precursor

Showing entry for Kievitone

Identification

PhytoHub ID
PHUB001768
Name
Kievitone
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
356.374
Monoisotopic Mass
356.125988364
Chemical Formula
C20H20O6
IUPAC Name
3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one
InChI Key
MERHMOCEIBOOMA-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C20H20O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-8,14,21-24H,5,9H2,1-2H3
SMILES
CC(C)=CCC1=C2OCC(C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.76e-02 g/l
LogS (ALOGPS)
-4.11
LogP (ALOGPS)
2.99
Hydrogen Acceptors
6
Hydrogen Donors
4
Rotatable Bond Count
3
Polar Surface Area
107.22000000000001
Refractivity
97.90020000000003
Polarizability
36.031444573300135
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.92677189028628
pKa (strongest acidic)
7.664940285177038
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
Miscellaneous flavonoids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Isoflavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Isoflavans
Direct Parent Name
8-prenylated isoflavanones
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Alkyl aryl ethers", "Aryl alkyl ketones", "Benzene and substituted derivatives", "Chromones", "Hydrocarbon derivatives", "Hydroxyisoflavonoids", "Isoflavanols", "Organic oxides", "Oxacyclic compounds", "Resorcinols", "Vinylogous acids"]
External Descriptor Annotations
["Isoflavonoids", "hydroxyisoflavanone", "isoflavanones"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "8-prenylated isoflavanone", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "Aryl alkyl ketone", "Aryl ketone", "Benzenoid", "Benzopyran", "Chromane", "Chromone", "Ether", "Hydrocarbon derivative", "Hydroxyisoflavonoid", "Isoflavanol", "Ketone", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Resorcinol", "Vinylogous acid"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(41.03857442,3.703230805);(42.04639902,0.9632884025);(43.05422362,1.957166464);(55.05422362,2.50731997);(110.0362272,1.384270885);(121.0284026,3.531133817);(122.0362272,2.275059803);(123.0440518,2.405698672);(136.0518764,0.8021701481);(150.0311413,1.239817726);(176.0831748,0.8718348785);(204.0780889,0.7904484207);(205.0859135,0.8361043935);(220.073003,0.8118346231);(283.0964768,0.8738420489);(299.0550066,1.295975682);(301.0706558,2.186264425);(312.0992155,0.7621267425);(313.0706558,1.031552209);(324.0992155,0.8621165449);(325.1070401,0.9003639411);(326.1148647,2.056330607);(327.1226893,1.659421324);(328.1305139,2.062711019);(338.1148647,1.566028015);(339.1226893,1.250319489);(340.0941296,1.027528125);(341.1019542,3.920563838);(342.1053528,0.8526607688);(355.1176034,0.9397617547);(356.125428,1.426604267)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(41.03857442,1.904204099);(43.05422362,1.006376485);(55.05422362,1.297935126);(73.04679982,2.912629533);(251.091801,7.948836207);(252.0935905,1.901328253);(253.0908141,0.7678288956);(254.1152748,0.7953652014);(266.1152748,1.376564411);(267.1230994,0.6678503839);(294.1101889,0.5743702529);(350.1727857,0.5933367791);(541.2256115,0.6155636308);(542.2334361,0.6967069462);(543.2412607,0.809464893);(570.2283502,0.6225118039);(571.2361748,2.520493239);(572.2383874,1.223010928);(572.2439994,2.637134535);(573.2372663,0.5674622342);(573.2462133,1.280004043);(573.251824,1.214466927);(574.2450933,0.593914751