,0.039);(95.0,0.003);(96.0,0.005);(97.0,0.007);(99.0,0.02);(100.0,0.363);(101.0,0.113);(102.0,0.069);(103.0,0.119);(104.0,0.03);(105.0,0.025);(107.0,0.029);(111.0,0.012);(113.0,0.019);(115.0,0.08);(116.0,0.054);(117.0,0.08);(118.0,0.225);(119.0,0.051);(122.0,0.008);(125.0,0.011);(128.0,0.035);(130.0,0.191);(131.0,0.153);(132.0,0.098);(133.0,0.113);(134.0,0.099);(135.0,0.02);(136.0,0.015);(137.0,0.016);(140.0,0.005);(141.0,0.003);(142.0,0.038);(143.0,0.034);(144.0,0.01);(145.0,0.034);(146.0,0.221);(150.0,0.104);(151.0,0.039);(157.0,0.008);(158.0,0.016);(159.0,0.014);(160.0,0.099);(162.0,0.078);(163.0,0.012);(166.0,0.016);(170.0,0.023);(172.0,0.041);(173.0,0.012);(174.0,0.169);(175.0,0.046);(176.0,0.038);(177.0,0.009);(178.0,0.013);(179.0,0.016);(183.0,0.008);(184.0,0.016);(185.0,0.025);(187.0,0.01);(188.0,0.039);(189.0,0.016);(190.0,0.246);(191.0,0.066);(192.0,0.103);(195.0,0.012);(196.0,0.006);(199.0,0.009);(200.0,0.021);(201.0,0.074);(203.0,0.018);(204.0,0.028);(205.0,0.02);(206.0,0.007);(208.0,0.027);(210.0,0.006);(213.0,0.013);(214.0,0.015);(215.0,0.018);(216.0,0.064);(217.0,0.147);(218.0,1.0);(219.0,0.216);(220.0,0.044);(221.0,0.021);(231.0,0.011);(232.0,0.035);(234.0,0.007);(245.0,0.015);(246.0,0.014);(248.0,0.013);(260.0,0.007);(263.0,0.009);(265.0,0.011);(271.0,0.007);(275.0,0.002);(277.0,0.019);(279.0,0.009);(280.0,0.041);(281.0,0.008);(285.0,0.003);(287.0,0.01);(288.0,0.013);(289.0,0.09);(290.0,0.623);(291.0,0.266);(292.0,0.105);(293.0,0.026);(294.0,0.014);(301.0,0.019);(305.0,0.014);(306.0,0.006);(307.0,0.015);(317.0,0.011);(318.0,0.01);(319.0,0.005);(342.0,0.007);(377.0,0.018);(378.0,0.037);(379.0,0.713);(380.0,0.334);(381.0,0.147);(392.0,0.014);(393.0,0.003)
GC-MSGC-MSNot AvailableNot AvailableView Spectrum(70.0,0.027);(71.0,0.014);(72.0,0.025);(76.0,0.052);(77.0,0.055);(78.0,0.01);(79.0,0.014);(80.0,0.002);(81.0,0.002);(82.0,0.002);(83.0,0.005);(84.0,0.01);(85.0,0.013);(86.0,0.021);(87.0,0.025);(88.0,0.007);(89.0,0.029);(90.0,0.027);(91.0,0.068);(92.0,0.042);(93.0,0.021);(94.0,0.007);(95.0,0.005);(96.0,0.003);(97.0,0.002);(98.0,0.002);(99.0,0.005);(100.0,0.007);(101.0,0.01);(102.0,0.014);(103.0,0.017);(104.0,0.008);(105.0,0.022);(106.0,0.009);(107.0,0.007);(108.0,0.002);(109.0,0.001);(110.0,0.005);(111.0,0.001);(113.0,0.001);(114.0,0.006);(115.0,0.011);(116.0,0.019);(117.0,0.05);(118.0,0.091);(119.0,0.037);(120.0,0.155);(121.0,0.022);(122.0,0.004);(123.0,0.002);(124.0,0.001);(125.0,0.002);(126.0,0.001);(127.0,0.001);(128.0,0.009);(129.0,0.01);(130.0,0.112);(131.0,0.045);(132.0,0.048);(133.0,0.037);(134.0,0.088);(135.0,0.022);(136.0,0.015);(137.0,0.002);(138.0,0.001);(141.0,0.001);(142.0,0.003);(143.0,0.009);(144.0,0.049);(145.0,0.063);(146.0,0.097);(150.0,0.068);(151.0,0.011);(152.0,0.008);(153.0,0.002);(154.0,0.001);(156.0,0.004);(157.0,0.001);(158.0,0.009);(159.0,0.006);(160.0,0.012);(161.0,0.016);(162.0,0.018);(163.0,0.008);(164.0,0.008);(165.0,0.007);(166.0,0.002);(169.0,0.001);(170.0,0.002);(171.0,0.003);(172.0,0.01);(173.0,0.005);(174.0,0.139);(175.0,0.03);(176.0,0.039);(177.0,0.008);(178.0,0.013);(179.0,0.003);(180.0,0.001);(182.0,0.001);(183.0,0.002);(184.0,0.005);(185.0,0.003);(186.0,0.004);(187.0,0.002);(188.0,0.006);(189.0,0.005);(190.0,0.007);(191.0,0.015);(192.0,1.0);(193.0,0.17);(194.0,0.048);(195.0,0.004);(196.0,0.001);(197.0,0.001);(199.0,0.001);(200.0,0.001);(201.0,0.004);(202.0,0.071);(203.0,0.016);(204.0,0.012);(205.0,0.007);(206.0,0.01);(207.0,0.023);(208.0,0.028);(209.0,0.007);(210.0,0.002);(211.0,0.004);(214.0,0.001);(215.0,0.001);(216.0,0.005);(217.0,0.014);(218.0,0.16);(219.0,0.052);(220.0,0.017);(221.0,0.036);(222.0,0.009);(223.0,0.007);(224.0,0.001);(225.0,0.001);(229.0,0.002);(230.0,0.004);(231.0,0.003);(232.0,0.006);(233.0,0.019);(234.0,0.007);(235.0,0.079);(236.0,0.017);(237.0,0.005);(238.0,0.001);(245.0,0.009);(246.0,0.015);(247.0,0.015);(248.0,0.006);(249.0,0.001);(250.0,0.001);(258.0,0.0);(261.0,0.003