precursor

Showing entry for Kaempferol 3-O-glucoside

Identification

PhytoHub ID
PHUB000653
Name
Kaempferol 3-O-glucoside
Systematic Name
Not Available
Synonyms
  • Astragalin
CAS Number
Not Available
Average Mass
448.38
Monoisotopic Mass
448.100561464
Chemical Formula
C21H20O11
IUPAC Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
InChI Key
JPUKWEQWGBDDQB-QSOFNFLRSA-N
InChI Identifier
InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1
SMILES
OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.58e+00 g/l
LogS (ALOGPS)
-2.45
LogP (ALOGPS)
0.52
Hydrogen Acceptors
11
Hydrogen Donors
7
Rotatable Bond Count
4
Polar Surface Area
186.36999999999998
Refractivity
107.29459999999997
Polarizability
42.48504394623285
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.98109237118166
pKa (strongest acidic)
6.3723484229657545
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavonols

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(55.0173,0.001001);(73.0277,0.004004);(81.0329,0.01701702);(82.0366,0.001001);(83.0131,0.001001);(85.028,0.08008008);(87.0439,0.003003);(91.0389,0.002002);(91.1112,0.001001);(95.1185,0.001001);(97.0283,0.01301301);(109.0274,0.004004);(127.0399,0.002002);(129.9981,0.001001);(137.026,0.001001);(153.0173,0.003003);(165.018,0.003003);(166.0206,0.001001);(176.9778,0.001001);(185.0301,0.001001);(193.031,0.001001);(197.0833,0.001001);(203.0362,0.001001);(204.111,0.001001);(213.0559,0.001001);(237.9919,0.001001);(241.0495,0.001001);(245.0562,0.001001);(248.0994,0.001001);(258.0531,0.002002);(259.0604,0.001001);(261.0715,0.001001);(273.9894,0.001001);(274.0554,0.001001);(286.0617,0.001001);(287.0551,1.0);(288.0586,0.16916917);(289.0318,0.001001);(289.0606,0.01701702)
LC-MS/MSLC-ESI-QTOFPositivemediumView Spectrum(81.033,0.001001);(85.0279,0.03603604);(87.0441,0.003003);(91.0386,0.003003);(97.028,0.00600601);(99.0435,0.002002);(127.039,0.001001);(145.0501,0.004004);(275.9775,0.001001);(287.0549,1.0);(288.0584,0.16816817);(289.0609,0.01801802)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(69.0329,0.001001);(85.0277,0.004004);(149.1322,0.001001);(168.0197,0.001001);(204.947,0.001001);(287.0553,1.0);(288.0586,0.15215215);(289.0614,0.01301301);(449.1083,0.29129129);(451.1134,0.01201201)
LC-MS/MSLC-ESI-QTOFNegativemediumView Spectrum(151.0056,0.001001);(178.9963,0.001001);(227.0346,0.003003);(255.0298,0.00600601);(256.0339,0.002002);(257.041,0.001001);(284.0324,0.10910911);(285.0401,0.14814815);(286.0428,0.01901902);(287.043,0.002002);(327.052,0.003003);(446.9819,0.001001);(447.0934,1.0);(448.0965,0.15215215);(449.0981,0.02402402);(450.1037,0.002002)
LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(284.0337,0.002002);(285.0392,0.00700701);(286.0438,0.001001);(447.0356,0.001001);(447.0934,1.0);(448.0967,0.16216216);(449.0976,0.02002002)
