PhytoHub: Showing entry for Melilotic acid

Melilotic acid

Identification

PhytoHub ID

PHUB000623

Name

Melilotic acid

Systematic Name

Not Available

Synonyms

3-(2-Hydroxyphenyl)propionic acid
Dihydro-o-coumaric acid
o-Hydrocoumaric acid

CAS Number

Not Available

Average Mass

166.176

Monoisotopic Mass

166.062994182

Chemical Formula

C₉H₁₀O₃

IUPAC Name

3-(2-hydroxyphenyl)propanoic acid

InChI Key

CJBDUOMQLFKVQC-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)

SMILES

OC(=O)CCC1=CC=CC=C1O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 2.76e+00 g/l
LogS (ALOGPS): -1.78
LogP (ALOGPS): 1.12
Hydrogen Acceptors: 3
Hydrogen Donors: 2
Rotatable Bond Count: 3
Polar Surface Area: 57.53
Refractivity: 43.947500000000005
Polarizability: 16.770918778532902
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -6.00242095777374
pKa (strongest acidic): 4.216609444542158
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Phenolic acids
Sub-class: Miscellaneous phenolic acids

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Phenylpropanoic acids
Super-class: Phenylpropanoids and polyketides
Sub-class: Not Available
Direct Parent Name: Phenylpropanoic acids
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides"]
External Descriptor Annotations: ["monocarboxylic acid", "phenols"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3-phenylpropanoic-acid", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.016);(71.0,0.022);(72.0,0.096);(76.0,0.078);(77.0,0.189);(78.0,0.063);(79.0,0.027);(80.0,0.005);(81.0,0.03);(82.0,0.013);(83.0,0.012);(84.0,0.007);(85.0,0.029);(86.0,0.006);(87.0,0.016);(88.0,0.018);(89.0,0.072);(90.0,0.031);(91.0,0.231);(92.0,0.029);(93.0,0.012);(94.0,0.003);(95.0,0.029);(96.0,0.005);(97.0,0.007);(98.0,0.002);(99.0,0.039);(100.0,0.005);(101.0,0.041);(102.0,0.036);(103.0,0.099);(104.0,0.064);(105.0,0.103);(106.0,0.015);(107.0,0.013);(108.0,0.002);(109.0,0.01);(110.0,0.003);(111.0,0.007);(112.0,0.003);(113.0,0.004);(114.0,0.002);(115.0,0.055);(116.0,0.047);(117.0,0.037);(118.0,0.024);(119.0,0.114);(120.0,0.082);(121.0,0.043);(122.0,0.006);(123.0,0.013);(124.0,0.002);(125.0,0.002);(126.0,0.014);(127.0,0.003);(128.0,0.003);(129.0,0.013);(130.0,0.004);(131.0,0.074);(132.0,0.013);(133.0,0.138);(134.0,0.024);(135.0,0.23);(136.0,0.032);(137.0,0.039);(138.0,0.005);(139.0,0.003);(140.0,0.004);(141.0,0.001);(142.0,0.001);(143.0,0.005);(144.0,0.002);(145.0,0.018);(146.0,0.008);(150.0,0.047);(151.0,0.215);(152.0,0.033);(153.0,0.014);(154.0,0.002);(155.0,0.001);(156.0,0.0);(157.0,0.001);(158.0,0.001);(159.0,0.005);(160.0,0.003);(161.0,0.286);(162.0,0.053);(163.0,0.296);(164.0,0.054);(165.0,0.035);(166.0,0.026);(167.0,0.006);(168.0,0.002);(169.0,0.002);(170.0,0.001);(171.0,0.002);(172.0,0.001);(173.0,0.003);(174.0,0.002);(175.0,0.018);(176.0,0.008);(177.0,0.68);(178.0,0.128);(179.0,0.22);(180.0,0.038);(181.0,0.027);(182.0,0.005);(183.0,0.004);(184.0,0.003);(185.0,0.004);(186.0,0.003);(187.0,0.004);(188.0,0.003);(189.0,0.008);(190.0,0.006);(191.0,0.009);(192.0,1.0);(193.0,0.187);(194.0,0.077);(195.0,0.024);(196.0,0.005);(197.0,0.002);(198.0,0.001);(199.0,0.0);(200.0,0.0);(201.0,0.001);(202.0,0.0);(203.0,0.003);(204.0,0.007);(205.0,0.008);(206.0,0.002);(207.0,0.014);(208.0,0.004);(209.0,0.114);(210.0,0.029);(211.0,0.013);(212.0,0.002);(213.0,0.001);(214.0,0.0);(215.0,0.0);(216.0,0.001);(217.0,0.002);(218.0,0.001);(219.0,0.033);(220.0,0.017);(221.0,0.013);(222.0,0.014);(223.0,0.008);(224.0,0.003);(225.0,0.045);(226.0,0.016);(227.0,0.006);(228.0,0.002);(229.0,0.001);(230.0,0.001);(231.0,0.001);(232.0,0.001);(233.0,0.001);(234.0,0.001);(235.0,0.03);(236.0,0.01);(237.0,0.084);(238.0,0.028);(239.0,0.011);(240.0,0.003);(241.0,0.001);(242.0,0.001);(243.0,0.001);(244.0,0.002);(245.0,0.002);(246.0,0.002);(247.0,0.002);(248.0,0.002);(249.0,0.002);(250.0,0.001);(251.0,0.006);(252.0,0.003);(253.0,0.308);(254.0,0.083);(255.0,0.034