precursor

Showing entry for Galangin

Identification

PhytoHub ID
PHUB000658
Name
Galangin
Systematic Name
Not Available
Synonyms
  • 3,5,7-Trihydroxyflavone
CAS Number
Not Available
Average Mass
270.24
Monoisotopic Mass
270.052823422
Chemical Formula
C15H10O5
IUPAC Name
3,5,7-trihydroxy-2-phenyl-4H-chromen-4-one
InChI Key
VCCRNZQBSJXYJD-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H
SMILES
OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC=CC=C2)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.17e-01 g/l
LogS (ALOGPS)
-3.36
LogP (ALOGPS)
2.39
Hydrogen Acceptors
5
Hydrogen Donors
3
Rotatable Bond Count
1
Polar Surface Area
86.99000000000001
Refractivity
72.9004
Polarizability
26.540984943508562
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.8776728953313913
pKa (strongest acidic)
6.383248543296597
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
Flavonols

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Flavones
Direct Parent Name
Flavonols
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Benzene and substituted derivatives", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Polyols", "Pyranones and derivatives", "Vinylogous acids"]
External Descriptor Annotations
["7-hydroxyflavonol", "Flavones and Flavonols", "trihydroxyflavone"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3-hydroxyflavone", "3-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Polyol", "Pyran", "Pyranone", "Vinylogous acid"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(39.02292522,1.385917143);(90.04639902,2.220763858);(91.05422362,2.038875945);(104.0256639,1.786740058);(105.0334885,2.140111778);(106.0413131,1.872595623);(110.0362272,3.050756429);(117.0334885,2.37539533);(118.0413131,2.712302595);(119.0491377,1.501527922);(136.0154921,11.02720413);(137.0233167,7.501704822);(138.0311413,5.362435099);(139.0389659,2.144262282);(152.0104062,3.456246548);(153.0182308,1.947397396);(164.0104062,2.932209496);(165.0182308,2.601196799);(166.0260554,4.519456612);(167.03388,1.532423665);(200.0467905,1.367658588);(214.0624397,2.692962513);(226.0260554,2.466074241);(228.0417046,2.053382586);(242.0209695,1.592574205);(242.0573538,8.777195342);(243.0607448,1.401846878);(254.0209695,1.769095832);(255.0287941,2.496480553);(270.0522679,9.6246603);(271.0556584,1.64854543)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(73.04679982,8.698371095);(105.0334885,4.131361084);(115.0573631,1.221552074);(175.0573631,1.470290178);(189.0730123,1.615478135);(191.0886615,2.440541181);(207.0835756,1.465436918);(237.0761518,0.9240424922);(265.0710659,2.91838428);(281.06598,0.9258113653);(281.1023643,2.077338128);(297.0972784,1.005966229);(343.1180135,0.90623562);(358.1414873,1.047800322);(367.121153,1.84909214);(372.1207522,1.10472433);(382.1446268,1.387365688);(397.1285768,0.9043014492);(399.1078417,1.388539223);(412.1156663,0.8918734233);(413.1234909,3.069791678);(414.1257615,1.049764067);(414.1313155,3.980610231);(415.1335879,1.361830132);(415.1391401,1.789166204);(443.1524514,1.424491428);(458.1759252,1.577552063);(470.1395409,0.9682498991);(471.1473655,4.662519922);(472.1493741,1.939086784);(473.1477092,0.8962925206)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(90.04639902,1.636144408);(104.0256639,1.640911257);(105.0334885,2.521951586);(106.0413131,1.74714534);(110.0362272,2.303202223);(111.0440518,0.8635362814);(118.0413131,1.190974071);(136.0154921,4.300303155);(137.0233167,4.111735078);(138.0311413,2.256102331);(139.0389659,0.8506020598);(152.0104062,2.736744064);(153.0182308,1.16216446);(164.0104062,2.462432915);(165.0182308,2.196730602);(166.0260554,3.76313654);(167.03388,1.725113262);(200.0467905,1.012686225);(214.0624397,2.882191224);(216.0053203,0.8950804167);(226.0260554,1.81024791);(228.0417046,1.309109626);(240.0417046,1.509894058);(241.0495292,1.091629678);(242.0209695,1.07375727);(242.0573538,7.594037667);(243.0607448,1.212879237);(254.0209695,1.192772999);(255.0287941,1.683195756);(270.0522679,6.480155733);(271.0556584,1.109943706)