LC-MS/MSLC-ESI-QTOFNegativehighView Spectrum(151.0049,0.00500501);(152.0116,0.002002);(211.0419,0.002002);(213.0527,0.002002);(227.0341,0.51151151);(228.0378,0.06506507);(229.0477,0.02302302);(230.0538,0.004004);(239.0338,0.004004);(240.0417,0.003003);(241.0506,0.004004);(255.0294,0.7977978);(256.0348,0.17217217);(257.0417,0.02902903);(258.0463,0.003003);(267.0269,0.003003);(269.0458,0.002002);(284.0327,1.0);(285.0388,0.27727728);(286.04,0.02902903);(287.0461,0.00600601);(299.0562,0.002002);(327.0507,0.003003);(447.0907,0.01101101);(448.0979,0.004004)
LC-MS/MSLC-ESI-QTOFNegativehighView Spectrum(132.0244,0.003003);(151.0049,0.004004);(163.0057,0.003003);(183.0454,0.004004);(187.0417,0.003003);(200.047,0.003003);(211.0393,0.00700701);(212.0424,0.002002);(226.0239,0.00500501);(227.0343,1.0);(228.0381,0.11511512);(229.0477,0.02902903);(230.0524,0.00500501);(239.0349,0.01001001);(240.0381,0.004004);(241.0481,0.00500501);(243.026,0.003003);(255.0294,0.98798799);(256.0335,0.16216216);(257.0378,0.02202202);(258.0453,0.004004);(283.0227,0.003003);(284.0324,0.16116116);(285.0388,0.07207207);(286.0442,0.01101101)
LC-MS/MSLC-ESI-QTOFNegativemediumView Spectrum(125.0255,0.002002);(151.0053,0.00500501);(178.9996,0.002002);(227.0342,0.04504505);(228.0383,0.00900901);(229.0479,0.004004);(241.0486,0.002002);(243.0307,0.003003);(255.0295,0.0970971);(255.0652,0.002002);(256.0355,0.03003003);(257.0427,0.01001001);(267.0293,0.001001);(269.0436,0.002002);(283.0605,0.002002);(284.0328,1.0);(285.0392,0.31231231);(286.0419,0.03803804);(287.0447,0.003003);(299.0564,0.002002);(327.0517,0.01101101);(328.0559,0.002002);(357.0614,0.002002);(447.0937,0.23223223);(448.0964,0.03203203);(449.0976,0.00700701)
LC-MS/MSLC-ESI-TOFNegativemediumView Spectrum(151.004,0.01001001);(227.033,0.0990991);(228.037,0.01301301);(229.045,0.01201201);(255.028,0.22222222);(256.032,0.08108108);(257.042,0.01301301);(284.029,1.0);(285.034,0.30930931);(286.04,0.03403403);(327.046,0.00700701);(447.086,0.11811812);(448.087,0.02002002);(449.091,0.00500501)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(127.03721,0.00900901);(189.9536,0.01301301);(286.92099,0.00600601);(287.01553,0.01201201);(287.03204,0.03603604);(287.056,1.0);(288.04248,0.00700701);(288.05893,0.16016016);(288.07654,0.01601602);(289.0578,0.06706707);(329.06711,0.00600601);(449.03543,0.00600601);(449.05435,0.00600601);(449.07916,0.03203203);(449.11057,0.17317317)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(59.26751,0.00700701);(107.46522,0.00500501);(127.03775,0.00700701);(145.05342,0.01001001);(197.86203,0.00500501);(282.46146,0.00500501);(286.86618,0.01101101);(287.01562,0.01701702);(287.05502,1.0);(287.07874,0.00800801);(288.02136,0.00800801);(288.0585,0.19419419);(288.82611,0.00700701);(289.04718,0.00500501);(289.06323,0.01101101);(290.23434,0.01401401);(294.36212,0.00800801);(431.06403,0.00500501);(448.71759,0.00600601);(449.03903,0.00700701);(449.10721,0.32032032)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(85.02493,0.08508509);(85.02998,0.08808809);(91.01745,0.08508509);(93.03722,0.07107107);(105.03309,0.06506507);(107.05,0.05905906);(109.02801,0.05905906);(111.00763,0.09009009);(121.02934,0.45845846);(121.06451,0.05605606);(126.30025,0.04804805);(127