);(262.0,0.026);(263.0,0.007);(264.0,0.004);(265.0,0.003);(266.0,0.004);(267.0,0.007);(276.0,0.001);(277.0,0.0);(278.0,0.0);(279.0,0.002);(280.0,0.001);(281.0,0.029);(290.0,0.007);(291.0,0.003);(292.0,0.003);(293.0,0.002);(299.0,0.002);(304.0,0.001);(307.0,0.001);(319.0,0.004);(320.0,0.042);(321.0,0.012);(322.0,0.005);(323.0,0.001);(324.0,0.001);(327.0,0.006);(330.0,0.0);(334.0,0.012);(335.0,0.011);(336.0,0.004);(337.0,0.01);(338.0,0.004);(339.0,0.002);(341.0,0.008);(351.0,0.003);(352.0,0.023);(353.0,0.007);(354.0,0.003);(355.0,0.017);(356.0,0.009);(372.0,0.001);(378.0,0.001);(387.0,0.001);(405.0,0.001);(444.0,0.0);(499.0,0.001);(500.0,0.001);(538.0,0.001);(549.0,0.0);(572.0,0.001)
GC-MSGC-MSNot AvailableNot AvailableView Spectrum(70.0,0.042);(71.0,0.016);(72.0,0.075);(76.0,0.069);(77.0,0.067);(78.0,0.013);(79.0,0.016);(80.0,0.005);(81.0,0.004);(82.0,0.005);(83.0,0.01);(84.0,0.029);(85.0,0.016);(86.0,0.041);(87.0,0.016);(88.0,0.011);(89.0,0.04);(90.0,0.034);(91.0,0.088);(92.0,0.05);(93.0,0.021);(94.0,0.008);(95.0,0.009);(96.0,0.005);(97.0,0.004);(98.0,0.01);(99.0,0.009);(100.0,0.257);(101.0,0.046);(102.0,0.041);(103.0,0.046);(104.0,0.015);(105.0,0.034);(106.0,0.015);(107.0,0.006);(108.0,0.004);(109.0,0.004);(110.0,0.003);(111.0,0.002);(112.0,0.002);(113.0,0.004);(114.0,0.056);(115.0,0.046);(116.0,0.03);(117.0,0.088);(118.0,0.368);(119.0,0.07);(120.0,0.092);(121.0,0.021);(122.0,0.007);(123.0,0.005);(124.0,0.002);(125.0,0.001);(126.0,0.002);(127.0,0.002);(128.0,0.017);(129.0,0.014);(130.0,0.15);(131.0,0.075);(132.0,0.101);(133.0,0.095);(134.0,0.145);(135.0,0.044);(136.0,0.018);(137.0,0.004);(138.0,0.001);(139.0,0.001);(140.0,0.002);(141.0,0.002);(142.0,0.012);(143.0,0.016);(144.0,0.035);(145.0,0.117);(146.0,0.105);(150.0,0.16);(151.0,0.026);(152.0,0.025);(153.0,0.005);(154.0,0.005);(155.0,0.003);(156.0,0.011);(157.0,0.005);(158.0,0.026);(159.0,0.013);(160.0,0.033);(161.0,0.016);(162.0,0.035);(163.0,0.021);(164.0,0.016);(165.0,0.018);(166.0,0.005);(167.0,0.002);(168.0,0.001);(169.0,0.002);(170.0,0.005);(171.0,0.007);(172.0,0.027);(173.0,0.009);(174.0,0.31);(175.0,0.069);(176.0,0.078);(177.0,0.017);(178.0,0.021);(179.0,0.005);(180.0,0.003);(181.0,0.002);(182.0,0.003);(183.0,0.002);(184.0,0.009);(185.0,0.006);(186.0,0.009);(187.0,0.007);(188.0,0.022);(189.0,0.008);(190.0,0.023);(191.0,0.048);(192.0,1.0);(193.0,0.179);(194.0,0.058);(195.0,0.008);(196.0,0.001);(197.0,0.001);(198.0,0.002);(199.0,0.004);(200.0,0.005);(201.0,0.038);(202.0,0.124);(203.0,0.037);(204.0,0.021);(205.0,0.009);(206.0,0.013);(207.0,0.018);(208.0,0.116);(209.0,0.023);(210.0,0.007);(211.0,0.001);(212.0,0.001);(213.0,0.001);(214.0,0.003);(215.0,0.02);(216.0,0.054);(217.0,0.144);(218.0,0.81);(219.0,0.253);(220.0,0.077);(221.0,0.015);(222.0,0.004);(223.0,0.002);(224.0,0.001);(225.0,0.001);(226.0,0.0);(227.0,0.003);(228.0,0.001);(229.0,0.009);(230.0,0.009);(231.0,0.006);(232.0,0.044);(233.0,0.033);(234.0,0.013);(235.0,0.019);(236.0,0.006);(237.0,0.002);(238.0,0.001);(239.0,0.001);(240.0,0.0);(241.0,0.001);(242.0,0.001);(243.0,0.001);(244.0,0.003);(245.0,0.017);(246.0,0.02);(247.0,0.01);(248.0,0.006);(249.0,0.003);(250.0,0.002);(251.0,0.001);(252.0,0.001);(253.0,0.001);(254.0,0.001);(255.0,0.001);(256.0,0.001);(257.0,0.002);(258.0,0.001);(259.0,0.002);(260.0,0.002);(261.0,0.004);(262.0,0.014);(263.0,0.006);(264.0,0.043);(265.0,0.012);(266.0,0.007);(267.0,0.003);(268.0,0.002);(269.0,0.001);(270.0,0.001);(271.0,0.001);(272.0,0.001);(273.0,0.002);(274.0,0.002);(275.0,0.002);(276.0,0.003);(277.0,0.003);(278.0,0.004);(279.0,0.006);(280.0,0.005);(281.0,0.003);(282.0,0.002);(283.0,0.001);(284.0,0.001);(285.0,0.001);(286.0,0.001);(287.0,0.001);(288.0,0.001);(289.0,0.008);(290.0,0.014);(291.0,0.03);(292.0,0.012);(293.0,0.005);(294.0,0.002);(295.0,0.001);(296.0,0.0);(297.0,0.0);(298.0,0.0);(299.0,0.001);(300.0,0.0);(301.0,0.003);(302.0,0.003);(303.0,0.003);(304.0,0.007);(305.0,0.017);(306.0,0