Identification

PhytoHub ID
PHUB000230
Name
Prunetin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
284.267
Monoisotopic Mass
284.068473486
Chemical Formula
C16H12O5
IUPAC Name
5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one
InChI Key
KQMVAGISDHMXJJ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
SMILES
COC1=CC2=C(C(O)=C1)C(=O)C(=CO2)C1=CC=C(O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
5.86e-02 g/l
LogS (ALOGPS)
-3.69
LogP (ALOGPS)
3.36
Hydrogen Acceptors
5
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
75.99000000000001
Refractivity
76.1652
Polarizability
28.71558532516797
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.737551646594349
pKa (strongest acidic)
7.323399360483996
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Isoflavones

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Isoflavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
O-methylated isoflavonoids
Direct Parent Name
7-O-methylisoflavones
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Benzene and substituted derivatives", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Hydroxyisoflavonoids", "Isoflavones", "Organic oxides", "Oxacyclic compounds", "Pyranones and derivatives", "Vinylogous acids"]
External Descriptor Annotations
["Isoflavonoids", "a small molecule", "hydroxyisoflavone", "isoflavones", "methoxyisoflavone"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "7-o-methylisoflavone", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Ether", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyisoflavonoid", "Isoflavone", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Pyran", "Pyranone", "Vinylogous acid"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
GC-MSGC-EI-TOFpositiveNot AvailableView Spectrum(85.0,1.701702);(86.0,0.700701);(88.0,0.800801);(89.0,4.204204);(90.0,1.001001);(91.0,2.502503);(92.0,0.800801);(93.0,2.002002);(94.0,0.3003);(95.0,1.301301);(96.0,0.500501);(97.0,0.4004);(98.0,0.900901);(99.0,3.303303);(100.0,0.700701);(101.0,2.202202);(102.0,0.800801);(103.0,2.002002);(104.0,0.500501);(105.0,2.002002);(106.0,1.001001);(107.0,1.501502);(108.0,0.700701);(109.0,1.201201);(110.0,0.600601);(111.0,0.900901);(112.0,0.700701);(113.0,1.401401);(114.0,0.500501);(115.0,3.903904);(116.0,0.900901);(117.0,1.201201);(118.0,0.700701);(119.0,2.802803);(120.0,0.800801);(121.0,1.801802);(122.0,0.600601);(123.0,0.900901);(124.0,0.500501);(125.0,0.900901);(126.0,1.201201);(127.0,1.301301);(128.0,1.101101);(129.0,1.101101);(130.0,0.3003);(131.0,1.101101);(132.0,0.600601);(133.0,3.303303);(134.0,1.101101);(135.0,3.203203);(136.0,0.700701);(137.0,1.801802);(138.0,1.201201);(139.0,3.503504);(140.0,1.101101);(141.0,1.501502);(142.0,1.301301);(143.0,0.900901);(144.0,0.2002);(145.0,1.801802);(146.0,0.600601);(147.0,2.202202);(148.0,1.501502);(149.0,2.302302);(150.0,2.402402);(151.0,2.802803);(152.0,3.003003);(153.0,1.601602);(154.0,1.001001);(155.0,1.401401);(156.0,2.302302);(157.0,0.500501);(158.0,0.2002);(159.0,1.601602);(160.0,0.500501);(161.0,1.601602);(162.0,1.501502);(163.0,3.503504);(164.0,1.401401);(165.0,3.903904);(166.0,1.201201);(167.0,2.302302);(168.0,1.101101);(169.0,2.502503);(170.0,1.001001);(171.0,1.301301);(172.0,0.3003);(173.0,0.600601);(174.0,0.4004);(175.0,3.603604);(176.0,2.102102);(177.0,4.704705);(178.0,5.805806);(179.0,2.402402);(180.0,0.800801);(181.0,1.801802);(182.0,0.600601);(183.0,1.101101);(184.0,3.903904);(185.0,1.501502);(186.0,0.3003);(187.0,0.4004);(188.0,0.2002);(189.0,0.900901);(190.0,0.700701);(191.0,4.004004);(192.0,1.801802);(193.0,1.401401);(194.0,0.600601);(195.0,1.401401);(196.0,0.4004);(197.0,0.800801);(198.0,0.900901);(199.0,32.632633);(200.0,5.005005);(201.0,0