);(256.0,0.006);(257.0,0.001);(258.0,0.0);(259.0,0.0);(260.0,0.0);(261.0,0.0);(262.0,0.0);(263.0,0.0);(264.0,0.0);(265.0,0.0);(266.0,0.0);(267.0,0.006);(268.0,0.003);(269.0,0.001);(270.0,0.001);(271.0,0.001);(272.0,0.001);(273.0,0.001);(274.0,0.0);(275.0,0.0);(276.0,0.0);(277.0,0.001);(278.0,0.0);(279.0,0.001);(280.0,0.001);(281.0,0.001);(282.0,0.0);(283.0,0.0);(284.0,0.0);(285.0,0.0);(286.0,0.0);(287.0,0.0);(288.0,0.0);(289.0,0.0);(291.0,0.0);(293.0,0.002);(294.0,0.003);(295.0,0.35);(296.0,0.107);(297.0,0.042);(298.0,0.008);(299.0,0.002);(300.0,0.001);(301.0,0.001);(302.0,0.002);(303.0,0.002);(304.0,0.002);(305.0,0.001);(306.0,0.001);(307.0,0.001);(308.0,0.0);(309.0,0.002);(310.0,0.237);(311.0,0.066);(312.0,0.026);(313.0,0.005);(314.0,0.001);(315.0,0.0);(316.0,0.0);(317.0,0.0);(318.0,0.0);(319.0,0.0);(330.0,0.0);(331.0,0.0);(332.0,0.0);(333.0,0.0);(334.0,0.0);(348.0,0.0);(349.0,0.0);(382.0,0.0)
GC-MS	GC-MS	Not Available	Not Available	View Spectrum	(70.0,0.016);(71.0,0.022);(72.0,0.096);(76.0,0.078);(77.0,0.189);(78.0,0.063);(79.0,0.027);(80.0,0.005);(81.0,0.03);(82.0,0.013);(83.0,0.012);(84.0,0.007);(85.0,0.029);(86.0,0.006);(87.0,0.016);(88.0,0.018);(89.0,0.072);(90.0,0.031);(91.0,0.231);(92.0,0.029);(93.0,0.012);(94.0,0.003);(95.0,0.029);(96.0,0.005);(97.0,0.007);(98.0,0.002);(99.0,0.039);(100.0,0.005);(101.0,0.041);(102.0,0.036);(103.0,0.099);(104.0,0.064);(105.0,0.103);(106.0,0.015);(107.0,0.013);(108.0,0.002);(109.0,0.01);(110.0,0.003);(111.0,0.007);(112.0,0.003);(113.0,0.004);(114.0,0.002);(115.0,0.055);(116.0,0.047);(117.0,0.037);(118.0,0.024);(119.0,0.114);(120.0,0.082);(121.0,0.043);(122.0,0.006);(123.0,0.013);(124.0,0.002);(125.0,0.002);(126.0,0.014);(127.0,0.003);(128.0,0.003);(129.0,0.013);(130.0,0.004);(131.0,0.074);(132.0,0.013);(133.0,0.138);(134.0,0.024);(135.0,0.23);(136.0,0.032);(137.0,0.039);(138.0,0.005);(139.0,0.003);(140.0,0.004);(141.0,0.001);(142.0,0.001);(143.0,0.005);(144.0,0.002);(145.0,0.018);(146.0,0.008);(150.0,0.047);(151.0,0.215);(152.0,0.033);(153.0,0.014);(154.0,0.002);(155.0,0.001);(156.0,0.0);(157.0,0.001);(158.0,0.001);(159.0,0.005);(160.0,0.003);(161.0,0.286);(162.0,0.053);(163.0,0.296);(164.0,0.054);(165.0,0.035);(166.0,0.026);(167.0,0.006);(168.0,0.002);(169.0,0.002);(170.0,0.001);(171.0,0.002);(172.0,0.001);(173.0,0.003);(174.0,0.002);(175.0,0.018);(176.0,0.008);(177.0,0.68);(178.0,0.128);(179.0,0.22);(180.0,0.038);(181.0,0.027);(182.0,0.005);(183.0,0.004);(184.0,0.003);(185.0,0.004);(186.0,0.003);(187.0,0.004);(188.0,0.003);(189.0,0.008);(190.0,0.006);(191.0,0.009);(192.0,1.0);(193.0,0.187);(194.0,0.077);(195.0,0.024);(196.0,0.005);(197.0,0.002);(198.0,0.001);(199.0,0.0);(200.0,0.0);(201.0,0.001);(202.0,0.0);(203.0,0.003);(204.0,0.007);(205.0,0.008);(206.0,0.002);(207.0,0.014);(208.0,0.004);(209.0,0.114);(210.0,0.029);(211.0,0.013);(212.0,0.002);(213.0,0.001);(214.0,0.0);(215.0,0.0);(216.0,0.001);(217.0,0.002);(218.0,0.001);(219.0,0.033);(220.0,0.017);(221.0,0.013);(222.0,0.014);(223.0,0.008);(224.0,0.003);(225.0,0.045);(226.0,0.016);(227.0,0.006);(228.0,0.002);(229.0,0.001);(230.0,0.001);(231.0,0.001);(232.0,0.001);(233.0,0.001);(234.0,0.001);(235.0,0.03);(236.0,0.01);(237.0,0.084);(238.0,0.028);(239.0,0.011);(240.0,0.003);(241.0,0.001);(242.0,0.001);(243.0,0.001);(244.0,0.002);(245.0,0.002);(246.0,0.002);(247.0,0.002);(248.0,0.002);(249.0,0.002);(250.0,0.001);(251.0,0.006);(252.0,0.003);(253.0,0.308);(254.0,0.083);(255.0,0.034);(256.0,0.006);(257.0,0.001);(258.0,0.0);(259.0,0.0);(260.0,0.0);(261.0,0.0);(262.0,0.0);(263.0,0.0);(264.0,0.0);(265.0,0.0);(266.0,0.0);(267.0,0.006);(268.0,0.003);(269.0,0.001);(270.0,0.001);(271.0,0.001);(272.0,0.001);(273.0,0.001);(274.0,0.0);(275.0,0.0);(276.0,0.0);(277.0,0.001);(278.0,0.0);(279.0,0.001);(280.0,0.001);(281.0,0.001);(282.0,0.0);(283.0,0.0);(284.0,0.0);(285.0,0.0);(286.0,0.0);(287.0,0.0);(288.0,0.0);(289.0,0.0);(291.0,0.0);(293.0,0.002);(294.0,0.003);