.013);(307.0,0.412);(308.0,0.123);(309.0,0.05);(310.0,0.01);(311.0,0.002);(312.0,0.001);(313.0,0.001);(314.0,0.0);(315.0,0.001);(316.0,0.001);(317.0,0.003);(318.0,0.005);(319.0,0.042);(320.0,0.042);(321.0,0.014);(322.0,0.005);(323.0,0.001);(324.0,0.001);(325.0,0.0);(326.0,0.001);(327.0,0.001);(328.0,0.0);(329.0,0.0);(330.0,0.0);(331.0,0.0);(332.0,0.0);(333.0,0.002);(334.0,0.058);(335.0,0.026);(336.0,0.01);(337.0,0.004);(338.0,0.001);(339.0,0.0);(341.0,0.001);(342.0,0.0);(343.0,0.0);(344.0,0.0);(345.0,0.0);(346.0,0.0);(349.0,0.0);(350.0,0.0);(351.0,0.0);(352.0,0.006);(353.0,0.001);(354.0,0.0);(355.0,0.001);(356.0,0.0);(357.0,0.0);(358.0,0.0);(359.0,0.001);(360.0,0.0);(361.0,0.0);(362.0,0.0);(363.0,0.001);(364.0,0.001);(365.0,0.001);(366.0,0.0);(367.0,0.0);(368.0,0.0);(369.0,0.0);(370.0,0.0);(371.0,0.0);(372.0,0.0);(373.0,0.001);(374.0,0.0);(375.0,0.0);(376.0,0.0);(377.0,0.0);(378.0,0.001);(379.0,0.001);(380.0,0.001);(381.0,0.003);(382.0,0.001);(383.0,0.001);(384.0,0.0);(385.0,0.0);(386.0,0.0);(387.0,0.001);(388.0,0.0);(389.0,0.0);(390.0,0.0);(391.0,0.001);(392.0,0.002);(393.0,0.002);(394.0,0.001);(395.0,0.0);(396.0,0.0);(397.0,0.0);(398.0,0.0);(400.0,0.0);(401.0,0.0);(402.0,0.0);(403.0,0.0);(406.0,0.001);(407.0,0.001);(408.0,0.001);(409.0,0.002);(410.0,0.001);(411.0,0.0);(420.0,0.0);(421.0,0.0);(422.0,0.0);(423.0,0.006);(424.0,0.135);(425.0,0.057);(426.0,0.026);(427.0,0.007);(428.0,0.002);(429.0,0.001)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(26.00252462,0.6697896947);(28.01817382,2.297475044);(30.03382302,1.902313472);(42.03382302,1.380772773);(43.98927962,0.8553901222);(44.04947222,0.8917748737);(44.99710422,6.072130462);(47.01275342,0.7002581736);(56.01308792,0.8675461637);(72.00800202,0.701096759);(73.01582662,0.5883252282);(74.02365122,2.538198704);(78.03382302,0.6406655094);(88.03930042,0.9611392427);(93.05729682,0.8024612938);(119.0365617,1.549258098);(120.0443863,35.71116335);(121.0474983,2.975058523);(121.0522109,1.563351339);(122.0600355,0.6704192984);(133.0522109,0.9908443474);(134.0600355,1.230286751);(135.0678601,0.8029058819);(136.0756847,0.6006430622);(161.0709333,1.621257537);(162.0787579,1.175164087);(163.0865825,3.028101506);(164.0944071,0.8421983821);(190.073672,0.9726718858);(191.0814966,0.8822487523);(208.0842353,0.6873473318)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(26.00252462,0.6697896947);(28.01817382,2.297475044);(30.03382302,1.902313472);(42.03382302,1.380772773);(43.98927962,0.8553901222);(44.04947222,0.8917748737);(44.99710422,6.072130462);(47.01275342,0.7002581736);(56.01308792,0.8675461637);(72.00800202,0.701096759);(73.01582662,0.5883252282);(74.02365122,2.538198704);(78.03382302,0.6406655094);(88.03930042,0.9611392427);(93.05729682,0.8024612938);(119.0365617,1.549258098);(120.0443863,35.71116335);(121.0474983,2.975058523);(121.0522109,1.563351339);(122.0600355,0.6704192984);(133.0522109,0.9908443474);(134.0600355,1.230286751);(135.0678601,0.8029058819);(136.0756847,0.6006430622);(161.0709333,1.621257537);(162.0787579,1.175164087);(163.0865825,3.028101506);(164.0944071,0.8421983821);(190.073672,0.9726718858);(191.0814966,0.8822487523);(208.0842353,0.6873473318)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(28.01817382,2.487801097);(30.03382302,2.131919162);(44.99710422,0.8103274065);(59.03115062,0.6054284672);(71.03115062,0.6841585823);(73.04679982,5.543145382);(74.02365122,1.421522369);(74.05462442,0.5448735977);(75.02606472,1.845019337);(89.04171392,2.53719635);(90.04953852,1.006209329);(91.05736312,0.8868046704);(93.05729682,0.5946035634);(117.036628,2.735577524);(119.0365617,0.570202588);(120.0443863,13.71685881);(121.0474983,1.142736721);(121.0522109,0.7058239579);(133.0522109,0.5772133936);(134.0600355,0.5940028769);(144.0475258,0.8507945461);(146.063175,3.301891445);(160.0788242,0.6802516719);(161.0709333,0.9213769598);(163.0865825,23.14228605);(164.0895627,2.548505714);(188