.03618,0.06806807);(133.02676,0.10710711);(136.02798,0.09309309);(137.01842,0.07907908);(145.06607,0.09009009);(147.04774,0.33933934);(153.01938,0.9039039);(154.02094,0.05405405);(157.0246,0.06506507);(157.05496,0.0990991);(165.01558,0.42442442);(165.12997,0.06806807);(170.06631,0.07607608);(171.04964,0.08508509);(172.05994,0.13013013);(203.03503,0.06806807);(211.14406,0.07307307);(229.02946,0.0960961);(229.04819,0.11011011);(231.06534,0.09009009);(241.04625,0.05905906);(257.04868,0.11011011);(258.03387,0.12112112);(258.04245,0.07107107);(258.06491,0.07107107);(286.98773,0.06506507);(287.05075,1.0);(288.05789,0.26626627);(289.06812,0.05905906);(436.51147,0.04804805)
LC-MS/MSLC-ESI-QTOFNegativemediumView Spectrum(151.0036,0.02102102);(163.004,0.01001001);(211.0401,0.01301301);(227.0345,0.64164164);(228.0424,0.01501502);(229.0512,0.04304304);(239.0348,0.01201201);(255.029,1.0);(255.2883,0.01301301);(255.429,0.02602603);(256.0391,0.14214214);(257.0477,0.03403403);(284.0327,0.74474474);(285.0419,0.21921922);(447.0928,0.01001001)
LC-MS/MSLC-ESI-QTOFNegativehighView Spectrum(183.048,0.1031031);(211.0434,0.05505506);(227.0374,0.92192192);(255.033,0.98598599);(256.0425,0.09409409);(284.0357,0.81681682);(285.0455,0.37237237);(447.0928,1.0);(447.6235,0.05405405)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(69.0354,0.01901902);(85.0293,0.08108108);(97.0291,0.02802803);(121.0285,0.03503504);(127.0394,0.02102102);(145.0505,0.02002002);(153.0183,0.05905906);(165.0183,0.03203203);(213.0548,0.02002002);(258.0531,0.01501502);(287.0532,1.0);(288.0579,0.03703704);(449.1084,0.01801802)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(61.02965,0.00700701);(71.05077,0.00800801);(81.03217,0.00600601);(85.01882,0.00700701);(85.02982,0.03903904);(97.01636,0.00600601);(97.03139,0.02502503);(99.04119,0.00900901);(115.03336,0.00900901);(127.03854,0.00800801);(154.02499,0.01101101);(165.01472,0.00800801);(173.87584,0.00500501);(176.7803,0.00500501);(282.10739,0.00600601);(286.90192,0.01101101);(286.96127,0.01901902);(287.01346,0.01001001);(287.05453,1.0);(287.51471,0.00600601);(287.57751,0.00500501);(288.02982,0.00800801);(288.061,0.13713714);(289.05609,0.01901902);(289.06769,0.01401401);(291.09692,0.00700701);(306.68143,0.01401401);(311.04889,0.00600601);(327.28772,0.00900901);(365.05954,0.00800801)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(85.02737,0.00800801);(127.03596,0.00700701);(127.04523,0.00500501);(286.98434,0.00500501);(287.00864,0.00500501);(287.05627,1.0);(288.05841,0.19319319);(289.04633,0.00600601);(289.05725,0.01501502);(291.66238,0.00500501);(311.0498,0.00900901);(329.07266,0.00500501);(343.01114,0.00700701);(447.97443,0.00600601);(449.06256,0.00800801);(449.0929,0.05205205);(449.11661,0.17117117)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(68.99902,0.05005005);(81.02953,0.07707708);(85.02925,0.05305305);(97.02891,0.06206206);(105.02779,0.12812813);(105.03565,0.05605606);(115.0592,0.06806807);(121.03053,0.18118118);(123.93264,0.05905906);(129.07243,0.05905906