precursor

Showing entry for Dihydroquercetin 3-O-rhamnoside

Identification

PhytoHub ID
PHUB001763
Name
Dihydroquercetin 3-O-rhamnoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
450.396
Monoisotopic Mass
450.116211528
Chemical Formula
C21H22O11
IUPAC Name
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one
InChI Key
ZROGCCBNZBKLEL-MPRHSVQHSA-N
InChI Identifier
InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1
SMILES
C[C@@H]1O[C@@H](O[C@@H]2[C@H](OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.64e+00 g/l
LogS (ALOGPS)
-2.09
LogP (ALOGPS)
0.79
Hydrogen Acceptors
11
Hydrogen Donors
7
Rotatable Bond Count
3
Polar Surface Area
186.36999999999998
Refractivity
105.47850000000001
Polarizability
43.289659128699306
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.6121828750004235
pKa (strongest acidic)
7.741338581479792
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
Miscellaneous flavonoids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Flavonoid glycosides
Direct Parent Name
Flavonoid-3-O-glycosides
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Alkyl aryl ethers", "Aryl alkyl ketones", "Benzene and substituted derivatives", "Catechols", "Chromones", "Flavanonols", "Hexoses", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Secondary alcohols", "Vinylogous acids"]
External Descriptor Annotations
["3'-hydroxyflavanones", "alpha-L-rhamnoside", "flavanone glycoside", "monosaccharide derivative", "tetrahydroxyflavanone"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "Aryl alkyl ketone", "Aryl ketone", "Benzenoid", "Benzopyran", "Catechol", "Chromane", "Chromone", "Ether", "Flavan", "Flavanone", "Flavanonol", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydroxyflavonoid", "Ketone", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Polyol", "Secondary alcohol", "Vinylogous acid"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(27.02292522,1.789695212);(28.03074982,0.885305382);(29.00219012,0.9320399345);(43.01783932,1.422454422);(44.02566392,1.035296106);(57.03348852,1.086820439);(58.04131312,1.390948253);(59.01275342,5.333307712);(60.02057802,0.8127882466);(73.02840262,2.619377866);(74.03622722,1.067488302);(86.03622722,1.51154502);(87.04405182,3.802868909);(88.05187642,0.959543753);(89.02331672,0.8077803165);(103.0389659,2.310979471);(104.0467905,1.141688786);(118.0624397,1.286231338);(145.0495292,0.7996662685);(147.0651784,1.136265655);(345.060484,0.8330391555);(359.0761332,0.8206018462);(375.0710473,0.9696501906);(376.0788719,0.7990992363);(389.0866965,1.44068326);(391.0659614,0.8049151249);(405.0816106,0.8882281271);(419.0972598,1.234109426);(420.1050844,1.122944278);(432.1050844,2.700632997);(433.112909,2.90002085)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(27.02292522,1.604206968);(28.03074982,0.7522822286);(29.00219012,0.7919945968);(43.01783932,1.328677267);(44.02566392,0.8784000254);(57.03348852,1.089217388);(58.04131312,1.18194882);(59.01275342,1.542838518);(73.02840262,1.457070824);(73.04679982,1.487379992);(74.03622722,0.9070909264);(86.03622722,1.284425103);(87.04405182,1.832279384);(88.05187642,1.424722723);(89.02331672,1.964972741);(103.0389659,1.308359274);(104.0467905,0.9701422829);(117.0546151,1.933123964);(118.0624397,1.092966334);(147.0651784,3.658942451);(593.1868707,1.059299883);(594.1946953,1.126156877);(605.2052679,0.863646891);(635.2158312,0.7393630661);(648.2236558,1.61750514);(649.2259013,0.8056313943);(649.2314804,1.73691865);(650.2337272,0.8653683029);(651.2107453,7.356605773);