.500501);(202.0,0.3003);(203.0,0.3003);(204.0,0.2002);(205.0,1.001001);(206.0,0.800801);(207.0,1.701702);(208.0,0.700701);(209.0,1.701702);(210.0,1.401401);(211.0,1.101101);(212.0,0.3003);(213.0,0.4004);(214.0,0.2002);(215.0,0.2002);(216.0,0.1001);(217.0,0.2002);(218.0,0.2002);(219.0,0.500501);(220.0,0.3003);(221.0,0.800801);(222.0,0.500501);(223.0,1.801802);(224.0,0.900901);(225.0,1.201201);(226.0,0.4004);(227.0,0.4004);(228.0,0.1001);(229.0,0.2002);(230.0,0.4004);(231.0,0.2002);(232.0,0.1001);(233.0,0.3003);(234.0,0.3003);(235.0,1.001001);(236.0,0.500501);(237.0,1.101101);(238.0,0.700701);(239.0,1.001001);(240.0,2.302302);(241.0,1.701702);(242.0,0.500501);(243.0,0.4004);(244.0,0.1001);(245.0,0.1001);(247.0,0.2002);(248.0,0.1001);(249.0,0.500501);(250.0,0.4004);(251.0,1.001001);(252.0,0.800801);(253.0,2.702703);(254.0,0.900901);(255.0,0.700701);(256.0,0.3003);(257.0,0.2002);(258.0,0.1001);(259.0,0.1001);(261.0,0.1001);(263.0,0.2002);(264.0,0.2002);(265.0,0.500501);(266.0,0.600601);(267.0,1.101101);(268.0,1.201201);(269.0,2.202202);(270.0,0.700701);(271.0,0.4004);(272.0,0.1001);(273.0,0.3003);(277.0,0.2002);(278.0,0.1001);(279.0,0.600601);(280.0,1.501502);(281.0,2.002002);(282.0,1.001001);(283.0,1.701702);(284.0,0.600601);(285.0,0.3003);(286.0,0.1001);(291.0,0.1001);(292.0,0.1001);(293.0,0.500501);(294.0,0.4004);(295.0,0.800801);(296.0,0.700701);(297.0,1.301301);(298.0,1.501502);(299.0,0.800801);(300.0,0.2002);(301.0,0.1001);(307.0,0.2002);(308.0,0.3003);(309.0,0.900901);(310.0,0.600601);(311.0,1.801802);(312.0,3.503504);(313.0,1.401401);(314.0,0.500501);(315.0,0.1001);(321.0,0.1001);(322.0,0.1001);(323.0,1.701702);(324.0,0.900901);(325.0,1.101101);(326.0,0.500501);(327.0,0.600601);(328.0,0.2002);(329.0,0.1001);(337.0,0.2002);(338.0,0.500501);(339.0,1.101101);(340.0,3.503504);(341.0,3.903904);(342.0,1.401401);(343.0,0.4004);(344.0,0.1001);(351.0,0.1001);(352.0,0.1001);(353.0,0.600601);(354.0,1.201201);(355.0,1.301301);(356.0,0.600601);(357.0,0.2002);(367.0,0.500501);(368.0,1.201201);(369.0,2.402402);(370.0,9.209209);(371.0,4.804805);(372.0,1.901902);(373.0,0.500501);(374.0,0.1001);(381.0,0.2002);(382.0,0.500501);(383.0,1.201201);(384.0,0.800801);(385.0,0.4004);(386.0,0.1001);(395.0,0.1001);(396.0,0.2002);(397.0,0.700701);(398.0,1.201201);(399.0,0.700701);(400.0,0.2002);(407.0,0.1001);(408.0,0.1001);(409.0,0.1001);(410.0,0.3003);(411.0,2.202202);(412.0,14.014014);(413.0,100.0);(414.0,39.73974);(415.0,15.215215);(416.0,3.803804);(417.0,0.800801);(418.0,0.1001);(427.0,0.600601);(428.0,1.101101);(429.0,0.4004);(430.0,0.1001)
GC-MSGC-EI-TOFpositiveNot AvailableView Spectrum(85.0,1.701702);(86.0,0.700701);(88.0,0.800801);(89.0,4.204204);(90.0,1.001001);(91.0,2.502503);(92.0,0.800801);(93.0,2.002002);(94.0,0.3003);(95.0,1.301301);(96.0,0.500501);(97.0,0.4004);(98.0,0.900901);(99.0,3.303303);(100.0,0.700701);(101.0,2.202202);(102.0,0.800801);(103.0,2.002002);(104.0,0.500501);(105.0,2.002002);(106.0,1.001001);(107.0,1.501502);(108.0,0.700701);(109.0,1.201201);(110.0,0.600601);(111.0,0.900901);(112.0,0.700701);(113.0,1.401401);(114.0,0.500501);(115.0,3.903904);(116.0,0.900901);(117.0,1.201201);(118.0,0.700701);(119.0,2.802803);(120.0,0.800801);(121.0,1.801802);(122.0,0.600601);(123.0,0.900901);(124.0,0.500501);(125.0,0.900901);(126.0,1.201201);(127.0,1.301301);(128.0,1.101101);(129.0,1.101101);(130.0,0.3003);(131.0,1.101101);(132.0,0.600601);(133.0,3.303303);(134.0,1.101101);(135.0,3.203203);(136.0,0.700701);(137.0,1.801802);(138.0,1.201201);(139.0,3.503504);(140.0,1.101101);(141.0,1.501502);(142.0,1.301301);(143.0,0.900901);(144.0,0.2002);(145.0,1.801802);(146.0,0.600601);(147.0,2.202202);(148.0,1.501502);(149.0,2.302302);(150.0,2.402402);(151.0,2.802803