LC-MS/MSESI-TOFNegativeNot AvailableView Spectrum(125.0254,999.0);(151.0059,173.0);(152.0143,182.0);(178.9984,455.0);(256.0702,164.0);(297.0824,185.0);(308.067,164.0);(325.0721,521.0);(326.0792,209.0);(337.0735,248.0);(355.0854,199.0);(389.1091,205.0);(407.1169,232.0);(419.1107,234.0);(423.1084,308.0);(433.0928,197.0);(435.1094,274.0);(453.1133,174.0);(463.1045,152.0)
LC-MS/MSESI-TOFNegativeNot AvailableView Spectrum(125.0254,999.0);(151.0059,173.0);(152.0143,182.0);(178.9984,455.0);(256.0702,164.0);(297.0824,185.0);(308.067,164.0);(325.0721,521.0);(326.0792,209.0);(337.0735,248.0);(355.0854,199.0);(389.1091,205.0);(407.1169,232.0);(419.1107,234.0);(423.1084,308.0);(433.0928,197.0);(435.1094,274.0);(453.1133,174.0);(463.1045,152.0)
LC-MS/MSESI-TOFNegativeNot AvailableView Spectrum(115.0548,845.0);(117.0347,423.0);(135.0387,389.0);(143.0486,554.0);(169.0623,579.0);(171.05,539.0);(195.0427,412.0);(211.0371,756.0);(223.0385,490.0);(227.032,640.0);(239.0356,842.0);(269.0454,999.0)
LC-MS/MSESI-TOFNegativeNot AvailableView Spectrum(115.0548,845.0);(117.0347,423.0);(135.0387,389.0);(143.0486,554.0);(169.0623,579.0);(171.05,539.0);(195.0427,412.0);(211.0371,756.0);(223.0385,490.0);(227.032,640.0);(239.0356,842.0);(269.0454,999.0)
LC-MS/MSESI-TOFNegativeNot AvailableView Spectrum(115.0548,845.0);(117.0347,423.0);(135.0387,389.0);(143.0486,554.0);(169.0623,579.0);(171.05,539.0);(195.0427,412.0);(211.0371,756.0);(223.0385,490.0);(227.032,640.0);(239.0356,842.0);(269.0454,999.0)
LC-MS/MSESI-TOFNegativeNot AvailableView Spectrum(112.9859,8.0);(242.943,9.0);(248.9605,10.0);(269.0468,999.0);(270.0499,138.0);(271.0523,16.0);(285.042,10.0);(539.0981,8.0);(666.0215,32.0)
LC-MS/MSESI-TOFNegativeNot AvailableView Spectrum(269.0466,999.0);(270.0498,114.0);(271.0509,13.0)
LC-MS/MSESI-TOFNegativeNot AvailableView Spectrum(115.0548,845.0);(117.0347,423.0);(135.0387,389.0);(143.0486,554.0);(169.0623,579.0);(171.05,539.0);(195.0427,412.0);(211.0371,756.0);(223.0385,490.0);(227.032,640.0);(239.0356,842.0);(269.0454,999.0)
LC-MS/MSESI-TOFNegativeNot AvailableView Spectrum(169.0623,46.0);(223.0381,83.0);(227.0333,66.0);(239.0355,29.0);(269.0465,999.0);(270.0494,135.0)
LC-MS/MSESI-TOFNegativeNot AvailableView Spectrum(224.0461,4.0);(227.0356,4.0);(269.0466,999.0);(270.049,96.0);(271.0528,14.0)
LC-MS/MSDI-ESI-qTofNegativeNot AvailableView Spectrum(117.033401,148.0);(127.053482,109.0);(135.005905,365.0);(136.013199,164.0);(139.050476,332.0);(141.066925,830.0);(143.046921,1166.0);(145.02774,689.0);(147.039597,132.0);(152.057388,102.0);(153.066544,178.0);(154.038895,212.0);(155.049606,388.0);(157.061966,139.0);(158.034744,189.0);(159.044098,156.0);(164.003922,187.0);(167.046616,417.0);(169.060669,1905.0);(170.06839,124.0);(171.041306,1745.0);(172.047028,157.0);(181.061707,171.0);(182.035645,210.0);(183.042221,241.0);(185.056168,533.0);(190.995193,134.0);(192.004654,109.0);(195.041824,1120.0);(196.047424,240.0);(197.056366,771.0);(198.029114,643.0);(199.035477,597.0);(211.037201,1280.0);(212.038727,150.0);(213.050232,1098.0);(214.052765,120.0);(223.03566,1010.0);(224.042023,521.0);(225.050842,281.0);(227.03064,548.0);(239.028732,688.0);(240.038696,299.0);(241.047195,250.0);(252.033722,531.0);(269.03772,6203.0)