.0737383,0.5648968415);(191.0814966,2.51307949);(209.0920599,0.6097473357);(263.1210204,0.6655428778);(265.1002853,1.040794414)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(44.99710422,4.804376472);(59.03115062,0.7382634856);(71.03115062,1.360098888);(73.04679982,8.785484643);(74.04204842,0.7114868241);(74.04796012,0.7517408555);(74.05462442,0.7430469221);(75.06244902,1.389266932);(88.05769762,1.35638339);(93.05729682,0.629418977);(100.0576976,0.9435262934);(114.0733468,0.8360807791);(116.088996,0.691573198);(119.0365617,1.215176925);(120.0443863,30.65423612);(121.0474983,2.553771367);(121.0522109,1.226231107);(133.0522109,0.6171699924);(135.0678601,0.6346561698);(145.0553504,0.8372984467);(146.063175,1.436955826);(160.0788242,0.7625364822);(208.0842353,0.6693417677);(219.0948079,1.118456712);(233.1104571,0.9987078283);(234.1182817,0.8160718161);(235.1261063,2.053010112);(236.1339309,1.061541533);(262.1131958,0.8914204421);(263.1210204,1.434224173);(265.1002853,1.070847776)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(27.02292522,1.197820248);(39.02292522,1.113227953);(44.99710422,3.725166148);(51.02292522,1.048894362);(53.03857442,1.107874913);(73.04679982,3.730475105);(74.02365122,4.96002773);(88.03930042,2.912333439);(112.0576976,1.221841482);(114.0733468,1.046536206);(116.0342145,1.13686406);(116.088996,0.8950239451);(120.0443863,2.36447266);(136.0576976,1.187377525);(138.0733468,1.247089945);(140.088996,1.420887447);(148.0576976,0.9480975578);(150.0733468,2.302404123);(163.0865825,1.165039999);(176.0526117,1.141332197);(178.0682609,0.9604030584);(190.0682609,1.495809088);(192.0839101,4.213176519);(207.0764107,0.9097483743);(219.0948079,1.782297794);(233.1104571,1.116912578);(234.1182817,0.9751885273);(235.1261063,2.625868116);(236.1339309,0.927210613);(263.1210204,1.416432007);(265.1002853,1.805211877)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(28.01817382,0.9528832631);(55.05422362,0.7249124839);(57.06987282,1.22830788);(59.03115062,1.427753145);(73.01041552,1.130323957);(74.02365122,1.51625465);(75.02606472,5.102772303);(77.04171392,0.8694818012);(103.0209788,1.873318285);(115.0937474,0.7526523991);(120.0443863,10.74445338);(121.0474983,0.8951088287);(121.0522109,0.9061369031);(122.0600355,0.7168017679);(130.0318766,1.72579043);(131.0886615,1.149603455);(132.0475258,2.509766428);(146.063175,0.8117253126);(159.0835756,0.7172946178);(161.0709333,1.020324224);(163.0865825,18.58702797);(164.0895627,2.046865503);(164.0944071,0.8521128243);(165.1022317,1.346120841);(188.1101226,1.220360351);(191.0814966,3.289713288);(207.0764107,1.341018101);(209.0920599,1.46095918);(264.0924607,0.9350899926);(265.1002853,1.752077635);(266.1081099,0.7893001086)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(44.99710422,3.988009713);(47.01275342,0.9573987088);(55.05422362,0.8225295289);(57.06987282,1.570312238);(59.03115062,2.363867437);(68.04947222,0.6190066535);(74.04204842,1.481052704);(115.0937474,1.308636938);(119.0365617,0.904762271);(120.0443863,25.03663627);(121.0474983,2.085775179);(121.0522109,1.336641673);(122.0600355,2.107953415);(130.0318766,1.385921589);(132.0475258,1.169989352);(134.0600355,0.7511463618);(146.063175,0.8427512284);(163.0865825,1.165943149);(188.1101226,0.7100722504);(192.0655129,1.547074218);(207.0764107,1.521663198);(219.0948079,3.509897687);(220.0969043,0.6449280527);(221.1104571,3.520416378);(222.1125603,0.6479170986);(247.089722,0.5849367686);(265.1002853,2.03346403);(266.1081099,0.5412694439);(277.1730539,1.358912398);(305.167968,1.033492927);(307.1472329,0.6901176889)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(27.02292522,0.6226106262);(39.02292522,0.7074391783);(44.99710422,4.012810839);(53.03857442,0.6478003181);(55.05422362,0.8191142867);(57.06987282,1.175901638);(59.03115062,0.7775103973);(72.00800202,0.7255713931);(74.02365122,3.806399072);(88.03930042,2.339069169);(116.0342145