);(152.0,3.003003);(153.0,1.601602);(154.0,1.001001);(155.0,1.401401);(156.0,2.302302);(157.0,0.500501);(158.0,0.2002);(159.0,1.601602);(160.0,0.500501);(161.0,1.601602);(162.0,1.501502);(163.0,3.503504);(164.0,1.401401);(165.0,3.903904);(166.0,1.201201);(167.0,2.302302);(168.0,1.101101);(169.0,2.502503);(170.0,1.001001);(171.0,1.301301);(172.0,0.3003);(173.0,0.600601);(174.0,0.4004);(175.0,3.603604);(176.0,2.102102);(177.0,4.704705);(178.0,5.805806);(179.0,2.402402);(180.0,0.800801);(181.0,1.801802);(182.0,0.600601);(183.0,1.101101);(184.0,3.903904);(185.0,1.501502);(186.0,0.3003);(187.0,0.4004);(188.0,0.2002);(189.0,0.900901);(190.0,0.700701);(191.0,4.004004);(192.0,1.801802);(193.0,1.401401);(194.0,0.600601);(195.0,1.401401);(196.0,0.4004);(197.0,0.800801);(198.0,0.900901);(199.0,32.632633);(200.0,5.005005);(201.0,0.500501);(202.0,0.3003);(203.0,0.3003);(204.0,0.2002);(205.0,1.001001);(206.0,0.800801);(207.0,1.701702);(208.0,0.700701);(209.0,1.701702);(210.0,1.401401);(211.0,1.101101);(212.0,0.3003);(213.0,0.4004);(214.0,0.2002);(215.0,0.2002);(216.0,0.1001);(217.0,0.2002);(218.0,0.2002);(219.0,0.500501);(220.0,0.3003);(221.0,0.800801);(222.0,0.500501);(223.0,1.801802);(224.0,0.900901);(225.0,1.201201);(226.0,0.4004);(227.0,0.4004);(228.0,0.1001);(229.0,0.2002);(230.0,0.4004);(231.0,0.2002);(232.0,0.1001);(233.0,0.3003);(234.0,0.3003);(235.0,1.001001);(236.0,0.500501);(237.0,1.101101);(238.0,0.700701);(239.0,1.001001);(240.0,2.302302);(241.0,1.701702);(242.0,0.500501);(243.0,0.4004);(244.0,0.1001);(245.0,0.1001);(247.0,0.2002);(248.0,0.1001);(249.0,0.500501);(250.0,0.4004);(251.0,1.001001);(252.0,0.800801);(253.0,2.702703);(254.0,0.900901);(255.0,0.700701);(256.0,0.3003);(257.0,0.2002);(258.0,0.1001);(259.0,0.1001);(261.0,0.1001);(263.0,0.2002);(264.0,0.2002);(265.0,0.500501);(266.0,0.600601);(267.0,1.101101);(268.0,1.201201);(269.0,2.202202);(270.0,0.700701);(271.0,0.4004);(272.0,0.1001);(273.0,0.3003);(277.0,0.2002);(278.0,0.1001);(279.0,0.600601);(280.0,1.501502);(281.0,2.002002);(282.0,1.001001);(283.0,1.701702);(284.0,0.600601);(285.0,0.3003);(286.0,0.1001);(291.0,0.1001);(292.0,0.1001);(293.0,0.500501);(294.0,0.4004);(295.0,0.800801);(296.0,0.700701);(297.0,1.301301);(298.0,1.501502);(299.0,0.800801);(300.0,0.2002);(301.0,0.1001);(307.0,0.2002);(308.0,0.3003);(309.0,0.900901);(310.0,0.600601);(311.0,1.801802);(312.0,3.503504);(313.0,1.401401);(314.0,0.500501);(315.0,0.1001);(321.0,0.1001);(322.0,0.1001);(323.0,1.701702);(324.0,0.900901);(325.0,1.101101);(326.0,0.500501);(327.0,0.600601);(328.0,0.2002);(329.0,0.1001);(337.0,0.2002);(338.0,0.500501);(339.0,1.101101);(340.0,3.503504);(341.0,3.903904);(342.0,1.401401);(343.0,0.4004);(344.0,0.1001);(351.0,0.1001);(352.0,0.1001);(353.0,0.600601);(354.0,1.201201);(355.0,1.301301);(356.0,0.600601);(357.0,0.2002);(367.0,0.500501);(368.0,1.201201);(369.0,2.402402);(370.0,9.209209);(371.0,4.804805);(372.0,1.901902);(373.0,0.500501);(374.0,0.1001);(381.0,0.2002);(382.0,0.500501);(383.0,1.201201);(384.0,0.800801);(385.0,0.4004);(386.0,0.1001);(395.0,0.1001);(396.0,0.2002);(397.0,0.700701);(398.0,1.201201);(399.0,0.700701);(400.0,0.2002);(407.0,0.1001);(408.0,0.1001);(409.0,0.1001);(410.0,0.3003);(411.0,2.202202);(412.0,14.014014);(413.0,100.0);(414.0,39.73974);(415.0,15.215215);(416.0,3.803804);(417.0,0.800801);(418.0,0.1001);(427.0,0.600601);(428.0,1.101101);(429.0,0.4004);(430.0,0.1001)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(94.04131312,1.604718091);(105.0334885,2.588262819);(106.0413131,1.505290263);(117.0334885,1.4991516);(118.0413131,2.710768056);(119.0491377,1.979416702);(122.0362272,4.409733626);(123.0440518,1.567919036);(124.0518764,1.762397753);(132.020578,1.793122117);(134.