LC-MS/MSDI-ESI-qTofPositiveNot AvailableView Spectrum(115.051117,1634.0);(123.004387,1617.0);(127.04985,466.0);(128.059814,1046.0);(129.064575,995.0);(131.044662,1576.0);(137.020096,1998.0);(139.049759,229.0);(141.066437,7752.0);(142.068848,613.0);(144.053146,230.0);(145.059921,2774.0);(150.033127,254.0);(151.050552,274.0);(152.057785,1190.0);(153.013123,24298.0);(154.018204,1204.0);(155.047913,1923.0);(157.061462,238.0);(159.038635,225.0);(165.013046,3754.0);(168.053452,1287.0);(169.058548,2918.0);(170.065857,263.0);(171.034149,438.0);(173.05632,434.0);(179.047424,770.0);(181.05986,355.0);(183.025284,806.0);(187.070663,358.0);(196.046387,474.0);(197.05603,7634.0);(198.058502,761.0);(200.041626,761.0);(201.04834,249.0);(202.059174,252.0);(203.065735,306.0);(213.050247,2077.0);(215.064896,3031.0);(216.070068,298.0);(224.041885,266.0);(225.050583,1526.0);(226.054733,381.0);(241.046371,318.0);(242.053543,2727.0);(243.056244,477.0);(247.05481,310.0);(253.041794,830.0);(269.03717,650.0);(271.052765,22198.0)
LC-MS/MSLC-ESI-qTofPositiveNot AvailableView 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LC-MS/MSLinear Ion TrapnegativeNot AvailableView Spectrum(143.264731,0.550621);(153.244094,0.749541);(169.261226,1.388696);(171.224236,0.676838);(179.253321,0.512745);(181.244638,0.619064);(183.243559,0.674738);(195.268555,0.787201);(197.259596,3.467287);(198.083337,1.946533);(199.16758,1.286246);(213.255627,3.24573);(223.253393,1.315965);(224.166672,0.645026);(225.245488,1.835449);(227.228005,3.543881);(240.204758,0.65745);(241.215115,1.965866);(269.250006,100.0);(270.000006,76.287307);(271.087354,2.375983)
LC-MS/MSLinear Ion TrapnegativeNot AvailableView Spectrum(169.515063,0.577167);(197.708982,1.492718);(199.166671,0.608315);(213.540676,1.424137);(223.684041,0.553202);(225.533453,0.789797);(227.512234,1.464202);(241.492071,0.867152);(269.33334,100.0);(270.000006,83.476393);(271.075161,1.056546)
LC-MS/MSLinear Ion TrapnegativeNot AvailableView Spectrum(100.98368,0.095045);(114.995014,0.083794);(126.952351,0.074511);(128.997809,0.185166);(135.924195,0.10329);(139.066907,0.174723);(141.051505,0.437622);(142.009287,0.064298);(143.022065,1.127826);(145.022087,0.121561);(151.004357,0.568969);(152.000003,0.131644);(153.0561,1.403407);(154.083336,0.133178);(155.023069,0.452845);(157.029099,0.43402);(158.057388,0.120915);(163.963499,0.145187);(169.064198,3.973798);(170.044012,0.254226);(171.040262,1.439959);(173.054883,0.730626);(179.068807,1.032254);(180.066265,0.407232);(181.055124,1.348201);(182.029259,0.413193);(183.032801,1.687357);(183.91667,0.075185);(184.16667,0.085957);(185.047167,0.583092);(192.012887,0.063151);(195.064351,1.311782);(196.067783,0.481299);(197.063755,11.947035);(198.045135,4.600533);(199.058832,3.068869);(200.051777,0.180163);(201.042188,0.6252);(207.058642,0.137664);(208.166671,0.085974);(210.166671,0.132112);(211.07349,0.921728);(212.074139,0.212889);(213.070972,9.360203);(214.072896,0.588531);(223.064566,3.255081);(224.077063,1.371443);(225.070403,5.86294);(226.058526,0.397068);(227.037577,10.318098);(228.040093,0.725982);(239.061453,1.352789);(240.062579,2.651112);(241.068449,7.437157);(242.050826,0.397711);(251.047511,0.282067);(252.065168,0.543351);(253.144006,0.10779);(254.075616,0.164906);(269.072114,6.858982);(270.05377,0.561773)
LC-MS/MSLC-ESI-TOFnegativeNot AvailableView Spectrum(269.0466,100.0);(270.0498,11.411411);(271.0509,1.301301)
LC-MS/MSLC-ESI-TOFnegativeNot AvailableView Spectrum(115.0548,84.584585);(117.0347,42.342342);(135.0387,38.938939);(143.0486,55.455455);(169.0623,57.957958);(171.05,53.953954);(195.0427,41.241241);(211.0371,75.675676);(223.0385,49.049049);(227.032,64.064064);(239.0356,84.284284);(269.0454,100.0)
LC-MS/MSLC-ESI-TOFnegativeNot AvailableView Spectrum(169.0623,4.604605);(223.0381,8.308308);(227.0333,6.606607);(239.0355,2.902903);(269.0465,100.0);(270.0494,13.513514)