,1.027605079);(120.0443863,2.073622653);(150.0733468,1.441891207);(163.0865825,1.69128265);(176.0526117,3.045056151);(178.0682609,5.120313397);(179.0702844,0.8050728878);(182.1359436,0.8259572085);(207.0764107,1.867611125);(209.0920599,0.993748131);(219.0948079,3.684124882);(220.0969043,0.6769415231);(221.1104571,4.887103357);(222.1125603,0.8994498059);(234.1308577,2.172150807);(251.0846361,0.8350735201);(265.1002853,2.182069654);(267.1159345,1.794251307);(277.1730539,1.903122538);(305.167968,0.9710685281);(307.1472329,1.43799919)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(38.3957,1.4);(72.00883,6.0);(77.04012,4.3);(92.04921,30.9);(102.036,3.8);(116.04994,22.0);(131.03757,3.2);(144.04548,100.0);(145.03109,1.6)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(43.01834,3.9);(44.05022,4.3);(46.02922,7.8);(71.01359,2.5);(74.02503,51.2);(77.03989,7.4);(91.05611,8.4);(92.05079,4.7);(94.06664,99.3);(99.00903,18.8);(104.05114,10.7);(117.05923,2.8);(118.06716,58.8);(120.0459,55.9);(128.04978,4.6);(132.04565,25.3);(136.07742,39.4);(146.06154,100.0);(150.0562,13.1);(174.05669,43.6);(192.06609,1.9)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(43.0186,9.1);(46.02949,9.2);(53.00323,7.1);(65.03994,51.1);(71.01335,1.8);(74.025,19.7);(77.0399,42.2);(91.05624,100.0);(92.05128,52.8);(93.05847,3.1);(94.06667,30.6);(99.00887,5.1);(101.03901,1.8);(104.05121,9.0);(105.03406,3.7);(117.05885,32.4);(118.06728,57.1);(120.04682,43.1);(128.05165,10.1);(132.04596,20.2);(146.06155,41.3)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(42.00603,1.6);(65.00184,1.4);(72.0094,16.9);(92.04837,1.1);(118.06624,9.9);(128.05153,37.2);(131.03762,11.9);(144.04504,74.2);(146.06088,97.3);(172.03883,9.5);(190.05039,100.0);(207.07664,2.1)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(55.0175,12.85);(57.03314,10.86);(72.00764,10.38);(76.96854,14.88);(87.04372,20.49);(94.9792,10.02);(118.06493,9.24);(119.01575,100.0);(120.01568,2.28);(128.04941,18.93);(131.03654,9.67);(132.99507,11.4);(137.02646,2.19);(144.04443,66.48);(145.04802,2.85);(146.06012,55.24);(147.06375,3.15);(157.03171,6.77);(165.02173,3.93);(172.03967,7.87);(175.0425,47.94);(176.04446,2.1);(189.05769,2.36);(190.05035,32.44);(191.05379,1.86);(193.05328,9.54);(207.06906,23.05);(208.07129,1.21)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(41.00311,1.9);(72.00897,6.1);(77.05134,1.2);(82.97432,2.2);(92.05179,4.4);(114.99903,2.3);(118.06663,15.6);(128.05102,9.5);(131.03853,23.9);(137.02219,1.4);(144.04583,100.0);(146.05971,6.1);(152.91984,1.6)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(37.03339,2.7);(65.04166,9.9);(74.02629,53.8);(77.04356,2.2);(91.05462,7.9);(94.06767,89.9);(99.02019,4.6);(100.01505,2.0);(104.05545,8.3);(117.0602,7.8);(118.06752,79.1);(120.04742,33.4);(127.12383,5.3);(128.06642,3.6);(132.04613,31.1);(136.07762,38.8);(146.06286,100.0);(150.05855,8.0);(174.05888,16.6)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(74.02701,37.5);(88.05251,1.7);(92.06516,2.2);(94.06912,76.8);(99.00978,11.7);(101.04267,3.0);(104.04786,6.7);(116.03671,3.4);(118.071,20.3);(120.04695,49.1);(136.07725,73.2);(136.60443,1.3);(145.09893,1.8);(146.06207,33.3);(147.06476,5.8);(150.05597,50.1);(163.08816,18.0);(164.08718,18.1);(174.05519,28.2);(192.06742,100.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(43.03127,7.8);(57.40967,2.6);(65.04173,46.1);(67.04475,13.3);(74.03819,38.2);(77.0412,61.3);(91.05725,100.0);(92.05245,48.6);(93.05861,5.9);(94.06863,23.4);(101.04342,7.3);(104.05132,3.9);(116.06199,7.5);(117.06202,8.6);(118.06892,32.5);(120.04616,31.1);(128.05292,28.2);(129.05581,11.8);(132.06548,11.2);(146.06007,42.6)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(55.01747,8.36);(57.03314,5.94);(72.00761,15.09);(76.96855,9.62);(87.04369,13.21);(92.04921,1.23);(94.97916,6.23);(118.06492,14.33);(119.01571,65.6);(120.01541,1.04);(128.04935,27.61);(129.05264,1.86);(131.03644,13.8