);(574.2540391,0.5896563236);(589.228751,0.8509247868);(601.228751,0.656375268);(628.2522248,0.9320147664);(629.2600494,12.42380897);(630.2620748,6.946761299);(631.2609016,3.676764214);(632.2615051,1.249593488)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(41.03857442,3.703230805);(42.04639902,0.9632884025);(43.05422362,1.957166464);(55.05422362,2.50731997);(110.0362272,1.384270885);(121.0284026,3.531133817);(122.0362272,2.275059803);(123.0440518,2.405698672);(136.0518764,0.8021701481);(150.0311413,1.239817726);(176.0831748,0.8718348785);(204.0780889,0.7904484207);(205.0859135,0.8361043935);(220.073003,0.8118346231);(283.0964768,0.8738420489);(299.0550066,1.295975682);(301.0706558,2.186264425);(312.0992155,0.7621267425);(313.0706558,1.031552209);(324.0992155,0.8621165449);(325.1070401,0.9003639411);(326.1148647,2.056330607);(327.1226893,1.659421324);(328.1305139,2.062711019);(338.1148647,1.566028015);(339.1226893,1.250319489);(340.0941296,1.027528125);(341.1019542,3.920563838);(342.1053528,0.8526607688);(355.1176034,0.9397617547);(356.125428,1.426604267)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(68.99565,1.0);(69.00232,1.2);(99.01105,1.4);(123.0401,1.7);(124.04578,1.5);(137.01926,1.5);(147.00558,1.0);(163.03682,4.6);(164.04332,2.0);(165.01732,100.0);(166.0228,13.21);(177.05734,1.3);(179.03012,1.5);(191.03091,1.5);(192.03879,1.6);(221.08252,2.2);(222.07253,1.1);(283.05524,2.4);(301.07123,26.73);(302.07889,2.0);(303.03137,1.1);(357.13345,91.39)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(63.02092,1.28);(65.00041,1.03);(75.60514,1.08);(123.07622,1.03);(133.06981,3.18);(134.03238,1.03);(135.04405,61.23);(136.04245,3.03);(148.01672,1.59);(149.06319,1.44);(149.99335,2.56);(161.02274,1.18);(164.01187,1.54);(175.07515,4.15);(176.07654,1.85);(177.01485,1.03);(193.07506,1.08);(215.10963,1.13);(217.04594,1.44);(219.06403,100.0);(220.06717,11.95);(232.06856,1.08);(245.08121,1.03);(267.10065,1.03);(355.11893,68.62)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(135.04694,76.67);(147.08617,20.0);(175.09094,21.11);(193.08749,22.22);(219.06331,23.33);(314.14557,22.22);(337.09744,22.22);(354.10742,23.33);(355.11743,100.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(137.02164,65.41);(138.02345,9.73);(150.02638,12.97);(153.05914,13.51);(165.05042,9.73);(205.08385,24.86);(301.07101,81.62);(302.09256,14.59);(357.14203,100.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(69.00232,1.21);(99.01105,1.44);(123.0401,1.66);(124.04578,1.47);(137.01926,1.51);(163.03682,4.6);(164.04332,1.99);(165.01732,100.0);(166.0228,13.21);(177.05734,1.25);(179.03012,1.47);(191.03091,1.47);(192.03879,1.62);(221.08252,2.21);(222.07253,1.07);(283.05524,2.43);(301.07123,26.72);(302.07889,1.99);(303.03137,1.07);(357.13345,91.42)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(109.0294,22.75);(146.04062,10.05);(175.11809,10.58);(201.09166,17.46);(220.1073,9.52);(244.07112,9.52);(245.08298,100.0);(246.06731,9.52);(312.67401,10.58);(355.10742,22.22)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(137.02164,65.37);(138.02345,9.71);(150.02638,13.01);(153.05914,13.51);(165.05042,9.71);(205.08385,24.82);(301.07101,81.58);(302.09256,14.61);(357.14203,100.0)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(58.7535,0.00800801);(68.99565,0.01001001);(69.00232,0.01201201);(97.02518,0.00900901);(99.01105,0.01401401);(119.50