(295.0,0.35);(296.0,0.107);(297.0,0.042);(298.0,0.008);(299.0,0.002);(300.0,0.001);(301.0,0.001);(302.0,0.002);(303.0,0.002);(304.0,0.002);(305.0,0.001);(306.0,0.001);(307.0,0.001);(308.0,0.0);(309.0,0.002);(310.0,0.237);(311.0,0.066);(312.0,0.026);(313.0,0.005);(314.0,0.001);(315.0,0.0);(316.0,0.0);(317.0,0.0);(318.0,0.0);(319.0,0.0);(330.0,0.0);(331.0,0.0);(332.0,0.0);(333.0,0.0);(334.0,0.0);(348.0,0.0);(349.0,0.0);(382.0,0.0)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,1.101101);(86.0,0.2002);(87.0,0.600601);(88.0,0.700701);(89.0,3.203203);(90.0,1.501502);(91.0,12.312312);(92.0,1.601602);(93.0,0.600601);(94.0,0.1001);(95.0,1.501502);(96.0,0.2002);(97.0,0.3003);(98.0,0.1001);(99.0,2.102102);(100.0,0.2002);(101.0,2.102102);(102.0,1.901902);(103.0,5.505506);(104.0,3.703704);(105.0,6.106106);(106.0,0.800801);(107.0,0.700701);(108.0,0.1001);(109.0,0.500501);(110.0,0.1001);(111.0,0.3003);(112.0,0.1001);(113.0,0.2002);(115.0,3.203203);(116.0,2.702703);(117.0,2.202202);(118.0,1.401401);(119.0,6.606607);(120.0,5.305305);(121.0,2.602603);(122.0,0.3003);(123.0,0.700701);(124.0,0.1001);(126.0,0.700701);(127.0,0.1001);(128.0,0.1001);(129.0,0.700701);(130.0,0.2002);(131.0,4.004004);(132.0,0.600601);(133.0,7.307307);(134.0,1.201201);(135.0,12.612613);(136.0,1.601602);(137.0,2.102102);(138.0,0.2002);(139.0,0.1001);(140.0,0.1001);(143.0,0.2002);(145.0,0.900901);(146.0,0.4004);(147.0,100.0);(148.0,17.717718);(149.0,16.716717);(150.0,2.202202);(151.0,11.011011);(152.0,1.501502);(153.0,0.600601);(159.0,0.2002);(160.0,0.1001);(161.0,15.515516);(162.0,2.702703);(163.0,16.416416);(164.0,2.802803);(165.0,1.801802);(166.0,1.301301);(167.0,0.3003);(173.0,0.1001);(175.0,0.800801);(176.0,0.3003);(177.0,37.137137);(178.0,6.406406);(179.0,11.611612);(180.0,1.901902);(181.0,1.301301);(182.0,0.2002);(183.0,0.1001);(184.0,0.1001);(185.0,0.1001);(186.0,0.1001);(187.0,0.1001);(188.0,0.1001);(189.0,0.4004);(190.0,0.2002);(191.0,0.4004);(192.0,48.848849);(193.0,9.009009);(194.0,3.803804);(195.0,1.101101);(196.0,0.2002);(203.0,0.1001);(204.0,0.3003);(205.0,0.4004);(206.0,0.1001);(207.0,0.700701);(208.0,0.1001);(209.0,6.106106);(210.0,1.401401);(211.0,0.600601);(212.0,0.1001);(217.0,0.1001);(219.0,1.901902);(220.0,0.900901);(221.0,0.800801);(222.0,0.800801);(223.0,0.4004);(224.0,0.1001);(225.0,2.702703);(226.0,0.700701);(227.0,0.3003);(235.0,1.801802);(236.0,0.500501);(237.0,5.205205);(238.0,1.501502);(239.0,0.600601);(240.0,0.1001);(247.0,0.1001);(249.0,0.1001);(251.0,0.3003);(252.0,0.1001);(253.0,18.618619);(254.0,4.904905);(255.0,1.901902);(256.0,0.3003);(267.0,0.3003);(268.0,0.1001);(294.0,0.3003);(295.0,20.520521);(296.0,5.805806);(297.0,2.302302);(298.0,0.4004);(309.0,0.2002);(310.0,11.711712);(311.0,3.203203);(312.0,1.201201);(313.0,0.2002)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,1.486220117);(27.02292522,1.024135493);(39.02292522,1.064789073);(43.98927962,1.320986495);(44.99710422,5.290710935);(49.00727602,2.197936019);(51.02292522,1.444883469);(53.03857442,1.993103416);(59.01275342,1.29144389);(63.02292522,1.050229117);(75.02292522,1.172149003);(77.03857442,2.736215459);(79.01783932,1.433706381);(79.05422362,1.964978311);(91.05422362,1.586847895);(93.06987282,1.076283973);(94.04131312,2.030637662);(105.0334885,7.349945537);(106.0413131,4.309539487);(107.0491377,12.17702592);(118.0413131,1.516550527);(119.0491377,3.433365193);(120.0569623,9.045471442);(121.0647869,6.70763291);(122.0726115,5.02087958);(137.059701,1.823795367);(148.0518764,3.856018083);(149.059701,3.740339197);(151.0389659,1.323757107);(165.0546151,2.281020063);(166.0624397,7.249402876)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.03115062,1.62461368);(71.03115062,1.07811862);(73.01041552,1.606079642);(73.04679982,12.10924483);(74.04796012,1.036142506);(74.05462442,0.8741765179);(75.02606472,4.062807094);(75.06244902,0.8441958983);(89.04171392,4.005016494);(90.04953852,