(652.2129656,3.583412537);(653.2119937,1.738034343)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(27.02292522,1.789695212);(28.03074982,0.885305382);(29.00219012,0.9320399345);(43.01783932,1.422454422);(44.02566392,1.035296106);(57.03348852,1.086820439);(58.04131312,1.390948253);(59.01275342,5.333307712);(60.02057802,0.8127882466);(73.02840262,2.619377866);(74.03622722,1.067488302);(86.03622722,1.51154502);(87.04405182,3.802868909);(88.05187642,0.959543753);(89.02331672,0.8077803165);(103.0389659,2.310979471);(104.0467905,1.141688786);(118.0624397,1.286231338);(145.0495292,0.7996662685);(147.0651784,1.136265655);(345.060484,0.8330391555);(359.0761332,0.8206018462);(375.0710473,0.9696501906);(376.0788719,0.7990992363);(389.0866965,1.44068326);(391.0659614,0.8049151249);(405.0816106,0.8882281271);(419.0972598,1.234109426);(420.1050844,1.122944278);(432.1050844,2.700632997);(433.112909,2.90002085)
LC-MS/MSNot AvailablenegativeNot AvailableView Spectrum(125.026337,29.988331);(139.035477,21.470245);(149.024887,56.709452);(150.030228,86.697783);(151.00322,100.0);(175.057556,33.488915);(179.001724,37.106184);(180.007339,28.938156);(275.054108,23.570595);(285.042084,97.782964);(297.102722,34.422404);(303.080353,50.991832);(449.105225,43.640607)
LC-MS/MSNot AvailablenegativeNot AvailableView Spectrum(107.01564,2.390794);(125.023064,12.668976);(146.352631,1.541727);(151.004471,100.0);(151.041824,9.741928);(152.013153,8.736454);(159.046173,3.083454);(169.008209,8.535359);(179.001358,15.439616);(180.011581,1.765166);(182.716293,3.139314);(188.354172,1.619931);(199.04129,3.06111);(216.0336,1.78751);(219.030762,3.273377);(225.016205,2.435482);(241.053452,5.563624);(267.030029,2.234387);(275.062805,3.362753);(284.033142,1.977433);(285.042847,47.424869);(297.10083,17.104234);(297.214569,1.262429);(302.045258,1.955089);(302.718903,1.374148);(303.053955,34.62183);(431.135254,2.591889);(449.10968,45.682047);(449.167267,3.318065)
LC-MS/MSNot AvailablepositiveNot AvailableView Spectrum(70.038521,3.875286);(71.048515,51.717456);(71.138206,1.620574);(73.031387,3.223534);(75.041733,5.055487);(83.05114,5.002642);(85.027367,89.853796);(97.025429,2.642241);(99.593483,3.769597);(101.295273,2.74793);(103.053024,3.117844);(105.045456,2.642241);(111.044533,2.659856);(117.045959,3.558217);(121.027885,5.020257);(123.043602,45.02378);(124.041344,4.386119);(125.056511,2.307557);(129.053146,29.011802);(130.060883,2.536551);(133.027237,3.364453);(135.045197,2.466091);(136.89061,6.341377);(139.040619,5.055487);(141.012451,2.78316);(146.485123,2.976924);(147.066101,11.467324);(149.021805,48.335388);(150.027344,6.887441);(151.038452,1.796724);(152.048187,3.346838);(152.798523,1.655804);(153.016632,56.737714);(154.021866,9.371147);(162.033096,4.386119);(165.020081,13.140743);(167.031235,9.371147);(177.081772,3.346838);(179.022308,1.726264);(185.05986,12.541835);(191.02948,2.342787);(195.02919,20.468557);(195.193848,2.289942);(198.077072,9.036463);(207.020935,4.896953);(208.42659,2.607011);(213.057724,6.094768);(214.04158,3.593447);(220.030884,2.800775);(227.065201,5.037872);(231.011536,2.184252);(231.063171,68.557337);(232.071274,8.367095);(237.0401,3.117844);(240.96254,4.527039);(241.026199,2.959309);(241.04808,6.623216);(249.038773,3.434913);(259.05896,57.882685);(259.963562,4.386119);(260.064819,18.530914);(263.053131,3.646292);(264.053558,5.055487);(273.076813,5.337326);(287.052643,35.353179);(288.062164,12.7356);(297.083649,3.857671);(298.081818,4.932182);(299.045776,1.902413);(299.071198,2.88885);(301.067261,4.615114);(305.063385,100.0);(306.06424,13.087899);(311.055664,4.31566);(317.066772,2.88885);(321.966156,3.346838);(325.071716,4.298045);(353.063965,2.131407);(369.080688,2.184252);(371.072052,3.734367);(397.103424,4.262815);(1607.060547,3.963361);(1622.143066,2.483706)