664,0.00900901);(123.00919,0.01201201);(123.0401,0.01701702);(123.05011,0.01101101);(124.01212,0.00800801);(124.04578,0.01501502);(135.04393,0.00900901);(137.01926,0.01501502);(137.02667,0.01301301);(137.05844,0.01301301);(147.00558,0.01001001);(163.02556,0.00900901);(163.03682,0.04604605);(164.03476,0.01901902);(164.04332,0.02002002);(165.00125,0.01201201);(165.01732,1.0);(165.42343,0.00800801);(166.00821,0.00600601);(166.0228,0.13213213);(167.02249,0.00700701);(177.05734,0.01301301);(179.03012,0.01501502);(181.06242,0.00700701);(191.03091,0.01501502);(191.13908,0.00700701);(192.03879,0.01601602);(205.03619,0.00700701);(211.03169,0.00700701);(213.05042,0.00700701);(221.08252,0.02202202);(221.54359,0.00800801);(222.07253,0.01101101);(237.05771,0.00700701);(266.08633,0.00600601);(283.05524,0.02402402);(301.07123,0.26726727);(301.65289,0.00800801);(302.06827,0.01501502);(302.07889,0.02002002);(303.03137,0.01101101);(303.07541,0.00600601);(304.09442,0.00800801);(304.5235,0.00600601);(356.12335,0.00700701);(356.13876,0.00600601);(357.13345,0.91391391)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(137.02164,0.65365365);(138.02345,0.0970971);(150.02638,0.13013013);(153.05914,0.13513514);(165.05042,0.0970971);(205.07079,0.1031031);(205.08385,0.24824825);(301.03046,0.09209209);(301.07101,0.81581582);(302.09256,0.14614615);(357.12469,0.45445445);(357.14203,1.0);(357.20596,0.0970971)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(109.0294,0.22722723);(146.04062,0.1001001);(175.11809,0.10610611);(201.09166,0.17417417);(220.1073,0.0950951);(244.07112,0.0950951);(245.08298,1.0);(246.06731,0.0950951);(312.67401,0.10610611);(355.10742,0.22222222);(355.12454,0.10610611)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(63.02092,0.01301301);(65.00041,0.01001001);(65.00575,0.00900901);(75.60514,0.01101101);(107.04607,0.00900901);(109.06771,0.00900901);(121.99979,0.00900901);(122.0055,0.00900901);(123.07622,0.01001001);(133.06155,0.01901902);(133.06981,0.03203203);(134.03238,0.01001001);(134.06715,0.00900901);(135.04405,0.61261261);(136.04245,0.03003003);(136.08118,0.00900901);(137.02071,0.00900901);(148.01672,0.01601602);(149.06319,0.01401401);(149.99335,0.02602603);(161.02274,0.01201201);(164.01187,0.01501502);(175.07515,0.04104104);(176.07654,0.01801802);(177.01485,0.01001001);(192.06447,0.00900901);(193.07506,0.01101101);(193.08296,0.01001001);(215.10963,0.01101101);(217.04594,0.01401401);(219.06403,1.0);(219.33023,0.01001001);(220.06717,0.11911912);(220.07722,0.02502503);(221.06943,0.00900901);(232.06856,0.01101101);(245.08121,0.01001001);(267.10065,0.01001001);(338.09912,0.00900901);(355.11893,0.68568569);(355.1723,0.00900901)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(135.04694,0.76676677);(147.08617,0.2002002);(175.09094,0.21121121);(193.08749,0.22222222);(219.06331,0.23323323);(314.14557,0.22222222);(337.09744,0.22222222);(354.09094,0.2002002);(354.10742,0.23323323);(355.11743,1.0)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(63.02092,0.01282051);(65.00041,0.01025641);(65.00575,0.00923077);(75.60514,0.01076923);(107.04607,0.00923077);(109.06771,0.00923077);(121.99979,0.00923077);(122.0055,0.00923077);(123.07622,0.01025641);(133.06155,0.01948718);(133.06981,0.03179487);(134.03238,0.01025641);(134.06715,0.00923077);(135.04405,0.61230769);(136.04245,0.03025641);(136.08118,0.00923077);(137.02071,0.00923