0362272,2.093336682);(135.0440518,1.546098446);(138.0311413,2.564444493);(139.0389659,1.76793265);(148.0154921,1.983077104);(150.0311413,2.826309387);(151.0389659,1.944599212);(200.0467905,2.022616143);(240.0417046,1.529561363);(241.0495292,1.441064641);(254.0573538,8.877332631);(255.0607424,1.517212394);(255.0651784,8.465919083);(256.0685696,1.448168363);(256.073003,17.28271988);(257.0763967,2.958950862);(266.0573538,3.336620826);(267.0651784,2.874413904);(283.0600925,2.041193379);(284.0679171,8.503415804);(285.0713101,1.554232692)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(73.04679982,5.195870329);(75.02606472,1.24231081);(175.0573631,1.607196697);(179.0522772,1.232586209);(189.0730123,1.061795319);(191.0522772,1.187320471);(191.0886615,2.092944366);(195.0835756,1.078158976);(205.0679264,1.210619045);(206.075751,0.8002459732);(207.0835756,2.129109489);(222.0706651,1.11942173);(223.0784897,1.599080275);(239.0734038,1.186569336);(327.1047022,1.732708502);(341.0839671,2.397660024);(355.0996163,3.107153628);(356.1022934,0.8328527855);(356.1074409,1.681652342);(357.1152655,1.497141573);(383.1129276,0.8486447869);(385.1285768,3.687567077);(386.1308084,1.218361385);(398.1364014,1.255966979);(400.1520506,2.667343456);(401.1543243,0.9123409876);(412.1156663,1.3186698);(413.1234909,6.181406396);(414.1257615,2.113830187);(415.1241728,0.8160570572);(428.1469647,0.9189739844)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(25.00727602,1.00694298);(94.04131312,0.9600465578);(105.0334885,0.9101240206);(106.0413131,0.9005623749);(117.0334885,0.8281709178);(118.0413131,2.456424487);(119.0491377,1.403851618);(122.0362272,2.182181433);(123.0440518,1.372993703);(134.0362272,0.9141013679);(148.0154921,1.586586657);(150.0311413,2.455768865);(151.0389659,1.607973623);(166.0260554,0.860247456);(200.0467905,0.9077028891);(214.0260554,0.8229461685);(228.0417046,0.9292858122);(240.0417046,1.00646594);(241.0495292,1.418249506);(242.0573538,0.9016408204);(254.0573538,6.922959287);(255.0607424,1.183193203);(255.0651784,5.284199348);(256.0685696,0.9039078032);(256.073003,10.99666264);(257.0763967,1.882723589);(266.0573538,1.559814469);(267.0651784,1.741393317);(283.0600925,1.221174416);(284.0679171,5.023059159);(285.0713101,0.9181019651)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(25.00727602,1.00694298);(94.04131312,0.9600465578);(105.0334885,0.9101240206);(106.0413131,0.9005623749);(117.0334885,0.8281709178);(118.0413131,2.456424487);(119.0491377,1.403851618);(122.0362272,2.182181433);(123.0440518,1.372993703);(134.0362272,0.9141013679);(148.0154921,1.586586657);(150.0311413,2.455768865);(151.0389659,1.607973623);(166.0260554,0.860247456);(200.0467905,0.9077028891);(214.0260554,0.8229461685);(228.0417046,0.9292858122);(240.0417046,1.00646594);(241.0495292,1.418249506);(242.0573538,0.9016408204);(254.0573538,6.922959287);(255.0607424,1.183193203);(255.0651784,5.284199348);(256.0685696,0.9039078032);(256.073003,10.99666264);(257.0763967,1.882723589);(266.0573538,1.559814469);(267.0651784,1.741393317);(283.0600925,1.221174416);(284.0679171,5.023059159);(285.0713101,0.9181019651)
LC-MS/MSESI-TOFNegativeNot AvailableView Spectrum(117.0357,49.0);(132.0237,55.0);(133.0302,93.0);(135.0101,85.0);(161.0247,24.0);(167.0531,23.0);(169.0665,31.0);(180.0616,24.0);(181.0661,21.0);(185.0614,23.0);(195.0467,59.0);(196.0539,49.0);(197.063,52.0);(208.0548,63.0);(209.0631,86.0);(211.0418,31.0);(223.0422,320.0);(224.0489,311.0);(225.0569,215.0);(226.0541,46.0);(235.0414,21.0);(237.058,23.0);(251.0366,198.0);(252.0449,225.0);(253.0526,999.0);(254.0565,203.0);(255.0594,31.0);(279.0331,31.0);(281.0477,89.0)