LC-MS/MSLC-ESI-TOFnegativeNot AvailableView Spectrum(224.0461,0.4004);(227.0356,0.4004);(269.0466,100.0);(270.049,9.60961);(271.0528,1.401401)
LC-MS/MSLinear Ion TrappositiveNot AvailableView Spectrum(76.964787,0.533129);(91.007231,1.430677);(105.004589,13.619242);(106.013719,0.632975);(108.994643,2.393799);(110.991475,1.168716);(117.034571,1.175834);(119.044076,1.106361);(129.077534,1.254729);(131.054612,4.037677);(133.069235,0.887949);(137.02459,4.018386);(141.07745,2.226304);(145.058427,2.252851);(149.03489,0.525874);(152.075553,0.5467);(153.026841,47.308674);(154.032239,1.831808);(155.072764,1.169264);(157.089556,1.096179);(159.065168,2.972557);(161.101723,1.831154);(165.045733,75.886733);(166.046034,3.37143);(169.098155,4.424458);(173.083573,2.155183);(181.099958,9.800729);(182.092478,0.725871);(183.070502,5.206185);(185.092503,0.797959);(187.084052,11.999388);(188.087495,0.813402);(197.109108,13.698982);(198.108214,1.147471);(199.101684,0.990044);(200.094539,0.638159);(201.101191,2.113456);(203.095756,1.280028);(209.106991,0.600225);(211.101168,0.528635);(213.100297,2.70068);(215.118794,49.448749);(216.120733,3.717939);(225.111776,16.12671);(226.090525,1.60334);(229.106662,13.093401);(230.090771,1.089236);(235.0634,0.844014);(240.294157,2.512379);(242.110433,15.3589);(243.117595,6.276358);(247.088453,0.943931);(253.089945,6.176975);(254.199861,1.083933);(269.094425,0.64537);(271.113221,100.0);(272.100969,13.949914)
LC-MS/MSLinear Ion TrappositiveNot AvailableView Spectrum(88.007757,0.151565);(88.94255,0.047642);(97.996113,0.090797);(104.886574,0.074253);(108.936857,0.047121);(116.02182,0.097699);(121.029571,0.072055);(132.989776,0.081544);(134.944749,0.056145);(137.000423,0.07206);(138.954076,0.074558);(141.037003,0.045122);(148.113202,0.110612);(148.980825,0.046849);(150.038076,0.053974);(152.105255,1.127645);(152.971925,0.211929);(154.165609,0.047856);(157.056924,0.064065);(158.099079,0.129956);(159.051093,0.082317);(161.056343,0.060499);(165.007689,0.556495);(166.000003,0.061244);(166.00539,0.061244);(166.98449,0.047917);(168.935929,0.132916);(170.91667,0.052794);(171.16667,0.045213);(173.000003,0.052682);(173.049212,0.052682);(174.981077,0.089949);(176.948739,0.099985);(179.074077,0.043429);(181.01296,0.13914);(183.08183,0.110542);(183.99264,0.052931);(185.097033,0.057471);(187.057842,0.096705);(189.166671,0.058695);(190.944378,0.359891);(191.924622,0.194147);(192.942011,3.798425);(193.889539,0.190399);(195.058641,0.071365);(195.98212,0.059572);(197.041036,0.207217);(197.916671,0.085238);(198.166671,0.100064);(198.997531,0.315705);(200.098321,0.094245);(201.036767,0.054695);(206.943229,0.144408);(207.963198,0.083912);(209.027044,0.184217);(210.093699,0.091713);(211.020252,0.155447);(212.166671,0.046842);(212.98414,0.356791);(214.130297,0.093799);(215.075448,0.312181);(216.166671,0.043465);(223.000713,0.136232);(224.07564,0.071083);(225.086877,0.235914);(226.170641,0.898826);(227.072524,0.43166);(228.000005,0.094471);(228.132138,0.143144);(228.98791,0.37058);(230.038139,0.099317);(230.519377,0.104853);(231.542409,2.286518);(232.083338,1.469476);(232.515756,8.44219);(235.166672,0.087402);(238.133768,0.171493);(239.039475,0.98215);(240.176184,0.40869);(240.916672,0.111563);(242.08136,0.162203);(243.093814,0.731854);(244.128522,0.155767);(249.083646,0.062621);(249.583339,0.050529);(252.196386,0.383423);(253.072035,1.175425);(254.212275,0.283031);(255.000006,0.04455);(255.333339,0.067846);(256.091388,0.122091);(256.916673,0.085717);(257.250006,0.073634);(261.694703,0.067957);(262.268538,0.057501);(262.666673,0.053931);(270.206279,0.080948);(271.056544,0.100255);(279.965242,0.04395)