077);(148.01672,0.01589744);(149.06319,0.01435897);(149.99335,0.02564103);(161.02274,0.01179487);(164.01187,0.01538462);(175.07515,0.04153846);(176.07654,0.01846154);(177.01485,0.01025641);(192.06447,0.00923077);(193.07506,0.01076923);(193.08296,0.00974359);(215.10963,0.01128205);(217.04594,0.01435897);(219.06403,1.0);(219.33023,0.01025641);(220.06717,0.11948718);(220.07722,0.02512821);(221.06943,0.00923077);(232.06856,0.01076923);(245.08121,0.01025641);(267.10065,0.01025641);(338.09912,0.00923077);(355.11893,0.68615385);(355.1723,0.00923077)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(135.04694,0.76666667);(147.08617,0.2);(175.09094,0.21111111);(193.08749,0.22222222);(219.06331,0.23333333);(314.14557,0.22222222);(337.09744,0.22222222);(354.09094,0.2);(354.10742,0.23333333);(355.11743,1.0)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(63.021,0.013);(65.0,0.01);(75.605,0.011);(123.076,0.01);(133.062,0.019);(133.07,0.032);(134.032,0.01);(135.044,0.612);(136.042,0.03);(148.017,0.016);(149.063,0.014);(149.993,0.026);(161.023,0.012);(164.012,0.015);(175.075,0.042);(176.077,0.018);(177.015,0.01);(193.075,0.011);(193.083,0.01);(215.11,0.011);(217.046,0.014);(219.064,1.0);(219.33,0.01);(220.067,0.119);(220.077,0.025);(232.069,0.011);(245.081,0.01);(267.101,0.01);(355.119,0.686)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(135.047,0.767);(147.086,0.2);(175.091,0.211);(193.087,0.222);(219.063,0.233);(314.146,0.222);(337.097,0.222);(354.091,0.2);(354.107,0.233);(355.117,1.0)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(109.0294,0.22751323);(146.04062,0.1005291);(175.11809,0.10582011);(201.09166,0.17460317);(220.1073,0.0952381);(244.07112,0.0952381);(245.08298,1.0);(246.06731,0.0952381);(312.67401,0.10582011);(355.10742,0.22222222);(355.12454,0.10582011)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(109.029,0.228);(146.041,0.101);(175.118,0.106);(201.092,0.175);(220.107,0.095);(244.071,0.095);(245.083,1.0);(246.067,0.095);(312.674,0.106);(355.107,0.222);(355.125,0.106)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(58.7535,0.00846522);(68.99565,0.00956938);(69.00232,0.01214575);(97.02518,0.00920132);(99.01105,0.01435407);(119.50664,0.00883327);(123.00919,0.0117777);(123.0401,0.01656238);(123.05011,0.01104159);(124.01212,0.00809717);(124.04578,0.01472212);(135.04393,0.00883327);(137.01926,0.01509017);(137.02667,0.01288185);(137.05844,0.01324991);(147.00558,0.00956938);(163.02556,0.00883327);(163.03682,0.04600662);(164.03476,0.01950681);(164.04332,0.01987486);(165.00125,0.0117777);(165.01732,1.0);(165.42343,0.00772911);(166.00821,0.0062569);(166.0228,0.13213103);(167.02249,0.00736106);(177.05734,0.0125138);(179.03012,0.01472212);(181.06242,0.00736106);(191.03091,0.01472212);(191.13908,0.00699301);(192.03879,0.01619433);(205.03619,0.00736106);(211.03169,0.00736106);(213.05042,0.00736106);(221.08252,0.02208318);(221.54359,0.00846522);(222.07253,0.01067354);(237.05771,0.00662495);(266.08633,0.0062569);(283.05524,0.0242915);(301.07123,0.26720648);(301.65289,0.00809717);(302.06827,0.01509017);(302.07889,0.01987486);(303.03137,0.01067354);(303.07541,0.0062569);(304.09442,0.00846522);(304.5235,0.0062569);(356.12335,0.00736106);(356.13876,0.0062569);(357.13345,0.91424365)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(68.996,0.01);(69.002,0.012);(99.011,0.014);(123.009,0.012);(123.04,0.017);