);(131.0491,0.0980981);(136.01547,0.07407407);(137.02209,0.10710711);(147.03725,0.1041041);(152.00906,0.12512513);(152.99675,0.05605606);(153.01825,0.85785786);(154.02708,0.26126126);(157.02168,0.05605606);(157.07056,0.05605606);(160.0322,0.05905906);(161.05505,0.06806807);(162.06067,0.06206206);(163.03726,0.05005005);(165.00774,0.07407407);(165.01573,0.05005005);(166.02405,0.1041041);(166.58318,0.05905906);(169.07132,0.08308308);(185.04613,0.0980981);(185.05884,0.13913914);(203.06436,0.05005005);(203.07582,0.06206206);(213.03366,0.06206206);(213.05141,0.1991992);(213.0645,0.0950951);(214.05635,0.05905906);(216.03075,0.07107107);(229.06239,0.11311311);(231.04286,0.06206206);(240.29721,0.05005005);(241.04593,0.17817818);(241.05299,0.05605606);(246.03032,0.06206206);(258.05627,0.06206206);(259.06085,0.20520521);(269.04413,0.07707708);(287.01691,0.06206206);(287.0444,0.21121121);(287.06168,1.0);(287.0787,0.06206206);(288.07852,0.06506507);(290.052,0.07707708)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(68.99696,0.00700701);(85.02582,0.04604605);(85.03284,0.01501502);(97.02506,0.00600601);(97.02879,0.01801802);(127.04003,0.00600601);(133.02643,0.02402402);(137.02434,0.01001001);(145.04703,0.00700701);(153.01624,0.01301301);(175.74022,0.00600601);(187.86015,0.01301301);(231.85785,0.00900901);(258.04697,0.00800801);(275.70627,0.00800801);(281.57236,0.00700701);(281.92804,0.00700701);(283.00122,0.00700701);(286.10379,0.00800801);(286.99484,0.00800801);(287.02643,0.02302302);(287.05447,1.0);(287.36652,0.00900901);(288.0293,0.01001001);(288.05579,0.13113113);(288.06821,0.04504505);(288.25641,0.00600601);(289.07056,0.04204204);(290.05676,0.01101101);(291.51105,0.00700701);(325.07236,0.01201201);(329.95035,0.00700701);(330.06949,0.01101101);(353.06296,0.01101101);(367.08429,0.01301301)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(57.03101,0.00800801);(69.03271,0.02502503);(81.03345,0.01001001);(85.02223,0.00900901);(85.0312,0.01201201);(86.51077,0.00600601);(93.02952,0.01001001);(97.02463,0.01801802);(97.03056,0.02702703);(105.02197,0.00900901);(127.03899,0.00900901);(137.00923,0.01001001);(153.02188,0.00700701);(165.02063,0.00600601);(173.41251,0.00600601);(241.03162,0.00600601);(258.05634,0.00600601);(287.01215,0.00700701);(287.05566,1.0);(288.0365,0.00600601);(288.0538,0.1041041);(288.0701,0.03003003);(288.08105,0.01901902);(288.09235,0.00700701);(288.15445,0.00600601);(288.78723,0.00600601);(289.04565,0.02502503);(289.06711,0.03203203);(295.2597,0.00600601);(299.00171,0.00800801);(323.05624,0.00800801);(326.0686,0.00900901);(329.05322,0.00800801);(379.05865,0.00600601);(395.08951,0.00900901)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(85.02851,0.02102102);(85.03517,0.00800801);(97.02658,0.01501502);(111.00593,0.00700701);(121.02945,0.00500501);(127.04343,0.00900901);(127.09499,0.00600601);(145.04387,0.01601602);(145.05081,0.00900901);(152.0672,0.01101101);(153.02235,0.00700701);(158.40288,0.00900901);(185.06175,0.00800801);(197.02365,0.00500501);(213.05212,0.00600