LC-MS/MSLinear Ion TrappositiveNot AvailableView Spectrum(212.951718,20.204554);(213.965518,1.429173);(214.943507,100.0);(230.768594,0.611173);(232.774585,3.07289);(235.195486,1.620931)
LC-MS/MSNot AvailablepositiveNot AvailableView 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LC-MS/MSNot AvailablepositiveNot AvailableView Spectrum(85.834221,0.5646);(91.05584,3.272488);(95.046494,1.211424);(97.030266,1.134682);(103.055344,2.165214);(105.035027,12.064902);(106.032288,1.1292);(108.024574,1.151126);(109.028267,0.838678);(115.056038,5.508962);(131.054504,0.88253);(141.070084,6.122896);(153.017838,21.432878);(155.054794,1.6938);(155.932693,0.871567);(156.04982,0.833196);(157.064377,0.805789);(165.020889,3.387601);(169.066818,1.381352);(170.787796,1.62254);(181.006851,1.101792);(196.050461,1.014088);(197.058395,7.301431);(198.061234,0.827715);(200.046036,0.690676);(204.067184,0.608453);(213.049515,1.934989);(215.071426,1.337499);(216.048721,0.630379);(225.06163,2.78463);(228.156586,1.30461);(269.864838,0.805789);(270.940033,0.909938);(271.061249,100.0);(271.175781,0.712602);(272.063629,5.64052);(273.059265,0.515266);(278.054352,1.255276);(289.037384,0.794825);(345.032501,3.98509);(363.04538,2.532478);(378.124329,0.756455)
LC-MS/MSLC-ESI-QFTpositivelowView Spectrum(153.0182,17.96436338);(165.018,30.91428386);(215.07,32.45594106);(229.0494,8.89292785);(242.0573,9.772483853)
LC-MS/MSLC-ESI-ITpositivelowView Spectrum(105.2555,4.630578822);(131.5254,1.750218777);(137.448,3.542942868);(141.4806,3.145393174);(153.2902,18.73484186);(165.0728,25.00312539);(182.9296,4.240530066);(187.2523,3.18039755);(215.1464,20.05000625);(225.4537,2.687835979);(229.0973,1.442680335);(241.966,6.310788849);(253.4775,0.6500812602);(271.1068,4.630578822)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(169.0623,4.6);(223.0381,8.31);(227.0333,6.61);(239.0355,2.9);(269.0465,100.0);(270.0494,13.51)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(269.0466,100.0);(270.049,9.61);(271.0528,1.4)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(39.0252,1.09);(41.039,3.94);(41.6852,1.06);(43.0202,4.46);(44.0074,1.07);(45.0317,2.32);(45.9867,2.76);(46.9955,4.16);(47.992,1.19);(48.9937,1.02);(51.028,1.1);(51.9423,1.97);(52.9397,1.45);(54.041,1.66);(55.0163,2.71);(55.9344,3.59);(56.9705,4.1);(57.6163,1.11);(59.0068,1.52);(59.9345,1.54);(61.0091,15.83);(62.0196,25.71);(63.0219,6.74);(63.9986,1.31);(65.0368,2.63);(67.0156,9.62);(67.94,1.38);(68.9981,43.76);(70.0008,2.15);(70.9485,2.8);(71.9567,1.17);(72.9373,8.59);(74.9266,2.0);(77.0402,35.54);(77.7464,1.08);(79.021,9.69);(80.0235,1.8);(81.0307,8.59);(83.012,2.05);(84.3861,1.02);(84.9594,24.87);(85.4647,1.01);(86.259,1.12);(86.9954,2.83);(87.9041,1.87);(89.0354,3.66);(89.9388,1.33);(91.0532,23.53);(92.0056,1.56);(93.0716,3.54);(94.0718,1.52);(95.0177,1.65);(96.993,4.68);(97.9154,1.59);(98.9269,5.02);(99.9303,2.01);(100.9907,3.59);(101.9987,2.29);(103.0032,13.27);(103.7241,1.41);(104.2989,1.11);(105.0303,38.14);(105.9689,4.85);(106.9955,2.34);(108.0225,2.71);(109.0251,7.7);(109.7851,1.2);(111.0087,2.08);(112.3987,1.16);(112.9591,3.41);(114.2955,1.16);(115.0554,14.95);(115.9428,2.88);(116.9036,6.94);(117.499,2.02);(118.0375,1.77);(119.003,2.33);(119.9163,1.31);(120.9936,9.48);(121.9913,1.46);(123.0014,2.25);(123.9729,2.98);(124.6386,1.64);(125.4132,1.16);(126.1451,1.32);(127.0468,5.19);(128.0609,8.6);(129.0686,5.67);(130.0693,2.02);(131.0571,7.34);(131.9821,1.17);(132.937,5.68);(133.9435,2.25);(134.9186,10.16);(136.016,4.35);(137.018,7.19);(137.9771,1.03);(139.0002,3.86);(139.8875,1.4);(141.0693,21.88);(142.0934,1.37);(143.0523,1.93);(143.8615,1.62);(145.0588,3.45);(145.6177,1.09);(146.343,1.15);(146.9983,4.12);(147.8881,2.66);(148.9569,2.23);(150.0324,