LC-MS/MSLC-ESI-QFTNegativemediumView Spectrum(50.345189,0.00012274);(51.350155,0.00019562);(51.696453,0.00016101);(51.805999,0.00012935);(52.841884,0.00012281);(53.071504,0.00010371);(53.080192,0.00010749);(53.261917,0.00014315);(53.602462,0.00010603);(53.648176,0.00019323);(53.867427,0.00011353);(54.350977,0.0001239);(54.441099,0.00011881);(54.492134,0.00011031);(55.117901,0.00012693);(55.159794,0.00012155);(55.636367,0.00011779);(56.893987,0.00013175);(57.033189,0.00193239);(57.316399,0.00011418);(57.562698,0.0001236);(57.708429,0.0001319);(58.196769,0.00015483);(59.012422,0.01110744);(59.213078,0.00016764);(60.274401,0.00014635);(62.869396,0.00012252);(63.022623,0.00017851);(63.325568,0.00017442);(65.001849,0.04204995);(65.260118,0.00013081);(65.891326,0.00016596);(66.329625,0.00014833);(67.659302,0.00015987);(67.859082,0.00018509);(68.507378,0.00015787);(68.718583,0.00011644);(68.792382,0.00015683);(69.693192,0.00012955);(69.740046,0.000189);(70.261929,0.00013507);(70.416238,0.00017841);(71.012497,0.00033189);(72.73031,0.00018781);(73.067965,0.0001131);(73.130358,0.00014217);(73.482431,0.00016002);(74.847877,0.00017052);(74.993873,0.00018096);(75.909395,0.00012449);(76.193418,0.00015358);(80.341102,0.00012315);(80.344358,0.00017387);(80.664769,0.00011607);(80.822933,0.00012142);(81.047386,0.00015781);(81.927617,0.00011032);(81.957492,0.00016288);(83.012426,0.02012648);(83.188502,0.00011692);(83.285275,0.00017853);(85.464392,0.00014585);(85.880758,0.00016438);(86.126936,0.00018504);(86.934804,0.00013356);(87.007328,0.00235385);(88.319223,0.00012029);(89.079025,0.00014058);(91.32683,0.00015784);(92.77784,0.0001147);(93.33829,0.000121);(95.012475,0.00097921);(95.189244,0.00016144);(95.704283,0.00015873);(95.840546,0.00017367);(96.08262,0.00018369);(98.443378,0.00011889);(98.5194,0.00012901);(100.694008,0.00015747);(101.022925,0.00020801);(102.248757,0.00025062);(104.73445,0.00011922);(105.19223,0.00012026);(105.955692,0.00010313);(107.012525,0.10819868);(108.01575,0.00390234);(109.028046,0.00357027);(109.590999,0.00011596);(111.007437,0.00038178);(111.40447,0.00013916);(111.989363,0.00017147);(112.660989,0.0001782);(113.323417,0.00012825);(117.069681,0.00016256);(119.46005,0.00013298);(119.876979,0.00011269);(123.007364,0.00308629);(123.043827,0.01364821);(124.015091,0.00033859);(125.023113,0.19134746);(126.026506,0.00992459);(126.497823,0.00019626);(126.677947,0.00018482);(133.028281,0.00016344);(135.043877,0.01003545);(135.660015,0.00013698);(137.023057,0.00145042);(139.002417,0.00107513);(139.556579,0.00012675);(139.702036,0.00018347);(139.794175,0.00012425);(143.05699,0.00014852);(143.33185,0.00017257);(148.170918,0.00011938);(149.023213,0.01055377);(149.237969,0.0001565);(150.03103,0.08487801);(150.406483,0.00015823);(150.538935,0.00019851);(150.871371,0.00015414);(151.002459,1.0);(151.038917,0.25159891);(152.005407,0.03890561);(152.010397,0.05442321);(152.042184,0.01958144);(152.049177,0.00015383);(153.007029,0.00274055);(153.018733,0.01454779);(153.054464,0.00192154);(153.946271,0.0001515);(157.291369,0.00012373);(157.308565,0.00012801);(160.516299,0.00011709);(160.93316,0.00011371);(161.023529,0.00053021);(161.4594,0.00012422);(161.498867,0.00013325);(163.818982,0.00012078);(169.013152,0.00