601);(241.04875,0.00900901);(242.03976,0.00700701);(287.05505,1.0);(287.93768,0.00800801);(288.03424,0.00900901);(288.06131,0.22022022);(289.05313,0.00600601);(289.06635,0.01101101);(299.05417,0.00800801);(329.06705,0.00600601);(330.03473,0.00600601);(449.09698,0.02102102);(449.11185,0.07407407)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(68.9993,0.00700701);(69.0352,0.01801802);(81.0349,0.01201201);(85.0299,0.07707708);(91.0404,0.00600601);(93.0336,0.00500501);(97.0299,0.02602603);(105.0351,0.00500501);(107.0514,0.00600601);(109.0302,0.01301301);(111.0088,0.00900901);(121.0301,0.03703704);(127.0413,0.01701702);(133.0301,0.00700701);(137.0252,0.01101101);(145.0531,0.01901902);(147.0461,0.00800801);(153.0202,0.06106106);(157.0675,0.01001001);(165.0204,0.03303303);(171.047,0.00500501);(185.0624,0.00700701);(213.0575,0.02102102);(231.0686,0.00900901);(241.0523,0.01101101);(258.055,0.01401401);(259.0617,0.00600601);(286.985,0.00700701);(287.0565,1.0);(288.062,0.02002002);(449.1084,0.01501502)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(61.02597,0.06106106);(81.0369,0.07607608);(85.03058,0.07307307);(97.02452,0.0980981);(97.03021,0.08208208);(105.03992,0.07307307);(107.0501,0.18018018);(108.04958,0.09109109);(111.01049,0.08208208);(121.01705,0.07007007);(121.03181,0.33233233);(127.03753,0.0950951);(127.04424,0.11011011);(128.04491,0.10710711);(133.02641,0.07007007);(137.02516,0.14914915);(147.04221,0.11611612);(149.06471,0.0980981);(152.48332,0.05205205);(153.004,0.1041041);(153.01851,1.0);(154.01578,0.13713714);(157.06601,0.24724725);(165.02209,0.12512513);(170.06241,0.06106106);(172.04149,0.06406406);(189.05045,0.1011011);(191.08269,0.07907908);(199.03999,0.0950951);(203.05333,0.06406406);(213.03467,0.06706707);(213.05138,0.2962963);(231.06877,0.06106106);(238.98366,0.11611612);(242.04982,0.06106106);(242.51656,0.07607608);(243.07031,0.06406406);(245.04848,0.07307307);(258.04648,0.2012012);(259.05975,0.05205205);(260.06186,0.06406406);(269.05771,0.09109109);(287.03003,0.07607608);(287.05258,0.18318318);(288.06339,0.23823824);(289.05417,0.12512513);(289.07312,0.07607608)
LC-MS/MSLC-ESI-QTOFNegativehighView Spectrum(183.0461,0.08708709);(227.0359,0.84484484);(228.0409,0.06106106);(255.0314,0.90890891);(256.0389,0.13513514);(284.034,0.73673674);(285.0432,0.34434434);(447.0927,1.0);(448.1042,0.0980981)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(85.02557,0.01901902);(91.03467,0.00600601);(91.04251,0.01101101);(97.02795,0.01101101);(99.03891,0.00700701);(145.05991,0.01101101);(155.05777,0.01101101);(157.06447,0.00700701);(165.01332,0.01401401);(214.06703,0.01201201);(286.04434,0.00800801);(287.02185,0.01101101);(287.05579,1.0);(288.05273,0.16216216);(288.06476,0.07907908);(289.06833,0.00600601);(289.07858,0.00600601);(289.23788,0.00600601);(299.0723,0.00700701);(311.05264,0.00700701);(345.0632,0.00600601);(353.05704,0.00900901);(449.0929,0.02402402);(449.11356,0.02702703);(449.13177,0.01401401)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(72.34016,0.00500