(123.05,0.011);(124.046,0.015);(137.019,0.015);(137.027,0.013);(137.058,0.013);(147.006,0.01);(163.037,0.046);(164.035,0.02);(164.043,0.02);(165.001,0.012);(165.017,1.0);(166.023,0.132);(177.057,0.013);(179.03,0.015);(191.031,0.015);(192.039,0.016);(221.083,0.022);(222.073,0.011);(283.055,0.024);(301.071,0.267);(302.068,0.015);(302.079,0.02);(303.031,0.011);(357.133,0.914)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(137.02164,0.65405405);(138.02345,0.0972973);(150.02638,0.12972973);(153.05914,0.13513514);(165.05042,0.0972973);(205.07079,0.1027027);(205.08385,0.24864865);(301.03046,0.09189189);(301.07101,0.81621622);(302.09256,0.14594595);(357.12469,0.45405405);(357.14203,1.0);(357.20596,0.0972973)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(137.022,0.654);(138.023,0.097);(150.026,0.13);(153.059,0.135);(165.05,0.097);(205.071,0.103);(205.084,0.249);(301.03,0.092);(301.071,0.816);(302.093,0.146);(357.125,0.454);(357.142,1.0);(357.206,0.097)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(57.07042529,0.8202972405);(69.07042529,2.310217912);(111.0446045,1.044821736);(123.0446045,0.6339770397);(135.0446045,2.30153236);(137.0602545,2.892614976);(139.0759046,0.843664945);(141.0915547,0.5317824799);(175.0759046,0.6034900792);(177.0915547,0.7492199754);(179.0344337,0.5962010016);(193.0864693,2.846410734);(203.0708192,0.7688902975);(205.0864693,1.228114602);(219.0657338,1.245602833);(221.0813839,6.219771763);(233.0813839,0.5918878249);(235.097034,0.873844058);(245.0813839,0.8517286246);(247.097034,4.879448001);(287.0555631,1.206148948);(289.0712131,0.5721421848);(299.0555631,0.6855094095);(301.0712131,3.117809057);(313.0712131,3.913695228);(315.0868632,3.848411403);(317.1025133,0.9793650689);(325.1075986,0.5638575875);(339.1232487,11.08673167);(341.1025133,0.6573133696);(357.1338134,40.5354976)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(57.07042529,1.342720657);(67.05477522,1.199134272);(69.07042529,9.719517755);(111.0446045,4.447319852);(123.0446045,11.17218914);(125.0602545,1.343960171);(135.0446045,1.982084515);(137.0602545,3.240309035);(165.0187836,1.439868972);(165.0551691,1.221147969);(179.0344337,2.127224309);(181.0500838,3.023701745);(201.0551691,1.416557739);(203.0708192,2.797618232);(205.0864693,2.657605081);(207.1021193,1.221724154);(219.0657338,2.458869842);(221.0813839,6.224290398);(233.0813839,1.359301649);(235.097034,1.25966085);(245.0813839,1.889628848);(247.097034,1.455025996);(299.0555631,2.396500079);(301.0712131,8.886580208);(313.0712131,1.750418499);(315.0868632,1.272776469);(317.1025133,1.518008356);(327.1232487,2.321351415);(339.1232487,6.583992085);(341.1025133,1.182723);(357.1338134,9.088188712)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(41.03912516,2.204443542);(53.03912516,3.273417379);(57.07042529,1.493427052);(67.05477522,7.586388945);(69.07042529,5.817371268);(83.08607535,1.402389887);(107.0496898,2.685023063);(107.0860754,1.745389175);(119.0496898,2.490063265);(121.0653399,1.595483231);(123.0446045,8.086630579);(123.08099,1.268940218);(135.0446045,5.688663386);(137.0602545,3.146443633);(149.023869,1.332115829);(149.0602545,3.813775557);(151.0395191,2.534172136);(165.0187836,6.211758751);(165.0551691,1.425115703);(175.0759046,4.93851913);(179.0344337,2.405899751);(179.1072047,1.845618033);(191.0344337,2.011178331);(191.0708192,1.297470609);(193.0864693,1.934005