1.78);(151.0462,2.59);(152.0615,4.78);(153.0182,100.0);(154.0197,2.04);(155.0403,4.12);(156.0563,2.24);(157.0546,1.18);(157.6463,1.24);(158.3474,1.01);(159.0308,1.5);(159.9148,1.33);(160.4994,1.18);(161.0129,1.3);(162.1927,1.34);(162.9904,1.84);(163.9696,1.77);(165.015,15.73);(166.0067,1.33);(167.0422,1.66);(168.0524,5.73);(169.059,5.36);(170.1046,1.34);(171.0443,2.81);(172.1025,1.52);(173.0608,1.56);(174.6745,1.3);(175.349,1.04);(175.911,3.01);(176.5605,1.1);(177.4689,1.09);(177.9833,1.46);(179.0414,1.22);(179.8602,1.09);(180.5275,1.3);(181.0709,1.29);(182.2748,1.6);(183.256,1.37);(184.6893,1.22);(186.0652,1.68);(187.0745,2.13);(187.7944,1.1);(188.5556,1.31);(189.0837,1.2);(190.8442,3.79);(192.4178,1.26);(192.9303,1.19);(193.4601,1.21);(194.0286,1.08);(195.0462,2.05);(196.0524,2.63);(197.0563,20.63);(198.0657,1.34);(198.9198,1.19);(200.0406,3.4);(201.3338,1.32);(202.0217,3.11);(203.0659,2.25);(203.9906,1.06);(204.7472,1.12);(205.668,1.22);(206.8272,1.88);(207.4841,1.21);(208.5966,2.05);(209.1849,1.26);(211.0312,1.06);(212.2903,1.18);(213.048,10.88);(213.723,1.17);(214.3628,1.39);(215.0678,4.17);(215.9106,1.14);(216.897,1.24);(217.6358,1.24);(218.6308,1.2);(220.0221,1.3);(220.9312,1.21);(222.3911,1.05);(223.3611,1.4);(225.0434,2.23);(226.061,1.67);(227.0343,4.47);(228.0371,7.46);(229.0555,1.6);(229.8175,1.36);(231.0912,1.12);(232.4182,1.18);(233.2438,1.26);(235.0726,1.37);(235.7683,1.43);(236.8119,1.1);(237.3883,1.68);(238.2898,1.16);(238.9342,1.33);(240.0372,2.11);(241.0334,1.44);(242.0553,6.67);(243.0633,1.35);(243.6798,1.19);(244.7148,1.28);(245.8597,1.44);(247.3417,1.09);(248.2361,1.37);(249.4133,1.03);(250.8312,1.13);(252.2944,1.26);(253.1387,1.24);(254.9428,1.21);(255.4431,1.64);(256.2628,1.09);(257.4247,1.51);(257.9505,1.04);(258.4732,1.33);(259.0099,1.09);(259.8449,1.06);(260.7129,1.41);(261.2372,1.05);(262.0298,1.66);(262.9431,1.2);(263.5157,1.31);(264.5185,1.09);(265.5957,1.55);(267.1037,1.02);(267.7465,1.61);(268.3904,1.03);(269.049,2.31);(270.0564,2.86);(271.0611,17.29)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(148.9606,1.03);(168.992,1.18);(191.9544,1.71);(192.9504,6.84);(193.9598,6.75);(271.0602,100.0)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(269.0455,100.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(61.0084,1.22);(61.0122,1.57);(62.0187,3.63);(63.0232,1.19);(79.0229,1.14);(84.9579,2.9);(93.0663,1.02);(105.0342,2.01);(120.9906,1.94);(130.9523,1.41);(134.9759,1.08);(138.9965,2.96);(146.9483,3.5);(148.9609,1.27);(150.9462,1.56);(153.0172,3.83);(165.0172,2.58);(168.989,2.44);(192.9421,2.75);(193.9626,1.97);(271.0596,100.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(115.0548,84.58);(117.0347,42.34);(135.0387,38.94);(143.0486,55.46);(169.0623,57.96);(171.05,53.95);(195.0427,41.24);(211.0371,75.68);(223.0385,49.05);(227.032,64.06);(239.0356,84.28);(269.0454,100.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(269.0466,100.0);(270.0498,11.41);(271.0509,1.3)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(39.0244,2.5);(41.0044,44.3);(44.9966,1.26);(49.0111,4.7);(51.023,1.85);(55.0167,1.03);(62.0177,1.54);(63.0238,25.04);(64.034,1.22);(65.0035,36.31);(67.0202,13.22);(68.9981,5.02);(75.0221,1.65);(77.04,100.0);(79.0247,3.28);(80.0301,6.45);(83.0116,9.25);(91.0168,10.23);(91.9858,3.2);(93.0329,2.51);(94.0023,3.78);(95.0164,4.23);(101.0385,39.17);(103.0566,4.69);(106.0024,1.07);(107.0125,12.96);(108.0219,68.4);(113.0364,2.02);(115.057,18.77);(117.033,24.42);(119.047,5.43);(120.0201,4.3);(121.0277,1.03);(121.9976,1.22);(125.0362,8.87);(127.0541,14.9);(129.0355,8.62);(130.0387,5.06);(131.0458,1.37);(134.0404,1.5);(135.0062,8.83);(136.0187,4.92);(138.049,1.06);(139.0551,24.42);(141.0706,33.17);(