);(132.99504,7.78);(137.02626,1.57);(144.04439,100.0);(145.04778,5.28);(146.06006,81.39);(147.06357,4.92);(157.0314,3.85);(165.02136,2.67);(172.03966,10.53);(173.04242,1.14);(175.04237,32.36);(176.04442,1.52);(189.05789,2.13);(190.05026,49.27);(191.05351,2.5);(193.0529,5.41);(207.06885,14.56)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(91.0538,61.03);(92.0493,50.2);(94.0651,20.4);(104.0494,10.37);(105.0442,20.91);(117.0575,70.71);(118.0648,72.82);(120.0443,97.32);(121.0475,8.83);(128.0493,22.39);(129.045,12.31);(132.0443,42.85);(146.06,100.0);(147.0631,6.1)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(28.0164,2.61);(43.0168,5.04);(44.051,1.26);(46.0282,13.41);(53.0011,1.3);(65.0381,6.63);(71.0137,1.23);(74.0237,38.2);(77.0388,7.46);(91.0546,40.37);(92.0503,11.58);(94.0651,100.0);(99.0079,11.77);(104.0503,8.7);(117.0567,3.12);(118.065,88.24);(120.0447,69.71);(121.0466,1.6);(122.0606,1.82);(128.0491,7.82);(130.0655,1.15);(132.0443,35.78);(136.076,21.0);(146.0596,93.18);(150.0559,5.17);(174.0549,24.41);(192.0654,3.02)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(46.0281,3.11);(74.023,11.79);(88.0386,3.54);(94.0647,86.77);(99.0078,3.63);(104.0498,1.47);(116.0338,1.23);(118.0647,3.67);(120.0446,15.74);(132.0435,1.47);(136.0753,42.04);(146.0595,34.48);(150.0539,16.35);(163.0859,12.61);(164.0715,4.03);(174.0545,17.01);(192.0653,100.0);(209.0911,13.14)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(91.0538,14.08);(92.0492,13.46);(94.0647,18.93);(99.0073,3.28);(104.0486,4.07);(105.0442,3.84);(117.0574,19.34);(118.0649,100.0);(119.0682,9.28);(120.0442,90.12);(121.0474,6.29);(128.0495,18.21);(132.0443,42.81);(133.0478,4.62);(136.0755,9.19);(146.0601,94.05);(147.0633,9.65);(174.0551,4.23)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(39.0221,8.13);(41.037,1.61);(43.0172,16.18);(46.0281,5.94);(50.0144,2.0);(51.0227,10.15);(53.0012,3.43);(55.9324,1.16);(57.9334,1.12);(65.0386,60.43);(66.0308,1.03);(71.0112,1.21);(74.0234,9.74);(75.0232,1.98);(77.0385,53.5);(78.0424,1.08);(84.9567,1.14);(89.0385,1.53);(90.0449,2.18);(91.0547,100.0);(92.0497,43.6);(93.0596,3.63);(94.0659,22.72);(99.0063,2.03);(101.0384,4.87);(102.035,1.54);(104.0506,6.69);(105.0339,4.03);(117.057,26.74);(118.0651,24.82);(120.0445,28.97);(128.049,5.98);(129.0428,1.13);(132.0448,13.3);(146.0606,26.56)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(74.0236,7.54);(88.0385,3.28);(91.0549,1.12);(94.0647,87.46);(99.0075,5.33);(116.0369,1.26);(118.067,2.23);(120.0442,14.65);(136.0754,37.51);(146.0597,37.6);(150.0541,13.16);(163.0871,13.18);(164.0704,5.44);(174.0547,19.14);(192.0651,100.0);(209.0928,12.34)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(91.055,2.77);(92.0495,2.14);(94.065,17.85);(95.0677,1.99);(99.0074,5.25);(104.0492,5.14);(117.056,1.77);(118.0648,67.7);(119.068,5.87);(120.0441,57.4);(121.0474,4.83);(128.0495,6.32);(132.0443,29.93);(133.0474,2.46);(135.0228,1.36);(136.0753,31.06);(137.0788,2.74);(146.0599,100.0);(147.0631,9.68);(150.0549,3.82);(174.055,23.34);(175.0573,2.33)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(94.0648,7.36);(115.0367,1.01);(120.044,1.68);(136.0754,18.27);(137.0792,1.28);(146.0599,6.44);(150.055,5.03);(163.0865,12.39);(164.0711,2.14);(174.0545,4.86);(192.0651,100.0);(193.0685,10.61);(194.0699,1.2);(209.0917,45.96);(210.0946,4.09)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(44.04975,1.2);(46.02865,1.2);(74.02534,20.6);(77.03997,1.3);(88.04128,7.0);(94.06674,100.0);(99.0095,8.7);(104.05036,2.2);(116.03692,2.7);(117.05899,1.5);(118.06702,7.7);(120.04644,23.3);(132.04604,4.1);(136.07774,47.4);(146.06215,53.8);(150.05625,27.6);(163.08857,13.1);(164.07323,13.2);(174.05689,29.9);(192.0676,74.8);(209.09314,5.8)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(74.02426,17.88);(88.03975,3.13);(94.06554,100.0);(99.00797,10.61);(104.04967,2.5);(118.06516,9.61);(120.0444,23.76);(132.04428,2.2);(136.07552