965);(201.0551691,3.067442806);(203.0708192,4.679310756);(205.0864693,4.390104667);(325.1075986,1.424357783);(339.1232487,6.655444008);(341.1025133,1.549635562)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(41.00273965,0.279842539);(69.07042529,0.217323067);(109.0289544,1.349236208);(135.0446045,0.8463741637);(147.008219,0.2102268904);(151.0395191,0.7472786454);(153.0551691,0.2236175115);(155.0708192,0.2144833096);(163.0395191,0.8165404052);(175.0759046,1.097719687);(177.0187836,0.2320545487);(179.0344337,1.07388936);(189.0551691,0.418427714);(191.0708192,4.546125984);(219.0657338,1.737646919);(243.0657338,0.2109030507);(245.0813839,2.443431651);(281.0813839,0.2113297393);(283.097034,0.2419299921);(285.112684,0.8163350123);(287.0555631,1.187451655);(311.0555631,0.2112801451);(313.0712131,0.2979119679);(313.1075986,0.591505621);(315.0868632,0.3933798731);(323.0919486,0.3627248329);(325.1075986,0.5209360219);(329.1025133,0.2792088463);(337.1075986,5.13049734);(337.1075986,0.4473924099);(355.1181633,72.64299489)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(17.00273965,1.205315628);(69.07042529,1.30014989);(91.01838972,0.7564226745);(109.0289544,13.43060017);(135.0446045,1.082202699);(149.023869,0.6842483599);(163.0395191,1.784818146);(175.0759046,1.592934722);(177.0187836,1.535040751);(179.0344337,11.88545112);(189.0551691,1.741244869);(191.0708192,7.343023474);(203.0708192,0.6319852018);(205.0864693,0.7809901757);(219.0657338,5.079679793);(241.0500838,0.7677769134);(243.0657338,1.326649595);(245.0813839,6.050940492);(269.0449984,0.6680573438);(285.039913,0.6619951793);(285.112684,0.654850216);(287.0555631,3.617709153);(311.0919486,0.8319015766);(313.0712131,0.9074773213);(313.1075986,1.998904698);(315.0868632,0.9479001555);(323.0919486,1.060314271);(325.1075986,0.9481471725);(325.1075986,0.9428615833);(337.1075986,3.781157516);(355.1181633,23.99924914)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(39.0234751,3.213365306);(41.00273965,2.658031094);(65.00273965,1.455844445);(65.03912516,1.97782495);(67.01838972,4.924789811);(83.01330434,0.942160735);(91.01838972,7.883870936);(92.99765427,1.341133771);(93.03403978,1.34283998);(105.0704253,1.663983427);(107.0496898,1.499588779);(109.0289544,37.45688504);(111.0446045,1.33133224);(123.08099,0.9935101683);(133.0289544,1.264792239);(135.0446045,2.640595738);(149.023869,1.47642851);(151.0759046,1.646203517);(163.0395191,0.9906149216);(173.0602545,1.469008219);(175.0759046,5.417008749);(177.0915547,1.973099041);(191.0708192,1.140653541);(203.0708192,2.49365687);(219.0657338,1.144689697);(255.1021193,2.291263748);(257.0449984,1.719575672);(281.0813839,1.629083691);(285.039913,1.142952776);(323.0919486,1.939318661);(325.1075986,0.9358937288)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(93.03459,2.55);(93.03459,2.55);(93.03459,2.55);(109.0295,6.23);(109.0295,6.23);(109.0295,6.23);(111.04515,2.46);(111.04515,2.46);(123.04515,2.87);(123.04515,2.87);(123.04515,2.87);(123.04515,2.87);(135.04515,4.1);(135.04515,4.1);(135.04515,4.1);(135.04515,4.1);(191.07137,3.66);(191.07137,3.66);(191.07137,3.66);(191.07137,3.66);(227.07137,3.99);(227.07137,3.99);(227.07137,3.99);(241.05063,15.46);(241.05063,15.46);(241.05063,15.46);(241.05063,15.46);(243.06628,4.59);(243.06628,4.59);(245.08193,9.61);(245.08193,9.61);(245.08193,9.61);(285.11323,4.68);(285.11323,4.68);(287.05611