501);(85.02382,0.01601602);(85.03246,0.00600601);(111.00632,0.00500501);(145.05109,0.00500501);(153.01947,0.01401401);(164.89671,0.00600601);(165.01677,0.00700701);(167.04765,0.00800801);(197.05305,0.00700701);(203.04041,0.00800801);(231.06471,0.01301301);(258.05609,0.01001001);(272.17096,0.00600601);(286.86765,0.01201201);(287.05478,1.0);(287.43173,0.00500501);(288.03003,0.01501502);(288.05582,0.08808809);(288.06912,0.02602603);(289.06808,0.00900901);(292.03326,0.00800801);(301.26663,0.00500501);(440.41666,0.01001001);(449.09814,0.05205205);(449.12024,0.00800801)
LC-MS/MSLC-ESI-UNKNOWNNegativelowView Spectrum(447.093,1.0);(448.097,0.162);(449.098,0.02)
LC-MS/MSLC-ESI-UNKNOWNNegativemediumView Spectrum(284.032,0.109);(285.04,0.148);(286.043,0.019);(447.093,1.0);(448.096,0.152);(449.098,0.024)
LC-MS/MSLC-ESI-UNKNOWNNegativemediumView Spectrum(227.034,0.045);(255.03,0.097);(256.036,0.03);(257.043,0.01);(284.033,1.0);(285.039,0.312);(286.042,0.038);(327.052,0.011);(447.094,0.232);(448.096,0.032)
LC-MS/MSLC-ESI-UNKNOWNNegativehighView Spectrum(227.034,0.512);(228.038,0.065);(229.048,0.023);(255.029,0.798);(256.035,0.172);(257.042,0.029);(284.033,1.0);(285.039,0.277);(286.04,0.029);(447.091,0.011)
LC-MS/MSLC-ESI-UNKNOWNNegativehighView Spectrum(227.034,1.0);(228.038,0.115);(229.048,0.029);(239.035,0.01);(255.029,0.988);(256.034,0.162);(257.038,0.022);(284.032,0.161);(285.039,0.072);(286.044,0.011)
LC-MS/MSLC-ESI-TOFNegativemediumView Spectrum(151.004,0.01);(227.033,0.099);(228.037,0.013);(229.045,0.012);(255.028,0.222);(256.032,0.081);(257.042,0.013);(284.029,1.0);(285.034,0.309);(286.04,0.034);(447.086,0.118);(448.087,0.02)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(69.035,0.018);(81.035,0.012);(85.03,0.077);(97.03,0.026);(109.03,0.013);(121.03,0.037);(127.041,0.017);(137.025,0.011);(145.053,0.019);(153.02,0.061);(157.068,0.01);(165.02,0.033);(213.058,0.021);(241.052,0.011);(258.055,0.014);(287.056,1.0);(288.062,0.02);(449.108,0.015)
LC-MS/MSLC-ESI-QTOFNegativehighView Spectrum(183.048,0.104);(211.043,0.055);(227.037,0.922);(255.033,0.986);(256.043,0.094);(284.036,0.817);(285.046,0.372);(447.093,1.0);(447.624,0.054)
LC-MS/MSLC-ESI-QTOFNegativemediumView Spectrum(151.004,0.021);(163.004,0.01);(211.04,0.013);(227.034,0.642);(228.042,0.016);(229.051,0.043);(239.035,0.012);(255.029,1.0);(255.288,0.013);(255.429,0.026);(256.039,0.142);(257.048,0.034);(284.033,0.745);(285.042,0.219);(447.093,0.01)
LC-MS/MSLC-ESI-QTOFNegativehighView Spectrum(183.046,0.087);(227.036,0.845);(228.041,0.061);(255.031,0.909);(256.039,0.135);(284.034,0.736);(285.043,0.345);(447.093,1.0);(448.104,0.098)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(69.035,0.019);(85.029,0.081);(97.029,0.028);(121.028,0.035);(127.039,0.021);(145.05,0.02);(153.018,0.059);(165.018,0.032);(213.055,0.02);(258.053,0.015);(287.053,1.0);(288.058,0.037);(449.108,0.018)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(85.026,0.019);(91.043,0.011);(97.028,0.011);(145.06,0.011);(155.058,0.011);(165.013,0.014);(214.067,0.012);(287.022,0.011);(287.056,1.0);(288.053,0.162);(288.065,0.079);(449.093,0.024);(449.114,0.027);(449.132,0.014)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(189.954,0.013);(287.016,0.012);(287.032,0.036);(287.056,1.0);(288.059,0.16);(288.077,0.016);(289.058,0.067);(449.079,0.032);(449.111,0.173)