,49.88);(146.05981,57.05);(150.05472,28.7);(163.08627,10.44);(164.0703,7.23);(174.0547,36.33);(192.06517,53.61);(209.09157,2.95)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(94.0649,24.33);(95.0696,2.04);(99.0072,6.92);(104.0494,1.96);(118.0649,26.43);(118.942,2.49);(120.044,43.2);(121.0464,2.15);(132.0441,6.92);(135.0233,2.07);(136.0754,87.56);(137.0785,6.69);(145.0069,1.52);(146.0599,100.0);(147.0631,10.25);(150.0549,31.61);(151.058,2.86);(163.0862,7.56);(164.0707,5.54);(174.0547,80.15);(175.0579,6.4);(192.0652,31.52);(193.0687,2.77)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(28.0162,1.73);(43.0176,6.51);(44.0486,3.89);(46.0281,7.6);(51.021,1.16);(53.0016,2.45);(65.0385,10.13);(66.0335,1.24);(70.0303,1.04);(74.0233,44.77);(77.0388,16.97);(88.0372,1.31);(91.0545,23.58);(92.0492,14.29);(94.065,100.0);(99.0082,9.96);(103.0536,1.19);(104.0499,10.3);(105.0331,2.0);(117.058,9.06);(118.0651,74.82);(120.044,54.68);(128.0491,7.88);(132.0446,41.36);(136.0755,23.88);(146.0598,97.12);(150.0533,6.25);(174.0533,19.06);(192.0631,2.07)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(39.0223,3.73);(41.0369,1.33);(43.0169,9.39);(46.0279,5.79);(51.0225,6.91);(53.0011,2.66);(65.0381,49.85);(66.0421,1.02);(71.0122,2.99);(74.0239,6.87);(75.0245,1.73);(77.0382,46.28);(91.0541,100.0);(92.0494,34.42);(93.056,1.85);(94.0656,21.63);(99.0076,2.96);(101.0374,1.98);(104.0504,5.26);(105.0345,2.39);(117.0575,13.92);(118.0652,17.87);(120.0449,18.19);(128.0487,6.27);(132.0432,6.53);(146.0606,14.42)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(146.0600403,11.24344865);(163.0865894,20.1724119);(174.0549549,6.158980788);(191.081504,12.17080511);(192.0655196,14.94481926);(209.0920687,17.0484918)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(28.01817548,2.883784967);(70.02874017,1.971986643);(74.02365479,9.117342378);(94.06512568,1.756767286);(120.0443902,17.14331876);(134.0600403,3.414258092);(145.0760247,3.457313992);(146.0600403,17.72319355);(163.0865894,16.27818882);(174.0549549,1.939832425);(191.081504,1.920931297);(192.0655196,2.171973221);(209.0920687,1.646887695)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(28.01817548,0.9871324416);(39.02292652,0.8139942329);(40.01817548,1.260201563);(41.00219107,1.103788473);(42.03382555,3.804600693);(44.04947561,1.154874237);(49.00727645,3.692863193);(50.00252542,1.158418878);(51.02292652,4.54188103);(53.03857658,2.702597572);(64.01817548,3.016973457);(66.03382555,1.583005084);(68.0130901,1.491449029);(70.02874017,4.163534371);(76.01817548,5.72631553);(78.03382555,1.32028535);(91.01784114,1.638567111);(93.0334912,2.007068194);(104.0494756,1.907403873);(105.0334912,2.670779235);(116.0494756,2.093384142);(118.0651257,1.859238126);(120.0443902,18.00889515);(122.0600403,0.943924026);(134.0600403,2.162178333);(146.0600403,6.778601904);(147.0916748,1.021214457);(163.0865894,0.926652938)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(72.00910188,3.606105153);(92.05057277,3.516283421);(163.0876866,5.821895649);(189.0669511,13.91624391);(190.0509667,7.276055145);(207.0775158,55.34861873)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(72.00910188,14.99708486);(92.05057277,12.0948104);(134.0611375,7.231743248);(146.0611375,4.616304554);(163.0876866,5.802067088);(189.0669511,10.57899434);(190.0509667,9.102792547);(207.0775158,17.89455669)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(28.01927264,1.571884553);(44.99820285,3.643434144);(53.9985372,1.514188997);(70.02983733,3.600163555);(72.00910188,7.782721817);(88.04040201,1.763685939);(92.05057277,29.32933134);(118.0298373,6.452902924);(120.0454874,2.863946615);(134.0611375,5.438008534);(144.0454874,1.911177249);(146.0611375,4.630389679);(161.0720365,2.710624592);(163.0876866,2.795734284);(172.040402,1.556356963);(189.0669511,1.692092959);(190.0509667,1.793887122)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(92.05057,15.91);