,8.44);(287.05611,8.44);(287.05611,8.44);(287.05611,8.44);(287.05611,8.44);(287.05611,8.44);(287.05611,8.44);(287.05611,8.44);(287.05611,8.44);(287.05611,8.44);(297.07685,3.06);(297.07685,3.06);(297.07685,3.06);(299.05611,2.75);(299.05611,2.75);(299.05611,2.75);(299.05611,2.75);(299.05611,2.75);(299.05611,2.75);(299.05611,2.75);(299.05611,2.75);(313.07176,2.97);(313.07176,2.97);(313.07176,2.97);(313.07176,2.97);(313.07176,2.97);(313.07176,2.97);(313.07176,2.97);(313.07176,2.97);(313.07176,2.97);(313.07176,2.97);(313.10815,2.8);(313.10815,2.8);(313.10815,2.8);(313.10815,2.8);(313.10815,2.8);(315.08741,6.09);(315.08741,6.09);(315.08741,6.09);(327.1238,6.5);(327.1238,6.5);(327.1238,6.5);(327.1238,6.5);(327.1238,6.5);(327.1238,6.5);(327.1238,6.5);(327.1238,6.5);(327.1238,6.5);(337.10815,13.54);(337.10815,13.54);(337.10815,13.54);(337.10815,13.54);(337.10815,13.54);(337.10815,13.54);(337.10815,13.54);(353.10306,11.61);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0);(355.11871,100.0)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00329,85.96);(65.00329,26.3);(67.01894,30.52);(67.01894,30.52);(81.03459,100.0);(81.03459,100.0);(93.03459,31.69);(93.03459,31.69);(93.03459,31.69);(109.0295,66.24);(109.0295,66.24);(109.0295,66.24);(121.0295,27.28);(121.0295,27.28);(123.04515,30.54);(123.04515,30.54);(123.04515,30.54);(123.04515,30.54);(135.04515,68.71);(135.04515,68.71);(135.04515,68.71);(135.04515,68.71);(137.0608,37.1);(137.0608,37.1);(137.0608,37.1);(137.0608,37.1);(149.02442,38.17);(149.02442,38.17);(151.00368,45.18);(177.01933,70.96);(177.01933,70.96);(177.01933,70.96);(191.07137,80.33);(191.07137,80.33);(191.07137,80.33);(191.07137,80.33);(193.08702,24.84);(193.08702,24.84);(203.03498,38.47);(203.03498,38.47);(219.06628,37.99);(219.06628,37.99);(219.06628,37.99);(245.04555,31.77);(245.04555,31.77);(245.04555,31.77);(245.04555,31.77);(269.04555,42.96);(269.04555,42.96);(269.04555,42.96);(269.04555,42.96);(269.04555,42.96);(269.04555,42.96);(271.0612,43.49);(271.0612,43.49);(271.0612,43.49);(271.0612,43.49);(271.0612,43.49);(271.0612,43.49);(271.09758,42.75);(271.09758,42.75);(285.04046,25.15);(285.04046,25.15);(285.04046,25.15);(285.04046,25.15);(285.11323,66.81);(285.11323,66.81);(287.05611,25.31);(287.05611,25.31);(287.05611,25.31);(287.05611,25.31);(287.05611,25.31);(287.05611,25.31);(287.05611,25.31);(287.05611,25.31);(287.05611,25.31);(287.05611,25.31);(323.0925,37.25);(323.0925,37.25);(323.0925,37.25);(323.0925,37.25);(323.0925,37.25);(323.0925,37.25);(325.10815,23.16);(325.10815,23.16);(325.10815,23.16);(325.10815,23.16);(325.10815,23.16);(325.10815,23.16);(325.10815,23.16);(327.1238,37.31);(327.1238,37.31);(327.1238,37.31);(327.1238,37.31);(327.1238,37.31);(327.1238,37.31);(327.1238,37.31);(327.1238,37.31);(327.1238,37.31);(337.10815,49.98);(337.10815,49.98);(337.10815,49.98);(337.10815,49.98);(337.10815,49.98);(337.10815,49.98);(337.10815,49.98);(339.08741,24.03);(339.08741,24.03);(353.10306,23.96)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(189.01824,18.39);(191.03389,32.41);(247.09649,54.39);(247.09649,54.39);(247.09649,54.39);(247.09649,54.39);(247.09649,54.39);(247.09649,54.39);(247.09649,54.39);(247.09649,54.39);(247.09649,54.39);(301.07066,69.3);(301.07066,69.3);(301.07066,69.3);(301.07066,69.3);(301.07066,69.3);(301.07066,69.3);(301.07066,69.3);(301.07066,69.3);(301.07066,69.3);(301.07066,