LC-MS/MSESI-TOFNegativeNot AvailableView Spectrum(117.0357,49.0);(132.0237,55.0);(133.0302,93.0);(135.0101,85.0);(161.0247,24.0);(167.0531,23.0);(169.0665,31.0);(180.0616,24.0);(181.0661,21.0);(185.0614,23.0);(195.0467,59.0);(196.0539,49.0);(197.063,52.0);(208.0548,63.0);(209.0631,86.0);(211.0418,31.0);(223.0422,320.0);(224.0489,311.0);(225.0569,215.0);(226.0541,46.0);(235.0414,21.0);(237.058,23.0);(251.0366,198.0);(252.0449,225.0);(253.0526,999.0);(254.0565,203.0);(255.0594,31.0);(279.0331,31.0);(281.0477,89.0)
LC-MS/MSESI-TOFNegativeNot AvailableView Spectrum(146.9835,2.0);(157.0114,5.0);(161.0264,3.0);(174.9563,2.0);(201.0381,6.0);(223.0305,2.0);(239.0347,2.0);(240.0422,3.0);(265.1479,3.0);(267.0291,2.0);(268.0383,181.0);(269.0407,30.0);(270.0436,3.0);(274.9756,2.0);(280.9837,3.0);(283.0618,999.0);(284.065,193.0);(285.0675,26.0);(286.0682,3.0);(292.9826,2.0);(373.0316,4.0);(382.984,2.0);(388.9991,2.0);(395.0715,3.0);(413.0163,2.0);(417.0578,2.0);(419.0348,2.0);(457.046,2.0);(557.0062,2.0);(611.0933,2.0);(651.0764,2.0);(673.0671,5.0)
LC-MS/MSESI-TOFNegativeNot AvailableView Spectrum(132.0226,199.0);(195.0485,126.0);(211.0416,376.0);(212.0461,170.0);(223.0419,230.0);(224.0495,116.0);(226.0317,133.0);(239.0368,999.0);(240.0438,274.0);(267.0323,743.0);(268.0396,630.0)
LC-MS/MSESI-TOFNegativeNot AvailableView Spectrum(211.0418,32.0);(223.0427,76.0);(224.05,64.0);(226.03,52.0);(239.0376,265.0);(240.0438,168.0);(267.0322,234.0);(268.0397,999.0);(269.0439,173.0);(270.0469,32.0);(283.064,27.0)
LC-MS/MSESI-TOFNegativeNot AvailableView Spectrum(268.0399,47.0);(283.0634,999.0);(284.0671,117.0);(285.0691,24.0)
LC-MS/MSESI-TOFNegativeNot AvailableView Spectrum(239.0369,39.0);(240.0425,26.0);(267.031,31.0);(268.0405,999.0);(269.0442,125.0);(270.0476,20.0);(283.0639,562.0);(284.0667,80.0)
LC-MS/MSESI-TOFNegativeNot AvailableView Spectrum(146.9835,2.0);(157.0114,5.0);(161.0264,3.0);(174.9563,2.0);(201.0381,6.0);(223.0305,2.0);(239.0347,2.0);(240.0422,3.0);(265.1479,3.0);(267.0291,2.0);(268.0383,181.0);(269.0407,30.0);(270.0436,3.0);(274.9756,2.0);(280.9837,3.0);(283.0618,999.0);(284.065,193.0);(285.0675,26.0);(286.0682,3.0);(292.9826,2.0);(373.0316,4.0);(382.984,2.0);(388.9991,2.0);(395.0715,3.0);(413.0163,2.0);(417.0578,2.0);(419.0348,2.0);(457.046,2.0);(557.0062,2.0);(611.0933,2.0);(651.0764,2.0);(673.0671,5.0)
LC-MS/MSESI-TOFNegativeNot AvailableView Spectrum(132.0226,199.0);(195.0485,126.0);(211.0416,376.0);(212.0461,170.0);(223.0419,230.0);(224.0495,116.0);(226.0317,133.0);(239.0368,999.0);(240.0438,274.0);(267.0323,743.0);(268.0396,630.0)
LC-MS/MSESI-TOFNegativeNot AvailableView Spectrum(211.0418,32.0);(223.0427,76.0);(224.05,64.0);(226.03,52.0);(239.0376,265.0);(240.0438,168.0);(267.0322,234.0);(268.0397,999.0);(269.0439,173.0);(270.0469,32.0);(283.064,27.0)
LC-MS/MSLC-ESI-TOFnegativeNot AvailableView Spectrum(268.0399,4.704705);(283.0634,100.0);(284.0671,11.711712);(285.0691,2.402402)
LC-MS/MSLC-ESI-TOFnegativeNot AvailableView Spectrum(239.0369,3.903904);(240.0425,2.602603);(267.031,3.103103);(268.0405,100.0);(269.0442,12.512513);(270.0476,2.002002);(283.0639,56.256256);(284.0667,8.008008)
LC-MS/MSLC-ESI-TOFnegativeNot AvailableView Spectrum(132.0226,19.91992);(195.0485,12.612613);(211.0416,37.637638);(212.0461,17.017017);(223.0419,23.023023);(224.0495,11.611612);(226.0317,13.313313);(239.0368,100.0);(240.0438,27.427427);(267.0323,74.374374);(268.0396,63.063063)
LC-MS/MSLC-ESI-TOFnegativeNot AvailableView Spectrum(211.0418,3.203203);(223.0427,7.607608);(224.05,6.406406);(226.03,5.205205);(239.0376,26.526527);(240.0438,16.816817);(267.0322,23.423423);(268.0397,100.0);(269.0439,17.317317);(270.0469,3.203203);(283.064,2.702703)