572809);(171.493516,0.00011846);(172.788233,0.00013428);(173.955055,0.00017315);(174.030692,0.00013697);(175.039023,0.0249729);(176.010482,0.01278204);(176.042582,0.00073166);(176.915616,0.00012535);(177.018385,0.05014796);(178.02164,0.0023126);(178.997532,0.16744512);(179.757868,0.00017714);(180.005783,0.09114741);(181.013378,0.01264704);(181.984175,0.00011701);(183.697691,0.00016737);(184.570737,0.00012875);(185.060841,0.00013173);(186.18483,0.00016224);(188.140583,0.00013828);(189.05484,0.00189277);(191.033819,0.00042604);(193.049875,0.00436897);(193.850412,0.00019172);(197.059734,0.00072037);(198.031177,0.00030612);(199.03938,0.01991837);(199.090216,0.00013556);(200.043138,0.00041577);(201.01845,0.00195729);(202.290893,0.00018935);(209.745087,0.0001308);(211.276286,0.00014589);(211.517525,0.00017633);(213.055082,0.00292909);(213.532471,0.00619714);(213.539115,0.00674091);(213.546013,0.00568101);(213.555907,0.00396017);(215.034266,0.00321493);(215.070633,0.00050953);(216.041999,0.0014348);(217.050026,0.02263101);(217.303476,0.00013889);(218.053449,0.00076501);(219.028949,0.0032065);(220.340754,0.00015914);(222.310163,0.00017399);(223.693488,0.00017579);(225.508751,0.00017542);(225.837932,0.00017239);(226.375792,0.00015915);(231.065833,0.00195137);(236.436887,0.00012316);(238.337448,0.0001482);(240.042654,0.00070027);(241.050173,0.02899078);(242.053973,0.00227483);(243.029412,0.00325319);(246.947854,0.00017936);(252.889741,0.00014612);(255.013399,0.00012849);(255.029269,0.00057042);(256.140983,0.0001898);(257.045226,0.01647836);(258.051092,0.00268718);(259.060937,0.02210044);(260.064808,0.00190457);(263.411854,0.0001257);(267.029594,0.00266996);(275.05607,0.02504365);(276.059176,0.00196782);(281.019511,0.00017134);(284.032017,0.00152124);(285.0402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LC-MS/MSLC-ESI-QFTNegativehighView 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LC-MS/MSLC-ESI-QFTNegativehighView 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LC-MS/MSLC-ESI-QFTPositivemediumView Spectrum(50.218452,0.00054084);(51.338869,0.00056491);(51.455318,0.00048038);(51.499885,0.00041785);(52.031304,0.00061402);(52.943271,0.00067014);(53.002584,0.00275341);(54.528928,0.00061662);(54.936602,0.000481);(55.018217,0.00041211);(55.27312,0.00053515);(55.840962,0.00059645);(56.713032,0.00055073);(57.033798,0.06852472);(57.440201,0.00064333);(57.480311,0.00054689);(58.037188,0.00051964);(58.284637,0.00050056);(58.791237,0.00044829);(59.049429,0.00247162);(59.151956,0.00069449);(60.424966,0.00050436);(60.695641,0.00057397);(61.028647,0.0076807);(61.324801,0.00057207);(61.432945,0.00040253);(61.514335,0.00066586);(61.611248,0.00056048);(61.987261,0.00049331);(62.445453,0.000578);(63.658372,0.00055361);(65.086084,0.00054443);(65.383403,0.00056913);(66.104334,0.00044309);(66.271218,0.00045415);(66.40169,0.00050803);(67.006309,0.00042058);(67.009796,0.00049485);(68.30864,0.00050585);(68.444337,0.00052324);(68.544463,0.00050636);(68.997644,0.00097435);(69.033612,1.0);(69.63259,0.0005658);(70.036966,0.03768098);(70.562233,0.00088208);(71.049234,0.61306872);(71.089857,0.00044058);(71.396777,0.00052253);(72.052597,0.02268697);(72.258798,0.00048401);(72.314162,0.00058367);(72.592987,0.00041567);(73.028475,0.00309788);(74.979806,0.00061984);(75.044074,0.01201309);(76.569788,0.00053075);(76.755619,0.0005754);(79.327672,0.00046614);(80.413559,0.00051155);(80.628067,0.00052066);(80.823138,0.0005618);(81.033631,0.00052885);(83.049189,0.01182275);(83.363967,0.00048417);(83.592