69.3);(301.07066,69.3);(301.07066,69.3);(301.07066,69.3);(301.07066,69.3);(301.07066,69.3);(301.07066,69.3);(301.07066,69.3);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0);(357.13326,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(39.02293,12.31);(41.03858,4.25);(55.05423,17.64);(139.03897,8.58);(139.03897,8.58);(179.03389,10.22);(179.03389,10.22);(179.03389,10.22);(189.01824,92.42);(191.03389,48.69);(229.04954,4.76);(229.04954,4.76);(233.08084,4.64);(233.08084,4.64);(233.08084,4.64);(233.08084,4.64);(233.08084,4.64);(233.08084,4.64);(245.08084,19.64);(245.08084,19.64);(247.09649,4.99);(247.09649,4.99);(247.09649,4.99);(247.09649,4.99);(247.09649,4.99);(247.09649,4.99);(247.09649,4.99);(247.09649,4.99);(247.09649,4.99);(273.07575,11.42);(273.07575,11.42);(273.07575,11.42);(273.07575,11.42);(273.07575,11.42);(273.07575,11.42);(273.07575,11.42);(283.0601,9.74);(283.0601,9.74);(283.0601,9.74);(283.0601,9.74);(283.0601,9.74);(283.0601,9.74);(299.05501,15.15);(299.05501,15.15);(299.05501,15.15);(299.05501,15.15);(299.05501,15.15);(299.05501,15.15);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(317.10196,12.32);(317.10196,12.32);(317.10196,12.32);(317.10196,12.32);(355.11761,25.17);(355.11761,25.17);(357.13326,37.12);(357.13326,37.12);(357.13326,37.12);(357.13326,37.12);(357.13326,37.12);(357.13326,37.12);(357.13326,37.12);(357.13326,37.12);(357.13326,37.12);(357.13326,37.12);(357.13326,37.12);(357.13326,37.12);(357.13326,37.12);(357.13326,37.12);(357.13326,37.12);(357.13326,37.12);(357.13326,37.12)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(39.02293,84.27);(41.03858,43.23);(95.04914,35.15);(95.04914,35.15);(95.04914,35.15);(95.04914,35.15);(97.06479,24.63);(97.06479,24.63);(109.06479,30.6);(109.06479,30.6);(109.06479,30.6);(111.04406,33.12);(111.04406,33.12);(111.04406,33.12);(121.06479,35.5);(121.06479,35.5);(121.06479,35.5);(123.04406,62.11);(135.04406,26.71);(135.04406,26.71);(135.04406,26.71);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(153.01824,44.6);(165.01824,64.37);(165.01824,64.37);(167.03389,36.11);(167.03389,36.11);(175.00258,34.24);(179.03389,70.16);(179.03389,70.16);(179.03389,70.16);(181.04954,42.18);(181.04954,42.18);(189.01824,35.95);(205.08592,36.58);(205.08592,36.58);(205.08592,36.58);(219.06519,41.14);(219.06519,41.14);(219.06519,41.14);(219.06519,41.14);(219.06519,41.14);(219.06519,41.14);(219.06519,41.14);(219.06519,41.14);(221.08084,32.54);(221.08084,32.54);(221.08084,32.54);(221.08084,32.54);(221.08084,32.54);(229.04954,25.78);(229.04954,25.78);(231.06519,28.25);(231.06519,28.25);(231.06519,28.25);(231.06519,28.25);(235.09649,41.56);(235.09649,41.56);(235.09649,41.56);(235.09649,41.56);(235.09649,41.56);(261.11214,24.3);(281.04445,40.56);(281.04445,40.56);(287.05501,26.15);(287.05501,26.15);(287.05501,26.15);(287.05501,26.15);(287.05501,26.15);(287.05501,26.15);(287.05501,26.15);(287.05501,26.15);(287.05501,26.15);(299.05501,31.18);(299.05501,31.18);(299.05501,31.18);(299.05501,31.18);(299.05501,31.18);(299.05501,31.18);(315.1227,49.16);(315.1227,49.16);(315.1227,49.16);(315.1227,49.16);(339.1227,25.01);(339.1227,25.01);(339.1227,25.01);(339.1227,25.01);(339.1227,25.01);(339.1227,25.01);(341.10196,26.86);(341.10196,26.86);(341.10196,26.86);(341.10196,26.86)

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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