1.627953692);(91.05736312,1.397454701);(117.036628,1.514111443);(131.0522772,1.251762772);(163.0573631,1.121692986);(177.0730123,1.821377311);(179.0886615,7.520473972);(180.0908978,1.24237246);(191.0886615,0.743202335);(193.1043107,5.173469997);(194.1066248,0.9141141397);(209.0992248,1.309497731);(221.0992248,4.053031113);(222.1016046,0.7630296088);(223.0784897,1.78738023);(236.0863143,0.7664926783);(237.0941389,2.713228395);(238.1019635,2.170250599);(239.1097881,1.570673282);(294.1101889,0.7575060655);(295.1180135,5.643655598);(296.1199502,1.481790477)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(39.02292522,0.6296074873);(43.98927962,0.9764934608);(44.99710422,3.910974601);(46.00492882,0.7058023495);(59.01275342,1.661674414);(94.04131312,1.501078478);(95.04913772,0.6123575181);(96.05696232,0.6017504465);(104.0256639,0.693487583);(105.0334885,8.407955373);(106.0368756,0.6682847465);(106.0413131,3.232102988);(107.0491377,15.87479781);(108.0525356,1.266530701);(118.0413131,1.12105739);(119.0491377,3.531142575);(120.0569623,7.228006416);(121.0603598,0.6586623254);(121.0647869,7.574803802);(122.0681891,0.6914011195);(122.0726115,3.394086489);(135.0440518,0.5519807705);(137.059701,1.348177484);(138.0675256,0.6858024849);(148.0518764,2.314464655);(149.059701,1.355313772);(151.0389659,0.9785415393);(164.0467905,0.9864576168);(165.0546151,1.042024829);(166.0624397,5.409045787);(167.0658469,0.5591340664)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(45.3,0.364758);(59.1,1.081117);(59.7,0.00731);(61.2,0.093565);(72.8,0.020467);(75.3,0.394728);(77.0,0.124266);(79.0,0.142541);(87.4,0.034356);(89.3,0.036549);(90.9,0.050437);(91.6,0.012427);(93.1,0.288736);(96.9,0.05994);(99.0,0.584052);(100.0,0.013158);(100.9,0.028508);(103.0,0.009503);(105.0,1.54675);(105.9,0.108916);(106.4,0.038011);(111.3,1.015329);(115.1,0.151312);(116.8,0.002924);(119.1,0.131576);(121.1,9.317047);(127.1,0.003655);(129.1,0.101606);(129.5,0.009503);(132.2,0.006579);(133.0,0.035087);(137.2,0.008041);(138.3,0.008772);(145.1,0.004386);(147.1,3.567904);(148.5,0.006579);(164.2,0.026315);(165.2,100.0);(185.0,0.004386)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(34.8,0.003029);(42.4,0.011106);(45.2,1.01876);(47.0,0.170635);(55.3,0.036348);(59.1,1.707356);(60.3,0.034329);(61.1,0.202944);(71.2,0.018174);(73.0,0.047455);(75.0,0.574504);(79.0,0.004039);(84.9,0.033319);(87.1,0.047455);(89.3,0.020193);(89.6,0.008077);(93.3,0.048464);(96.8,0.052503);(99.0,1.061166);(100.1,0.010097);(100.8,0.014135);(103.4,0.12419);(104.8,0.015145);(105.6,0.230205);(106.1,5.485552);(111.1,0.964237);(114.9,0.107025);(118.5,0.014135);(119.1,1.4509);(121.1,100.0);(122.0,0.03231);(129.1,0.027261);(144.9,0.028271);(145.4,0.019184);(147.1,8.607459);(148.9,0.004039);(149.2,0.003029);(150.5,0.006058);(163.0,0.009087);(164.1,0.007068);(165.3,10.878213)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(41.0,0.414686);(45.1,1.681501);(47.1,0.6195);(55.0,0.075857);(59.2,3.132902);(59.7,0.037929);(61.2,0.381815);(67.1,0.0177);(73.1,0.0354);(75.2,0.303429);(80.1,0.174472);(80.9,0.032871);(83.5,0.010114);(87.3,0.037929);(89.7,0.020229);(91.3,0.025286);(93.1,0.455143);(95.8,0.045514);(96.8,0.101143);(99.1,0.232629);(102.8,0.108729);(105.0,0.055629);(105.6,2.341458);(106.1,79.897846);(111.2,1.585415);(115.4,0.042986);(117.3,0.080914);(118.5,0.103671);(119.0,6.872661);(121.1,100.0);(121.9,0.075857);(139.2,0.022757);(145.4,0.134014);(147.1,2.258016);(150.0,0.015171);(165.1,0.199757)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(41.3,1.732604);(45.1,3.044332);(46.3,0.049102);(47.2,1.416947);(59.3,4.215769);(61.0,0.413861);(65.0,0.063131);(74.9,0.105219);(80.2,1.837823);(81.4,0.154321);(84.8,0.049102);(89.0,0.021044);(91.4,0.224467);(93.3,2.672559);(95.8,0.273569);(96.9,0.07716);(105.6,2.279742);(106.1,100.0);(111.1,1.269641);(117.1,0.617284);(119.4,7.877385);(121.3,29.6156);(132.6,0.105219);(144.9,0.140292);(146.9,0.084175)