LC-MS/MSLC-ESI-QFTpositivelowView Spectrum(145.0283,1.124401914);(159.0439,1.073896863);(163.0388,3.407761829);(167.0337,14.70494418);(179.0335,0.9463051568);(183.0799,0.552897395);(187.0387,0.6432748538);(197.0593,1.01010101);(201.0906,1.161616162);(211.0751,1.863370548);(213.018,0.3242955875);(214.0624,0.4146730463);(225.054,0.6645401382);(229.0856,25.26847422);(239.07,2.878787879);(241.0856,1.233386497);(242.057,0.5502392344);(243.0651,0.4837852206);(257.0806,13.76395534);(267.0652,0.7894736842);(270.052,0.5582137161);(285.0755,26.58160553)
LC-MS/MSLC-ESI-ITpositivelowView Spectrum(123.0004,0.9283327144);(132.9599,0.7550439411);(144.9887,5.156578785);(158.9986,2.564673846);(162.9873,6.067582622);(166.9814,24.75553905);(179.0162,0.7698972645);(187.1082,0.8664438668);(201.0635,0.8986260676);(211.0668,1.507612328);(229.0932,21.39373685);(239.1099,2.584478277);(241.1747,1.076865949);(257.0817,15.64550068);(267.1136,7.577670504);(270.1273,1.24272806);(285.1193,6.208689194)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(268.0399,4.7);(283.0634,100.0);(284.0671,11.71);(285.0691,2.4)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(239.0369,3.9);(240.0425,2.6);(267.031,3.1);(268.0405,100.0);(269.0442,12.51);(270.0476,2.0);(283.0639,56.26);(284.0667,8.01)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(211.0418,3.2);(223.0427,7.61);(224.05,6.41);(226.03,5.21);(239.0376,26.53);(240.0438,16.82);(267.0322,23.42);(268.0397,100.0);(269.0439,17.32);(270.0469,3.2);(283.064,2.7)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(132.0226,19.92);(195.0485,12.61);(211.0416,37.64);(212.0461,17.02);(223.0419,23.02);(224.0495,11.61);(226.0317,13.31);(239.0368,100.0);(240.0438,27.43);(267.0323,74.37);(268.0396,63.06)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(43.01838972,0.0100592516);(51.0234751,0.0054077636);(55.01838972,0.0930250704);(57.03403978,0.100330109);(69.03403978,0.073244666);(79.01838972,0.0474827241);(95.04968984,0.008837036);(119.0496898,0.1971581211);(133.0289544,0.0070864478);(135.008219,0.01118393);(135.0446045,0.0356333683);(151.0395191,0.0049291546);(161.023869,0.010568784);(167.0344337,0.6637534885);(185.023869,0.0040983026);(207.0657338,0.0105894077);(211.0395191,0.0069029241);(213.0551691,0.004647489);(217.0500838,0.0938578306);(223.0395191,0.0140282273);(225.0551691,0.0079509592);(227.0344337,0.0055398575);(229.0500838,0.0409083239);(231.0657338,0.1131177176);(237.0551691,0.0103450645);(243.0657338,0.2853836765);(253.0500838,4.851430748);(255.0657338,1.849927137);(257.0449984,0.1531484048);(259.0606485,0.1171462913);(285.0762985,91.16227772)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(43.01838972,0.1506242158);(51.0234751,0.4014204685);(55.01838972,0.1511031287);(57.03403978,0.0568581015);(67.01838972,0.0351980267);(69.03403978,0.203866174);(79.01838972,0.370866367);(95.04968984,0.0260066444);(119.0496898,0.3980594418);(133.0289544,0.0514654282);(135.008219,0.0398210929);(135.0446045,0.1673528083);(151.0395191,0.0603764348);(167.0344337,1.081283661);(185.023869,0.0322099975);(199.0395191,0.1178547975);(207.0657338,0.224575141);(211.0395191,0.2210311761);(213.0551691,0.0361053847);(217.0500838,0.4075361716);(223.0395191,0.1414948315);(225.0551691,0.1577350044);(229.0500838,0.731418974);(231.0657338,0.7706789213);(237.0551691,0.0648131957);(243.0657338,2.992104446);(253.0500838,9.915717208);(255.0657338,4.363583026);(257.0449984,0.4926868603);(259.0606485,0.2760701075);(285.0762985,75.86008276)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(51.0234751,2.966285623);(57.03403978,1.599222994);(67.01838972,1.121045087);(77.03912516,0.9110997474);(79.01838972,2.480066608);(89.03912516,2.581104511);(93.03403978,0.9384005127);(95.04968984,2.026058667);(119.0496898,7.97720001);(121.0289544,1.255