LC-MS/MSLC-ESI-QTOFPositivemediumView Spectrum(69.033,0.025);(81.033,0.01);(85.031,0.012);(93.03,0.01);(97.025,0.018);(97.031,0.027);(137.009,0.01);(287.056,1.0);(288.054,0.104);(288.07,0.03);(288.081,0.019);(289.046,0.025);(289.067,0.032)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(68.999,0.05);(81.03,0.077);(85.029,0.053);(97.029,0.062);(105.028,0.128);(105.036,0.056);(115.059,0.068);(121.031,0.181);(123.933,0.059);(129.072,0.059);(131.049,0.098);(136.015,0.074);(137.022,0.107);(147.037,0.104);(152.009,0.125);(152.997,0.056);(153.018,0.858);(154.027,0.261);(157.022,0.056);(157.071,0.056);(160.032,0.059);(161.055,0.068);(162.061,0.062);(163.037,0.05);(165.008,0.074);(165.016,0.05);(166.024,0.104);(166.583,0.059);(169.071,0.083);(185.046,0.098);(185.059,0.139);(203.064,0.05);(203.076,0.062);(213.034,0.062);(213.051,0.199);(213.064,0.095);(214.056,0.059);(216.031,0.071);(229.062,0.113);(231.043,0.062);(240.297,0.05);(241.046,0.178);(241.053,0.056);(246.03,0.062);(258.056,0.062);(259.061,0.205);(269.044,0.077);(287.017,0.062);(287.044,0.211);(287.062,1.0);(287.079,0.062);(288.079,0.065);(290.052,0.077)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(85.029,0.021);(97.027,0.015);(145.044,0.016);(152.067,0.011);(287.055,1.0);(288.061,0.22);(289.066,0.011);(449.097,0.021);(449.112,0.074)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(287.056,1.0);(288.058,0.193);(289.057,0.015);(449.093,0.052);(449.117,0.171)
LC-MS/MSLC-ESI-QTOFPositivemediumView Spectrum(85.03,0.039);(97.031,0.025);(154.025,0.011);(286.902,0.011);(286.961,0.019);(287.013,0.01);(287.055,1.0);(288.061,0.137);(289.056,0.019);(289.068,0.014);(306.681,0.014)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(85.025,0.085);(85.03,0.088);(91.017,0.085);(93.037,0.071);(105.033,0.065);(107.05,0.059);(109.028,0.059);(111.008,0.09);(121.029,0.458);(121.065,0.056);(126.3,0.048);(127.036,0.068);(133.027,0.107);(136.028,0.093);(137.018,0.079);(145.066,0.09);(147.048,0.339);(153.019,0.904);(154.021,0.054);(157.025,0.065);(157.055,0.099);(165.016,0.424);(165.13,0.068);(170.066,0.076);(171.05,0.085);(172.06,0.13);(203.035,0.068);(211.144,0.073);(229.029,0.096);(229.048,0.11);(231.065,0.09);(241.046,0.059);(257.049,0.11);(258.034,0.121);(258.042,0.071);(258.065,0.071);(286.988,0.065);(287.051,1.0);(288.058,0.266);(289.068,0.059);(436.511,0.048)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(85.024,0.016);(153.019,0.014);(231.065,0.013);(258.056,0.01);(286.868,0.012);(287.055,1.0);(288.03,0.015);(288.056,0.088);(288.069,0.026);(440.417,0.01);(449.098,0.052)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(145.053,0.01);(286.866,0.011);(287.016,0.017);(287.055,1.0);(288.058,0.194);(289.063,0.011);(290.234,0.014);(449.107,0.32)