LC-MS/MS	LC-ESI-QQ	negative	Not Available	View Spectrum	(41.2,10.851064);(45.2,11.170213);(46.0,0.212766);(47.2,6.382979);(59.2,11.914894);(61.0,1.170213);(65.4,3.191489);(67.1,0.37234);(75.3,0.691489);(79.9,10.265957);(81.0,0.265957);(93.4,17.765957);(96.3,4.255319);(97.0,0.691489);(103.8,0.106383);(106.1,100.0);(111.4,1.382979);(117.3,3.404255);(119.2,9.574468);(121.2,11.276596);(144.7,0.319149)
LC-MS/MS	Not Available	negative	Not Available	View Spectrum	(68.1847,0.039818);(73.469788,0.052832);(106.040985,2.898385);(119.048851,0.801295);(121.064613,100.0);(122.067917,4.638342);(138.030945,0.068638);(142.110352,0.050053);(147.044052,10.40057);(148.047241,0.634369);(149.008163,0.108262);(165.054779,25.907601);(166.058121,1.520407)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(65.04019,5.8);(93.28937,2.5);(106.04385,100.0);(107.0436,8.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(106.04299,9.9);(119.05133,1.1);(121.06596,100.0);(122.08473,2.8);(147.04665,12.4);(165.05627,32.3)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00281,2.2);(65.04932,2.8);(77.03945,3.6);(106.04166,69.9);(119.05127,6.5);(121.06718,100.0);(147.04736,2.1)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(106.04102,4.14);(119.04885,1.12);(121.06458,100.0);(122.06793,25.32);(147.04404,9.84);(148.04733,3.1);(165.05478,23.03);(166.05814,7.75)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00258,2.18);(106.04855,77.54);(119.05385,20.57);(121.06842,100.0);(121.58631,1.02);(147.04803,24.91);(165.05537,2.04)
LC-MS/MS	LC-ESI-QTOF	Negative	medium	View Spectrum	(106.049,0.775);(119.054,0.206);(120.7,0.012);(121.068,1.0);(121.586,0.01);(147.048,0.249);(165.055,0.02)
LC-MS/MS	LC-ESI-UNKNOWN	Negative	medium	View Spectrum	(55.3,0.001001);(59.1,0.01701702);(60.3,0.001001);(61.1,0.002002);(71.2,0.001001);(73.0,0.001001);(75.0,0.00600601);(79.0,0.001001);(84.9,0.001001);(87.1,0.001001);(89.3,0.001001);(89.6,0.001001);(93.3,0.001001);(96.8,0.001001);(99.0,0.01101101);(100.1,0.001001);(100.8,0.001001);(103.4,0.001001);(104.8,0.001001);(105.6,0.002002);(106.1,0.05505506);(111.1,0.01001001);(114.9,0.001001);(118.5,0.001001);(119.1,0.01401401);(121.1,1.0);(122.0,0.001001);(129.1,0.001001);(144.9,0.001001);(145.4,0.001001);(147.1,0.08608609);(148.9,0.001001);(149.2,0.001001);(150.5,0.001001);(163.0,0.001001);(164.1,0.001001);(165.3,0.10910911)
LC-MS/MS	LC-ESI-UNKNOWN	Negative	low	View Spectrum	(59.1,0.01101101);(59.7,0.001001);(61.2,0.001001);(72.8,0.001001);(75.3,0.004004);(77.0,0.001001);(79.0,0.001001);(87.4,0.001001);(89.3,0.001001);(90.9,0.001001);(91.6,0.001001);(93.1,0.003003);(96.9,0.001001);(99.0,0.00600601);(100.0,0.001001);(100.9,0.001001);(103.0,0.001001);(105.0,0.01501502);(105.9,0.001001);(106.4,0.001001);(111.3,0.01001001);(115.1,0.002002);(116.8,0.001001);(119.1,0.001001);(121.1,0.09309309);(127.1,0.001001);(129.1,0.001001);(129.5,0.001001);(132.2,0.001001);(133.0,0.001001);(137.2,0.001001);(138.3,0.001001);(145.1,0.001001);(147.1,0.03603604);(148.5,0.001001);(164.2,0.001001);(165.2,1.0)
LC-MS/MS	LC-ESI-UNKNOWN	Negative	high	View Spectrum	(59.3,0.04204204);(61.0,0.004004);(65.0,0.001001);(74.9,0.001001);(80.2,0.01801802);(81.4,0.002002);(84.8,0.001001);(89.0,0.001001);(91.4,0.002002);(93.3,0.02702703);(95.8,0.003003);(96.9,0.001001);(105.6,0.02302302);(106.1,1.0);(111.1,0.01301301);(117.1,0.00600601);(119.4,0.07907908);(121.3,0.2962963);(132.6,0.001001);(144.9,0.001001);(146.9,0.001001)
LC-MS/MS	LC-ESI-UNKNOWN	Negative	medium	View Spectrum	(55.0,0.001001);(59.2,0.03103103);(59.7,0.001001);(61.2,0.004004);(67.1,0.001001);(73.1,0.001001);(75.2,0.003003);(80.1,0.002002);(80.9,0.001001);(83.5,0.001001);(87.3,0.001001);(89.7,0.001001);(91.3,0.001001);(93.1,0.00500501);(95.8,0.001001);(96.8,0.001001);(99.1,0.002002);(102.8,0.001001);(105.0,0.001001);(105.6,0.02302302);(106.1,0.7987988);(111.2,0.01601602);(115.4,0.001001);(117.3,0.001001);(118.5,0.001001);(119.0,0.06906907);(121.1,1.0);(121.9,0.001001);(139.2,0.001001);(145.4,0.001001);(147.1,0.02302302);(150.0,0.001001);(165.1,0.002002)