(92.05057,15.91);(92.05057,15.91);(92.05057,15.91);(114.01967,18.28);(119.05024,14.0);(144.04549,46.15);(144.04549,46.15);(146.06114,57.5);(146.06114,57.5);(189.06695,26.75);(189.06695,26.75);(189.06695,26.75);(190.05097,100.0);(190.05097,100.0);(190.05097,100.0);(190.05097,100.0);(207.07752,68.72);(207.07752,68.72);(207.07752,68.72);(207.07752,68.72);(207.07752,68.72)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(41.00329,7.39);(70.02984,7.52);(70.02984,7.52);(71.01385,10.57);(72.0091,26.14);(88.0404,15.5);(92.05057,100.0);(92.05057,100.0);(92.05057,100.0);(92.05057,100.0);(94.06622,9.45);(94.06622,9.45);(94.06622,9.45);(94.06622,9.45);(96.99312,9.57);(118.02984,26.9);(118.02984,26.9);(118.02984,26.9);(118.02984,26.9);(118.02984,26.9);(120.04549,11.91);(120.04549,11.91);(120.04549,11.91);(134.06114,7.87);(134.06114,7.87);(134.06114,7.87);(144.04549,32.93);(144.04549,32.93);(146.06114,57.3);(146.06114,57.3);(190.05097,17.51);(190.05097,17.51);(190.05097,17.51);(190.05097,17.51);(207.07752,15.22);(207.07752,15.22);(207.07752,15.22);(207.07752,15.22);(207.07752,15.22)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(40.01927,8.87);(41.00329,18.76);(42.03492,8.65);(44.9982,7.42);(67.01894,5.94);(67.01894,5.94);(68.01419,10.05);(70.02984,30.82);(70.02984,30.82);(71.01385,6.04);(72.0091,8.13);(77.03967,6.3);(92.05057,100.0);(92.05057,100.0);(92.05057,100.0);(92.05057,100.0);(94.06622,12.74);(94.06622,12.74);(94.06622,12.74);(94.06622,12.74);(116.05057,4.34);(118.02984,20.59);(118.02984,20.59);(118.02984,20.59);(118.02984,20.59);(118.02984,20.59);(118.06622,9.44);(144.04549,9.54);(144.04549,9.54);(146.06114,14.96);(146.06114,14.96)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(120.04439,61.03);(120.04439,61.03);(120.04439,61.03);(120.04439,61.03);(120.04439,61.03);(120.04439,61.03);(120.04439,61.03);(120.04439,61.03);(146.06004,48.11);(146.06004,48.11);(163.08659,94.62);(163.08659,94.62);(163.08659,94.62);(163.08659,94.62);(174.05495,33.65);(174.05495,33.65);(192.06552,100.0);(192.06552,100.0);(192.06552,100.0);(192.06552,100.0);(192.06552,100.0);(209.09207,85.65);(209.09207,85.65);(209.09207,85.65);(209.09207,85.65);(209.09207,85.65);(209.09207,85.65);(209.09207,85.65)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(56.01309,16.58);(70.02874,10.44);(74.02365,18.77);(94.06513,30.6);(94.06513,30.6);(94.06513,30.6);(94.06513,30.6);(118.06513,8.95);(120.04439,100.0);(120.04439,100.0);(120.04439,100.0);(120.04439,100.0);(120.04439,100.0);(120.04439,100.0);(120.04439,100.0);(120.04439,100.0);(122.06004,8.52);(122.06004,8.52);(122.06004,8.52);(122.06004,8.52);(134.06004,8.26);(134.06004,8.26);(134.06004,8.26);(134.06004,8.26);(136.07569,18.69);(136.07569,18.69);(136.07569,18.69);(136.07569,18.69);(136.07569,18.69);(136.07569,18.69);(136.07569,18.69);(146.06004,61.55);(146.06004,61.55);(163.08659,30.43);(163.08659,30.43);(163.08659,30.43);(163.08659,30.43);(174.05495,13.25);(174.05495,13.25);(192.06552,9.21);(192.06552,9.21);(192.06552,9.21);(192.06552,9.21);(192.06552,9.21);(209.09207,10.76);(209.09207,10.76);(209.09207,10.76);(209.09207,10.76);(209.09207,10.76);(209.09207,10.76);(209.09207,10.76)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(43.01784,8.49);(44.04948,15.12);(51.02293,10.04);(53.03858,7.44);(65.03858,100.0);(70.02874,11.44);(92.04948,74.69);(92.04948,74.69);(92.04948,74.69);(94.06513,84.51);(94.06513,84.51);(94.06513,84.51);(94.06513,84.51);(118.06513,31.89);(119.04914,8.35);(120.04439,27.36);(120.04439,27.36);(120.04439,27.36);(120.04439,27.36);(120.04439,27.36);(120.04439,27.36);(120.04439,27.36);(120.04439,27.36);(122.06004,4.65);(122.06004,4.65);(122.06004,4.65);(122.06004,4.65);(134.06004,7.15);(134.06004,7.15);(134.06004,7.15);(134.06004,7.15)

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

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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