LC-MS/MSLC-ESI-QTOFPositivemediumView Spectrum(85.026,0.046);(85.033,0.015);(97.029,0.018);(133.026,0.024);(137.024,0.01);(153.016,0.013);(187.86,0.013);(287.026,0.023);(287.054,1.0);(288.029,0.01);(288.056,0.131);(288.068,0.045);(289.071,0.042);(290.057,0.011);(325.072,0.012);(330.069,0.011);(353.063,0.011);(367.084,0.013)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(61.026,0.061);(81.037,0.076);(85.031,0.073);(97.025,0.098);(97.03,0.082);(105.04,0.073);(107.05,0.18);(108.05,0.091);(111.01,0.082);(121.017,0.07);(121.032,0.332);(127.038,0.095);(127.044,0.11);(128.045,0.107);(133.026,0.07);(137.025,0.149);(147.042,0.116);(149.065,0.098);(152.483,0.052);(153.004,0.104);(153.019,1.0);(154.016,0.137);(157.066,0.247);(165.022,0.125);(170.062,0.061);(172.041,0.064);(189.05,0.101);(191.083,0.079);(199.04,0.095);(203.053,0.064);(213.035,0.067);(213.051,0.296);(231.069,0.061);(238.984,0.116);(242.05,0.061);(242.517,0.076);(243.07,0.064);(245.048,0.073);(258.046,0.201);(259.06,0.052);(260.062,0.064);(269.058,0.091);(287.03,0.076);(287.053,0.183);(288.063,0.238);(289.054,0.125);(289.073,0.076)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(287.055,1.0);(288.059,0.153);(289.061,0.014);(449.108,0.292);(451.113,0.012)
LC-MS/MSLC-ESI-QTOFPositivemediumView Spectrum(85.028,0.036);(287.055,1.0);(288.058,0.169);(289.061,0.019)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(81.033,0.018);(85.028,0.081);(97.028,0.013);(287.055,1.0);(288.059,0.17);(289.061,0.017)
LC-MS/MS ESI- LC-Q-TOF/MSNegativemediumView Spectrum(151.0036,0.021);(163.004,0.01);(211.0401,0.012);(227.0345,0.64);(228.0424,0.015);(229.0512,0.042);(239.0348,0.011);(255.029,0.999);(255.2883,0.012);(255.429,0.026);(256.0391,0.142);(257.0477,0.033);(284.0327,0.744);(285.0419,0.219);(447.0928,0.01)
LC-MS/MS ESI- LC-Q-TOF/MSPositivelowView Spectrum(68.9993,0.007);(69.0352,0.017);(81.0349,0.012);(85.0299,0.076);(91.0404,0.006);(93.0336,0.005);(97.0299,0.025);(105.0351,0.005);(107.0514,0.005);(109.0302,0.013);(111.0088,0.009);(121.0301,0.036);(127.0413,0.017);(133.0301,0.006);(137.0252,0.011);(145.0531,0.018);(147.0461,0.008);(153.0202,0.06);(157.0675,0.009);(165.0204,0.032);(171.047,0.005);(185.0624,0.006);(213.0575,0.02);(231.0686,0.009);(241.0523,0.01);(258.055,0.014);(259.0617,0.005);(286.985,0.007);(287.0565,0.999);(288.062,0.019);(449.1084,0.014)
LC-MS/MS ESI- LC-Q-TOF/MSNegativelowView Spectrum(183.0461,0.086);(227.0359,0.843);(228.0409,0.061);(255.0314,0.908);(256.0389,0.134);(284.034,0.735);(285.0432,0.344);(447.0927,0.999);(448.1042,0.098)

Food Sources

NameGroup
Black teaTeas and herbal teas PublicationsShow
BroccoliVegetables, Cabbages PublicationsShow
Green teaTeas and herbal teas PublicationsShow
StrawberryFruit, Berries PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Saffron flavonols Kaempferol 3-O-glucosideratplasmaunknown5h-8h<20 nmol/LNot AvailableC21H20O11448.100561464 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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