661561);(125.023869,1.890449774);(133.0289544,0.8994581595);(135.008219,9.374907858);(135.0446045,1.645725883);(137.023869,2.641046765);(151.0395191,0.9615040145);(161.0602545,1.029678914);(167.0344337,7.605618141);(185.023869,1.951978764);(199.0395191,2.154428014);(211.0395191,3.583579284);(213.0551691,3.325868494);(223.0395191,7.447993543);(225.0551691,4.35126831);(227.0344337,0.9432260384);(229.0500838,1.211559785);(237.0551691,0.9701478392);(243.0657338,2.382894037);(253.0500838,11.77811166);(255.0657338,7.06604996);(285.0762985,2.928359447)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(29.00273965,0.0180337481);(31.01838972,0.1810526903);(41.00273965,0.0416291747);(55.01838972,0.0909607025);(67.01838972,0.0488512151);(77.00273965,0.0048369907);(91.01838972,0.0020305391);(93.03403978,0.001111356);(117.0340398,0.2687318404);(131.0133043,0.0746374203);(132.9925689,0.0046749991);(133.0289544,0.1986824332);(135.008219,0.0026260751);(149.023869,0.00222281);(159.008219,0.0051716938);(161.023869,0.0005336602);(165.0187836,0.6359161908);(205.0500838,0.0107423526);(211.0395191,0.0012033124);(215.0344337,0.0277837566);(221.023869,0.000873283);(223.0395191,0.0038962834);(227.0344337,0.0321582051);(229.0500838,0.0218024031);(235.0395191,0.021335511);(241.0500838,0.0709978833);(251.0344337,1.237234277);(253.0500838,1.22340571);(255.0293483,0.0122375237);(257.0449984,0.0834577314);(283.0606485,95.67116823)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(29.00273965,0.0641560503);(31.01838972,0.3710339624);(41.00273965,0.4488264591);(55.01838972,0.5972001228);(67.01838972,0.0786608795);(77.00273965,0.0283597537);(93.03403978,0.0617734363);(117.0340398,0.7052454237);(131.0133043,0.0259776467);(132.9925689,0.0323041895);(133.0289544,0.1291802531);(135.008219,0.0690462432);(149.023869,0.282721897);(151.0395191,0.171773548);(159.008219,0.2547018036);(161.023869,0.0391251396);(165.0187836,1.630574815);(191.0344337,0.02156889);(205.0500838,0.04860514);(211.0395191,0.0668576191);(215.0344337,0.1514070632);(223.0395191,0.1017559243);(227.0344337,0.8715325782);(229.0500838,0.1650869933);(235.0395191,0.1434580186);(241.0500838,1.339809134);(251.0344337,3.472222574);(253.0500838,4.16288303);(255.0293483,0.1864897201);(257.0449984,0.3357482173);(283.0606485,83.94191348)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00273965,3.221328117);(55.01838972,2.262755916);(65.00273965,2.143032281);(75.0234751,0.8339638517);(87.0234751,0.8992309168);(91.01838972,1.323503328);(93.03403978,3.639382306);(97.0289544,1.532429114);(107.0133043,0.8837586288);(117.0340398,15.18896205);(123.008219,2.221360549);(131.0133043,1.150222646);(132.9925689,1.142527901);(133.0289544,2.111908078);(135.008219,3.504564178);(149.023869,1.447119678);(157.0289544,1.364758699);(159.008219,0.976037142);(159.0446045,2.738253574);(161.023869,1.60542871);(165.0187836,7.07988568);(197.023869,0.8970119756);(211.0395191,5.469016404);(215.0344337,0.7725300465);(223.0395191,2.989625622);(227.0344337,3.797693021);(235.0395191,1.029020554);(241.0500838,7.091252797);(251.0344337,4.86310066);(253.0500838,8.59229655);(283.0606485,7.22803903)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(283.0612,100.0);(283.0612,100.0);(283.0612,100.0);(283.0612,100.0);(283.0612,100.0);(283.0612,100.0);(283.0612,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(283.0612,100.0);(283.0612,100.0);(283.0612,100.0);(283.0612,100.0);(283.0612,100.0);(283.0612,100.0);(283.0612,100.0)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00329,25.02);(105.03459,21.76);(105.03459,21.76);(117.03459,29.92);(117.03459,29.92);(117.03459,29.92);(133.0295,31.67);(133.0295,31.67);(187.04007,17.79);(187.04007,17.79);(187.