Prunetin
precursor
Showing entry for Prunetin
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
Structure for Prunetin
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 Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| GC-MS | GC-EI-TOF | positive | Not Available | View 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-MS | GC-EI-TOF | positive | Not Available | View 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-MS | GC-MS | Positive | Not Available | View 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-MS | GC-MS | Positive | Not Available | View 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-MS | GC-MS | Ei | Not Available | View 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-MS | GC-MS | Ei | Not Available | View 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/MS | ESI-TOF | Negative | Not Available | View 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/MS | ESI-TOF | Negative | Not Available | View 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/MS | ESI-TOF | Negative | Not Available | View 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/MS | ESI-TOF | Negative | Not Available | View 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/MS | ESI-TOF | Negative | Not Available | View 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/MS | ESI-TOF | Negative | Not Available | View Spectrum | (268.0399,47.0);(283.0634,999.0);(284.0671,117.0);(285.0691,24.0) | |
| LC-MS/MS | ESI-TOF | Negative | Not Available | View 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/MS | ESI-TOF | Negative | Not Available | View 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/MS | ESI-TOF | Negative | Not Available | View 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/MS | ESI-TOF | Negative | Not Available | View 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/MS | LC-ESI-TOF | negative | Not Available | View Spectrum | (268.0399,4.704705);(283.0634,100.0);(284.0671,11.711712);(285.0691,2.402402) | |
| LC-MS/MS | LC-ESI-TOF | negative | Not Available | View 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/MS | LC-ESI-TOF | negative | Not Available | View 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/MS | LC-ESI-TOF | negative | Not Available | View 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/MS | LC-ESI-QFT | positive | low | View 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/MS | LC-ESI-IT | positive | low | View 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/MS | Not Available | Positive | Not Available | View Spectrum | (268.0399,4.7);(283.0634,100.0);(284.0671,11.71);(285.0691,2.4) | |
| LC-MS/MS | Not Available | Positive | Not Available | View 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/MS | Not Available | Positive | Not Available | View 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/MS | Not Available | Positive | Not Available | View 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/MS | Not Available | Positive | low | View 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/MS | Not Available | Positive | med | View 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/MS | Not Available | Positive | high | View 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/MS | Not Available | Negative | low | View 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/MS | Not Available | Negative | med | View 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/MS | Not Available | Negative | high | View 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/MS | Not Available | Negative | low | View 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/MS | Not Available | Negative | medium | View 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/MS | Not Available | Negative | high | View 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/MS | Not Available | Positive | low | View 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/MS | Not Available | Positive | medium | View 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/MS | Not Available | Positive | high | View 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
| Name | Group | |||
|---|---|---|---|---|
| Liquorice | Confectioneries and desserts | Publications | Show | |
| Red clover | Pulses and beans | Publications | Show | |
| Tart cherry | Fruit, Drupes | Publications | Show |
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