LC-MS/MS	LC-ESI-UNKNOWN	Negative	high	View Spectrum	(59.2,0.11911912);(61.0,0.01201201);(65.4,0.03203203);(67.1,0.004004);(75.3,0.00700701);(79.9,0.1031031);(81.0,0.003003);(93.4,0.17717718);(96.3,0.04304304);(97.0,0.00700701);(103.8,0.001001);(106.1,1.0);(111.4,0.01401401);(117.3,0.03403403);(119.2,0.0960961);(121.2,0.11311311);(144.7,0.003003)
LC-MS/MS	LC-ESI-QFT	Negative	medium	View Spectrum	(53.18628311,0.00021774);(65.18135834,0.00021237);(93.0332489,0.00048815);(106.0410233,0.04138402);(107.044281,0.00589293);(107.0512161,0.00028406);(119.048851,0.01116896);(120.0519104,0.00265917);(121.0645752,1.0);(122.0679321,0.25318723);(123.0708008,0.00577037);(138.0312347,0.00139751);(147.0440369,0.09841455);(148.0473328,0.03095921);(149.0492401,0.00115706);(165.0547791,0.23030114);(166.058136,0.07747491);(167.0601349,0.00366946)
LC-MS/MS	LC-ESI-Q	Negative	medium	View Spectrum	(106.041,0.041);(119.049,0.011);(121.065,1.0);(122.068,0.253);(147.044,0.098);(148.047,0.031);(165.055,0.23);(166.058,0.077)
LC-MS/MS	LC-ESI-Q	Negative	low	View Spectrum	(59.1,0.011);(105.0,0.015);(111.3,0.01);(121.1,0.093);(147.1,0.036);(165.2,1.0)
LC-MS/MS	LC-ESI-Q	Negative	medium	View Spectrum	(59.1,0.017);(99.0,0.011);(106.1,0.055);(111.1,0.01);(119.1,0.015);(121.1,1.0);(147.1,0.086);(165.3,0.109)
LC-MS/MS	LC-ESI-Q	Negative	medium	View Spectrum	(59.2,0.031);(105.6,0.023);(106.1,0.799);(111.2,0.016);(119.0,0.069);(121.1,1.0);(147.1,0.023)
LC-MS/MS	LC-ESI-Q	Negative	high	View Spectrum	(59.3,0.042);(80.2,0.018);(93.3,0.027);(105.6,0.023);(106.1,1.0);(111.1,0.013);(119.4,0.079);(121.3,0.296)
LC-MS/MS	LC-ESI-Q	Negative	high	View Spectrum	(59.2,0.119);(61.0,0.012);(65.4,0.032);(79.9,0.103);(93.4,0.178);(96.3,0.043);(106.1,1.0);(111.4,0.014);(117.3,0.034);(119.2,0.096);(121.2,0.113)
LC-MS/MS	LC-ESI-ITFT	Negative	high	View Spectrum	(53.20842,0.00170005);(61.38551,0.00199856);(61.42297,0.00213232);(66.07055,0.00192394);(67.28257,0.00214846);(76.01115,0.00185487);(77.57926,0.00214592);(81.48344,0.00175933);(86.40424,0.00281938);(106.0412,0.03337383);(119.04888,0.00918467);(121.0647,1.0);(147.04413,0.10632247);(165.05482,0.24005214)
LC-MS/MS	LC-ESI-ITFT	Negative	high	View Spectrum	(57.40878,0.00070317);(77.23666,0.00067945);(78.95773,0.00097357);(96.96844,0.00761278);(106.04115,0.03805915);(119.04904,0.01542418);(121.06467,1.0);(138.03133,0.00154479);(147.04407,0.09458684);(147.55849,0.00086941);(155.98749,0.00070315);(165.05481,0.21696198)
LC-MS/MS	LC-ESI-FT	Negative	high	View Spectrum	(50.456,0.00031211);(51.429,0.00025288);(52.606,0.00029175);(53.661,0.00027303);(54.539,0.00025742);(55.63,0.00023391);(59.013,0.00201279);(59.014,0.00118501);(64.806,0.00030052);(69.063,0.00027892);(72.474,0.00027694);(77.987,0.00024701);(78.423,0.00024392);(79.903,0.00032412);(83.212,0.00028533);(86.791,0.00029447);(87.651,0.00029074);(93.034,0.00338687);(93.035,0.00170765);(98.23,0.00030828);(103.04,0.00030891);(106.042,1.0);(108.719,0.00024461);(111.101,0.00025947);(117.034,0.00075048);(119.041,0.0006272);(119.05,0.08468159);(121.065,0.90818634);(121.066,0.45427757);(138.033,0.00035207);(145.028,0.00045222);(145.029,0.00086372);(147.044,0.0136483);(147.045,0.02510962);(147.058,0.00041679);(149.009,0.00091912);(149.01,0.0004354);(151.545,0.00027239);(152.923,0.00026902);(163.445,0.00026949);(164.51,0.00029733);(165.055,0.00243426);(165.056,0.00050404);(165.057,0.00045457)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(27.0234751,0.1734578971);(41.03912516,0.0771883624);(43.01838972,0.2203929496);(44.99765427,0.0954145285);(51.0234751,0.1103314296);(53.03912516,0.1205947569);(55.01838972,0.6648667184);(57.03403978,0.4661254228);(61.0289544,0.3363717748);(71.01330434,0.4608739264);(73.0289544,1.428428388);(75.04460446,0.3