04007,17.79);(187.04007,17.79);(187.04007,17.79);(187.04007,17.79);(211.04007,91.97);(211.04007,91.97);(211.04007,91.97);(211.04007,91.97);(211.04007,91.97);(213.05572,33.58);(213.05572,33.58);(213.05572,33.58);(213.05572,33.58);(215.03498,15.89);(215.03498,15.89);(223.04007,25.5);(225.05572,24.38);(225.05572,24.38);(225.05572,24.38);(225.05572,24.38);(227.03498,20.22);(227.03498,20.22);(227.03498,20.22);(227.03498,20.22);(227.03498,20.22);(227.03498,20.22);(239.03498,54.98);(241.05063,17.36);(241.05063,17.36);(241.05063,17.36);(241.05063,17.36);(241.05063,17.36);(241.05063,17.36);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(255.06628,16.31);(255.06628,16.31);(255.06628,16.31);(255.06628,16.31);(255.06628,16.31);(255.06628,16.31);(255.06628,16.31);(255.06628,16.31);(255.06628,16.31);(255.06628,16.31);(255.06628,16.31);(255.06628,16.31);(255.06628,16.31);(255.06628,16.31);(255.06628,16.31);(255.06628,16.31)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(285.07575,100.0);(285.07575,100.0);(285.07575,100.0);(285.07575,100.0);(285.07575,100.0);(285.07575,100.0);(285.07575,100.0);(285.07575,100.0);(285.07575,100.0);(285.07575,100.0);(285.07575,100.0);(285.07575,100.0);(285.07575,100.0);(285.07575,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(285.07575,100.0);(285.07575,100.0);(285.07575,100.0);(285.07575,100.0);(285.07575,100.0);(285.07575,100.0);(285.07575,100.0);(285.07575,100.0);(285.07575,100.0);(285.07575,100.0);(285.07575,100.0);(285.07575,100.0);(285.07575,100.0);(285.07575,100.0)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(91.05423,16.44);(105.03349,25.16);(105.03349,25.16);(107.04914,14.58);(107.04914,14.58);(119.04914,27.18);(119.04914,27.18);(139.03897,18.34);(151.03897,15.23);(151.03897,15.23);(167.03389,28.17);(167.03389,28.17);(167.03389,28.17);(167.03389,28.17);(179.03389,16.3);(179.03389,16.3);(185.05971,13.15);(185.05971,13.15);(191.03389,15.73);(191.03389,15.73);(201.05462,14.26);(201.05462,14.26);(201.05462,14.26);(201.05462,14.26);(215.03389,16.26);(215.03389,16.26);(215.03389,16.26);(227.07027,13.58);(227.07027,13.58);(227.07027,13.58);(229.04954,28.69);(229.04954,28.69);(229.04954,28.69);(229.04954,28.69);(229.04954,28.69);(229.04954,28.69);(231.06519,33.95);(231.06519,33.95);(231.06519,33.95);(231.06519,33.95);(239.07027,26.28);(239.07027,26.28);(239.07027,26.28);(239.07027,26.28);(239.07027,26.28);(239.07027,26.28);(239.07027,26.28);(241.04954,36.01);(241.04954,36.01);(241.04954,36.01);(241.04954,36.01);(241.04954,36.01);(241.04954,36.01);(241.04954,36.01);(241.04954,36.01);(243.06519,56.42);(243.06519,56.42);(255.06519,92.82);(255.06519,92.82);(255.06519,92.82);(255.06519,92.82);(255.06519,92.82);(255.06519,92.82);(255.06519,92.82);(255.06519,92.82);(255.06519,92.82);(255.06519,92.82);(255.06519,92.82);(255.06519,92.82);(257.08084,35.54);(257.08084,35.54);(257.08084,35.54);(257.08084,35.54);(257.08084,35.54);(257.08084,35.54);(257.08084,35.54);(257.08084,35.54);(257.08084,35.54);(257.08084,35.54);(257.08084,35.54);(257.08084,35.54);(257.08084,35.54);(257.08084,35.54);(257.08084,35.54);(257.08084,35.54);(257.08084,35.54);(257.08084,35.54);(257.08084,35.54);(257.08084,35.54);(257.08084,35.54);(257.08084,35.54);(267.06519,23.5);(267.06519,23.5);(267.06519,23.5);(267.06519,23.5);(267.06519,23.5);(267.06519,23.5);(267.06519,23.5);(267.06519,23.5);(267.06519,23.5);(267.06519,23.5);(267.06519,23.5);(283.0601,100.0);(283.0601,100.0)

Food Sources

NameGroup
LiquoriceConfectioneries and desserts PublicationsShow
Red cloverPulses and beans PublicationsShow
Tart cherryFruit, Drupes PublicationsShow

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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