142.0422,4.98);(143.051,36.5);(145.0282,45.09);(145.8108,1.35);(147.0437,1.78);(148.0157,1.14);(151.0513,5.15);(152.055,2.65);(153.027,1.3);(154.0411,5.86);(155.0442,6.89);(155.6762,1.3);(157.0278,4.92);(158.0382,1.05);(159.0432,2.88);(160.0136,1.12);(163.0044,2.02);(164.0098,5.91);(165.0274,1.2);(167.048,31.07);(168.0552,1.11);(169.0651,34.56);(170.0361,1.43);(171.0446,42.19);(172.058,2.88);(173.0544,1.58);(174.0451,1.05);(175.0335,1.02);(179.0441,2.49);(180.0704,1.01);(181.059,1.98);(182.0349,3.39);(183.0398,1.75);(184.0477,3.31);(185.062,5.13);(191.0022,9.65);(192.0074,1.15);(194.0353,1.77);(195.0447,48.53);(196.0418,3.3);(197.0589,7.85);(198.0305,11.41);(199.0401,10.43);(203.0465,1.22);(203.6379,1.21);(207.2563,1.17);(208.0657,1.0);(211.0387,53.49);(212.0433,2.91);(213.0602,2.56);(223.0355,12.09);(224.0438,7.23);(225.0618,1.51);(227.0299,6.02);(227.5414,1.18);(237.7829,1.04);(239.033,23.92);(240.0449,4.66);(241.043,2.07);(246.9185,1.03);(247.6195,1.09);(250.0272,1.29);(251.0331,2.52);(252.0395,7.48);(255.449,1.08);(268.0203,1.67);(269.0435,19.28)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(143.0495,1.24);(169.0633,2.01);(171.044,1.7);(195.0431,1.14);(197.0604,2.56);(198.0306,1.03);(199.0373,1.03);(211.0378,1.06);(213.0547,3.03);(223.0397,1.39);(227.0336,1.67);(269.0454,100.0)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(41.03912516,0.062788094);(43.01838972,0.0289655141);(51.0234751,0.0846250183);(53.03912516,0.0437606187);(65.03912516,0.0663830025);(68.99765427,0.0119731135);(71.01330434,0.0043962844);(85.0289544,0.0133211517);(105.0340398,0.0370841272);(117.0340398,0.0194242497);(119.0496898,0.0087728359);(135.0446045,0.2370619841);(137.023869,0.1006447121);(153.0187836,0.4014927819);(155.0344337,0.0130018636);(167.0344337,0.0052579013);(187.0395191,0.0979371858);(201.0551691,0.0146931621);(207.0293483,0.1113972178);(211.0395191,0.0032334693);(215.0708192,0.0562970414);(219.0293483,0.0320920739);(221.0449984,0.0203588501);(227.0344337,0.0581851397);(229.0500838,0.1382408446);(241.0500838,0.5399966406);(243.0293483,0.0290939224);(245.0449984,0.1136189525);(253.0500838,12.86114663);(255.0293483,0.6556571375);(271.0606485,84.12909848)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(41.03912516,0.3529982189);(43.01838972,0.0668535393);(45.03403978,0.1824700727);(51.0234751,1.204991986);(53.03912516,0.3866218324);(56.99765427,0.4208103058);(65.03912516,0.3009611183);(68.99765427,0.1767211804);(71.01330434,0.2362199379);(85.0289544,0.4728112854);(105.0340398,0.2329214175);(117.0340398,0.3773077294);(119.0496898,0.4635677586);(135.0446045,0.1925094504);(137.023869,1.123830933);(153.0187836,1.753652465);(155.0344337,0.1220277717);(167.0344337,0.970317496);(187.0395191,0.5026839954);(207.0293483,0.3575522265);(215.0708192,0.1980129435);(219.0293483,0.3944684535);(221.0449984,0.1155248977);(227.0344337,0.923196106);(229.0500838,1.528818735);(241.0500838,3.217354673);(243.0293483,0.3352541746);(245.0449984,0.8654018062);(253.0500838,19.69316718);(255.0293483,1.718423701);(271.0606485,61.11254661)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(43.01838972,0.9835333954);(51.0234751,7.509535552);(53.03912516,1.314501455);(65.03912516,2.978845404);(67.01838972,3.102456681);(68.99765427,2.58418682);(69.03403978,4.388601423);(79.05477522,0.9772315067);(85.0289544,3.397909016);(92.99765427,0.819131129);(95.01330434,1.686654675);(105.0340398,13.80635993);(111.008219,1.693512739);(111.0446045,1.194789057);(117.0340398,0.9815395493);(137.023869,9.339801742);(149.023869,1.0548342);(153.0187836,9.154481263);(155.0344337,0.8955244042);(173.0602545,0.8463403773);(185.0602545,1.03952526);(187.0395191,1.759698206);(197.0602545,2.298703577