846190084);(81.03403978,0.1414047573);(83.04968984,0.0743230514);(93.03403978,1.10102556);(95.01330434,0.0745659828);(95.04968984,0.829194181);(103.0547752,0.123493831);(107.0496898,6.976400614);(119.0496898,1.10299854);(121.0653399,9.227519828);(123.08099,0.9286390235);(131.0496898,4.633107303);(133.0289544,0.0753752049);(135.0446045,0.1321566166);(137.0602545,0.209856244);(139.0395191,0.1297286552);(141.0551691,0.1173369043);(149.0602545,29.1085214);(151.0395191,0.2449898179);(167.0708192,40.23069732)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(27.0234751,1.446823347);(43.01838972,0.7647783191);(51.0234751,1.289281168);(53.03912516,1.737606014);(55.01838972,2.552532845);(55.05477522,0.6202595778);(57.03403978,1.462711596);(61.0289544,0.6672424732);(65.03912516,0.4893677718);(69.03403978,0.4900433456);(71.01330434,1.810905726);(73.0289544,4.460813841);(75.0234751,0.4416009747);(77.03912516,0.4392697125);(79.05477522,0.837618103);(87.04460446,0.4649635678);(91.05477522,0.5373184557);(93.03403978,1.712259146);(95.04968984,1.552578118);(103.0547752,1.052692914);(107.0496898,12.56747586);(117.0340398,0.5735045335);(119.0496898,1.8808006);(121.0653399,24.08778208);(123.0446045,0.5411604211);(123.08099,2.177840004);(125.0602545,0.5220924409);(131.0496898,5.219705877);(137.0602545,0.476742112);(149.0602545,15.14845298);(167.0708192,11.97377607)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,11.34069199);(29.03912516,2.064884378);(41.03912516,1.108750076);(43.01838972,1.506411399);(51.0234751,4.797453335);(53.03912516,3.072223061);(55.01838972,3.491897226);(57.03403978,1.946655439);(65.03912516,3.917164296);(71.01330434,2.983889537);(73.0289544,2.268266266);(75.0234751,4.869832146);(77.03912516,7.212560314);(79.01838972,1.286731194);(79.05477522,2.877129905);(81.03403978,2.240160737);(89.03912516,3.157332201);(91.05477522,5.284670578);(93.03403978,3.438495);(93.07042529,1.409248424);(95.04968984,1.400562706);(103.0547752,4.54388551);(105.0340398,0.7721177281);(105.0704253,1.177188637);(107.0496898,10.19861415);(119.0496898,3.152213467);(121.0653399,5.518221842);(123.08099,0.9676538336);(131.0496898,0.6948538904);(141.0551691,0.5949675399);(149.0602545,0.7052731915)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.2417372766);(39.0234751,0.0186053739);(41.00273965,0.1502973384);(44.99765427,0.1607123187);(47.01330434,0.021555766);(51.0234751,0.0301875076);(59.01330434,2.275031584);(67.01838972,0.0363862096);(71.01330434,0.0167928489);(73.0289544,0.0342454497);(85.0289544,0.0172932535);(91.01838972,0.022140091);(91.05477522,0.0109812037);(93.03403978,0.1364831874);(97.0289544,0.0351526447);(103.0547752,0.3052930406);(105.0340398,0.1420909098);(111.0446045,0.0186053739);(117.0340398,0.1516787595);(119.0496898,0.8217828773);(121.0289544,0.013668631);(121.0653399,12.97607327);(123.0446045,0.0333389564);(129.0340398,0.051963685);(133.0289544,0.072718821);(135.0446045,0.1429795019);(137.023869,0.0471293734);(139.0395191,0.262822859);(147.0446045,4.394716586);(149.023869,0.1476337892);(165.0551691,77.20990151)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(15.0234751,0.1885675322);(17.00273965,0.354274638);(39.0234751,0.1039890411);(41.00273965,0.7631219258);(44.99765427,1.158640843);(51.0234751,0.2071660221);(59.01330434,10.40916431);(71.01330434,0.1054611378);(73.0289544,0.2004074134);(79.05477522,0.1369326603);(85.0289544,0.1922799224);(91.01838972,0.3120857471);(91.05477522,0.1998627966);(93.03403978,1.118042971);(97.0289544,0.1104950231);(103.0547752,1.334837243);(105.0340398,1.561470956);(117.0340398,1.122011949);(119.0133043,0.1252974399);(119.0496898,2.907909599);(121.0289544,0.2071784149);(121.0653399,22.73495369);(123.0446045,0.3372003274);(129.0340398,0.4080480313);(133.0289544,0.5972741103);(135.0446045,0.3497631862);(137.023869,0.3660918548);(139.0395191,0.5445779107);(147.0446045,6.971452975);(149.023869,0.860865997