473,0.00053225);(85.028462,0.60466088);(85.59188,0.00069524);(86.031822,0.02120864);(87.044166,0.02221121);(89.909223,0.00071314);(90.092796,0.00058399);(90.980961,0.00058044);(91.921314,0.00043281);(95.049106,0.00546946);(96.626912,0.00053276);(99.044152,0.02214355);(99.744326,0.00050925);(100.398035,0.00044361);(100.485573,0.0005423);(101.201041,0.00053839);(102.617878,0.00049101);(104.79959,0.00051046);(106.367532,0.00057596);(107.049144,0.00349095);(107.139271,0.00050057);(107.364751,0.00056629);(108.490437,0.00041048);(109.028535,0.00346063);(110.875398,0.00057068);(111.007545,0.00105515);(111.044167,0.07052605);(112.047893,0.00094041);(113.308734,0.00066739);(114.026377,0.0004367);(116.411913,0.00047846);(121.135246,0.00056273);(121.191557,0.00058901);(123.04414,0.81770546);(123.993481,0.00053865);(124.039607,0.00132727);(124.047334,0.05259136);(124.686473,0.00056742);(125.059834,0.0064658);(127.038927,0.0042316);(127.129682,0.00054852);(129.054702,0.07261489);(129.434758,0.00041194);(130.058242,0.0006183);(131.490852,0.00054025);(133.028466,0.00192333);(135.044097,0.11192463);(136.04743,0.00351679);(137.023366,0.02294922);(137.067512,0.00046158);(137.735045,0.00044825);(137.829819,0.00049102);(139.039022,0.07325393);(143.129199,0.00051089);(144.191923,0.00054455);(145.263444,0.00050488);(146.068876,0.00043117);(146.206085,0.00057604);(147.04429,0.00047785);(149.023438,0.05834073);(149.059735,0.00739071);(149.90763,0.00057506);(151.039027,0.08608514);(151.677415,0.00056168);(152.042196,0.00052816);(153.018323,0.20772833);(153.054716,0.01986065);(153.12455,0.00053944);(154.021741,0.00864654);(156.684318,0.00060404);(157.508993,0.00042694);(158.622865,0.00042801);(159.589351,0.0006036);(159.594498,0.00049563);(161.023277,0.05769593);(162.522734,0.0005703);(163.038965,0.02229808);(165.018275,0.30997369);(165.054214,0.00154552);(165.345583,0.0004594);(166.021763,0.0225227);(167.033977,0.01963414);(169.049598,0.02585932);(169.305966,0.0006432);(170.737749,0.00059793);(172.60341,0.00050404);(173.023435,0.08059983);(173.0758,0.0004311);(174.02686,0.00252335);(174.223058,0.00048493);(174.49857,0.00054679);(175.039137,0.01071069);(177.018254,0.10179285);(177.054761,0.03854085);(178.021817,0.00490618);(178.705844,0.00048413);(179.033928,0.08729499);(180.037169,0.00112028);(180.940506,0.00043076);(181.371219,0.00042175);(181.452295,0.00060292);(183.028889,0.08009733);(184.032587,0.00116205);(187.039053,0.00685512);(188.170334,0.00057533);(189.01862,0.00353539);(189.054686,0.00911682);(191.033914,0.13692793);(191.070346,0.00447482);(191.639285,0.00051442);(192.03734,0.0076853);(192.053117,0.00057037);(193.013298,0.01410064);(193.04969,0.0484689);(194.053868,0.00076463);(195.028921,0.62121554);(195.039268,0.00899094);(195.06507,0.00072765);(196.032296,0.05922402);(196.303529,0.00055375);(197.045036,0.00158641);(199.039284,0.00130615);(199.482554,0.00050353);(199.547666,0.00045577);(201.055056,0.00110624);(201.0911,0.00052694);(201.683557,0.00046452);(203.034029,0.14716807);(204.037274,0.01036769);(204.550635,0.00048532);(205.013321,0.00263371);(205.049872,0.00792638);(207.028892,0.03016351);(207.065036,0.00064235);(209.044535,0.02781955);(211.023665,0.00654963);(213.039436,0.00977237);(213.054837,0.00850103);(213.510711,0.02337516);(213.523873,0.02168672);(215.033977,0.08601255);(216.037833,0.00250512);(216.616208,0.00055318);(217.049762,0.05746161);(218.053579,0.00139834);(218.604971,0.00067543);(219.028974,0.25689229);(219.040745,0.00284691);(219.065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LC-MS/MSLC-ESI-QFTPositivehighView