);(211.0395191,2.816587562);(215.0708192,1.401434216);(227.0344337,1.1005303);(229.0500838,2.167612919);(241.0500838,0.7830135335);(253.0500838,15.54453187);(255.0293483,1.348181092);(271.0606485,1.030411137)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(41.00273965,0.0601623477);(43.01838972,0.0226161627);(51.0234751,0.0102810707);(63.0234751,0.0256554257);(68.99765427,0.0218419241);(83.01330434,0.0260889256);(103.0183897,0.9960108451);(109.0289544,0.0187175018);(115.0183897,0.0711518611);(117.0340398,1.115370285);(133.0289544,0.7273558492);(135.008219,0.5347879517);(147.008219,0.0113093523);(151.0031336,1.416285509);(153.0187836,0.2704194029);(165.0187836,0.4296339805);(185.023869,0.0295271338);(195.0446045,0.0386922544);(199.0395191,0.2453494508);(201.0551691,0.0160398117);(205.0136983,0.0271112051);(213.0551691,1.591696808);(217.0136983,0.0242481027);(225.0187836,0.067450311);(227.0344337,0.282336418);(239.0344337,0.1327947586);(241.0136983,0.0119852283);(243.0293483,0.1649893282);(251.0344337,2.218745178);(253.0136983,0.1798810757);(269.0449984,89.21146454)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(41.00273965,0.3780629434);(43.01838972,0.1529241052);(49.00782503,0.0461493476);(51.0234751,0.1505505601);(68.99765427,0.1323463878);(83.01330434,0.2760697727);(103.0183897,0.6769386959);(109.0289544,0.3543393004);(115.0183897,0.3987734403);(117.0340398,3.178020414);(133.0289544,0.2740463891);(135.008219,0.9463812075);(151.0031336,5.140151937);(153.0187836,0.2144755392);(165.0187836,0.9959455711);(171.0446045,0.0887617906);(185.023869,0.5114820054);(195.0446045,0.1795755354);(199.0395191,1.220807487);(201.0551691,0.0815609424);(205.0136983,0.1439082279);(213.0551691,3.558748549);(217.0136983,0.0531757358);(225.0187836,0.643026524);(227.0344337,2.490168134);(239.0344337,0.1754547621);(241.0136983,0.1752397871);(243.0293483,0.4095266045);(251.0344337,4.900623611);(253.0136983,0.8001223721);(269.0449984,71.25264232)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00273965,4.274358413);(65.00273965,5.380979197);(67.01838972,2.879795097);(83.01330434,5.296008033);(92.99765427,3.140271792);(103.0183897,2.690636635);(108.9925689,0.7728725363);(109.0289544,6.076047045);(115.0183897,4.632198547);(117.0340398,13.81936043);(123.008219,0.7189018394);(135.008219,7.893148384);(147.008219,0.6247746675);(151.0031336,3.643741435);(153.0187836,1.130589258);(157.0289544,1.504239583);(165.0187836,2.085452479);(171.0446045,2.548412067);(183.0446045,0.6369421097);(185.023869,2.730897062);(195.0446045,1.287043415);(199.0395191,4.499534523);(209.023869,0.7708251708);(213.0551691,3.043970177);(225.0187836,3.306283261);(227.0344337,4.883386275);(239.0344337,1.16387945);(243.0293483,0.84122244);(251.0344337,3.699529363);(253.0136983,1.766498059);(269.0449984,2.258201256)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(271.06009,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(153.01823,3.0);(229.04953,3.0);(271.06009,100.0)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(68.9971,32.0);(85.0284,7.0);(121.0284,23.0);(139.03897,26.0);(139.03897,26.0);(153.01823,100.0);(167.03388,25.0);(271.06009,52.0)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(151.00367,5.0);(178.99859,3.0);(269.04554,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(107.01384,5.0);(151.00367,39.0);(178.99859,24.0);(241.05062,4.0);(269.04554,100.0)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(65.00328,71.0);(77.03967,57.0);(107.01384,39.0);(133.02949,57.0);(137.02441,79.0);(151.00367,100.0);(178.99859,18.0);(195.04514,50.0);(269.04554,50.0)

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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