);(165.0551691,44.01057433)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(15.0234751,0.4290385032);(29.00273965,0.5074589382);(41.00273965,14.88166554);(44.99765427,4.755176827);(51.0234751,1.02619013);(53.00273965,0.5033688133);(55.01838972,0.9529457289);(59.01330434,31.96570053);(63.0234751,0.4717754404);(68.99765427,0.7890661613);(71.01330434,0.4449497034);(73.0289544,0.7095203269);(89.03912516,0.4657650313);(91.01838972,2.764364952);(91.05477522,1.077244467);(93.03403978,6.263079469);(101.0391252,0.7583985638);(103.0547752,2.478125246);(105.0340398,3.16592095);(117.0340398,2.838341419);(119.0496898,3.769826576);(121.0289544,0.4506293548);(121.0653399,6.758795682);(129.0340398,0.9469575915);(133.0289544,0.4990871192);(135.0446045,0.4613313686);(137.023869,0.6100175639);(139.0395191,1.486087347);(147.0446045,5.078797171);(149.023869,0.9898619155);(165.0551691,1.700511573)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(95.04914,28.14);(95.04914,28.14);(95.04914,28.14);(95.04914,28.14);(95.04914,28.14);(95.04914,28.14);(107.04914,49.92);(107.04914,49.92);(107.04914,49.92);(107.04914,49.92);(107.04914,49.92);(107.04914,49.92);(107.04914,49.92);(121.06479,100.0);(121.06479,100.0);(121.06479,100.0);(121.06479,100.0);(121.06479,100.0);(121.06479,100.0);(121.06479,100.0);(149.05971,18.05);(149.05971,18.05);(149.05971,18.05);(149.05971,18.05);(149.05971,18.05);(167.07027,23.52);(167.07027,23.52);(167.07027,23.52);(167.07027,23.52);(167.07027,23.52);(167.07027,23.52);(167.07027,23.52)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(77.03858,11.63);(79.05423,31.06);(93.06988,21.27);(95.04914,13.84);(95.04914,13.84);(95.04914,13.84);(95.04914,13.84);(95.04914,13.84);(95.04914,13.84);(103.05423,11.73);(105.03349,8.21);(105.03349,8.21);(105.03349,8.21);(105.03349,8.21);(105.03349,8.21);(105.03349,8.21);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0);(107.04914,100.0);(121.06479,87.24);(121.06479,87.24);(121.06479,87.24);(121.06479,87.24);(121.06479,87.24);(121.06479,87.24);(121.06479,87.24)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03858,9.38);(51.02293,11.73);(53.03858,32.76);(65.03858,29.33);(67.05423,18.96);(75.02293,9.45);(77.03858,100.0);(79.05423,46.96);(89.03858,14.01);(91.05423,44.02);(93.06988,10.91);(95.04914,13.12);(95.04914,13.12);(95.04914,13.12);(95.04914,13.12);(95.04914,13.12);(95.04914,13.12);(103.05423,16.67);(105.03349,11.98);(105.03349,11.98);(105.03349,11.98);(105.03349,11.98);(105.03349,11.98);(105.03349,11.98);(107.04914,14.54);(107.04914,14.54);(107.04914,14.54);(107.04914,14.54);(107.04914,14.54);(107.04914,14.54);(107.04914,14.54);(121.06479,40.24);(121.06479,40.24);(121.06479,40.24);(121.06479,40.24);(121.06479,40.24);(121.06479,40.24);(121.06479,40.24);(131.04914,10.58);(131.04914,10.58)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(121.06589,100.0);(121.06589,100.0);(121.06589,100.0);(121.06589,100.0);(121.06589,100.0);(121.06589,100.0);(121.06589,100.0);(147.04515,34.77);(147.04515,34.77);(147.04515,34.77);(147.04515,34.77)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(93.03459,42.75);(93.03459,42.75);(93.03459,42.75);(93.03459,42.75);(93.03459,42.75);(103.05532,51.54);(119.05024,45.79);(119.05024,45.79);(119.05024,45.79);(119.05024,45.79);(119.05024,45.79);(121.06589,100.0);(121.06589,100.0);(121.06589,100.0);(121.06589,100.0);(121.06589,100.0);(121.06589,100.0);(121.06589,100.0);(129.03459,15.62);(129.03459,15.62)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,73.93);(59.01385,7.11);(63.02402,11.12);(65.03967,17.43);(89.03967,6.95);(93.03459,100.0);(93.03459,100.0);(93.03459,100.0);(93.03459,100.0);(93.03459,100.0);(103.05532,14.4);(117.03459,31.92);(117.03459,31.92);(117.03459,31.92);(117.03459,31.92);(119.05024,51.75);(119.05024,51.75);(119.05024,51.75);(119.05024,51.75);(119.05024,51.75)

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 Melilotic acid