Spectrum(51.472558,0.0011154);(51.748592,0.00135554);(52.800974,0.00137331);(53.002546,0.00147249);(53.103038,0.00106717);(53.234131,0.00128936);(54.286968,0.00129381);(55.018175,0.00154602);(55.076154,0.00195455);(56.32752,0.00106314);(57.033798,0.08182252);(57.149438,0.00151004);(57.315462,0.00117945);(57.349544,0.00103927);(57.436471,0.00124074);(58.075472,0.00109608);(58.76177,0.00122089);(58.781638,0.00109312);(59.049417,0.00223103);(59.192239,0.00116819);(59.279594,0.00129269);(59.887804,0.00123908);(61.028612,0.00714683);(62.010784,0.00150656);(63.078512,0.00086229);(66.572626,0.00139874);(68.082615,0.00114367);(68.380409,0.00128855);(68.419797,0.001022);(68.588074,0.00108078);(68.997373,0.00204153);(69.03361,0.74902331);(69.260366,0.00130185);(69.726304,0.00095969);(69.788406,0.00137103);(69.796928,0.00102914);(69.84433,0.00117353);(70.036946,0.01674384);(70.856782,0.00132455);(71.049226,0.47603635);(72.052527,0.00567351);(72.200656,0.00100636);(72.816987,0.00137495);(73.187483,0.00102635);(74.452486,0.00126472);(75.04409,0.00542245);(75.825907,0.00130506);(76.819867,0.00143678);(77.093853,0.0014214);(78.640284,0.00116125);(79.779318,0.00105305);(81.033411,0.00088228);(82.863875,0.00125967);(83.015101,0.00134157);(83.049208,0.01046976);(84.525439,0.00104449);(85.028446,0.48082312);(85.179156,0.00137808);(85.548,0.00107554);(86.031887,0.00663488);(86.068035,0.00123989);(87.04412,0.00882749);(87.962751,0.00118519);(88.395269,0.00104849);(90.86714,0.00106323);(93.053062,0.00182032);(95.049189,0.02018713);(96.093427,0.00150874);(97.311698,0.00114505);(97.797418,0.0011303);(97.945822,0.00121377);(98.122822,0.00103434);(98.125477,0.00101665);(99.04404,0.00697468);(99.430431,0.00185981);(99.446167,0.00098266);(100.552102,0.00101361);(100.676048,0.00140996);(100.68259,0.00146258);(100.731783,0.00104549);(102.265423,0.0009187);(102.763694,0.00108479);(104.010463,0.00093349);(104.93812,0.0012236);(106.414191,0.00109569);(107.049194,0.02700515);(108.196099,0.00120822);(109.028349,0.01359108);(109.278214,0.00132337);(111.007552,0.00276208);(111.044098,0.06912072);(113.067618,0.00106384);(114.733152,0.00137999);(115.601741,0.00083515);(115.891888,0.00107318);(115.970497,0.00148988);(116.585609,0.00118607);(118.875074,0.0015446);(120.142361,0.00121041);(121.028555,0.00132069);(121.035424,0.00129371);(121.064666,0.00385178);(123.044122,1.0);(123.836371,0.00112163);(124.047497,0.06013011);(125.009031,0.00148042);(125.059763,0.01089774);(125.778332,0.00135281);(126.138302,0.00150507);(126.366466,0.00133897);(127.038915,0.00250441);(127.061879,0.00120912);(128.021592,0.00123487);(129.054493,0.0055588);(129.626362,0.0010116);(131.050048,0.00105418);(131.153315,0.00121705);(132.020418,0.00103877);(133.028467,0.00975082);(135.044103,0.21225738);(135.675822,0.00122663);(136.047388,0.00396532);(137.023447,0.03873575);(137.059813,0.00109082);(137.962919,0.00092443);(139.038936,0.06887059);(139.292778,0.00138501);(139.70049,0.00143732);(140.882026,0.00103734);(141.948647,0.00148511);(144.48767,0.0014569);(144.620783,0.00141069);(144.998014,0.00122533);(147.044258,0.00418817);(149.023417,0.10094136);(149.059916,0.0080509);(151.039048,0.09747193);(153.018366,0.16756762);(153.054752,0.0049523);(154.021949,0.00408184);(154.142348,0.00121852);(155.883186,0.00111791);(157.264256,0.00096701);(159.043757,0.0021568);(159.402024,0.00158606);(161.023338,0.06970242);(161.059608,0.00295848);(163.038935,0.05060496);(163.52408,0.0012448);(165.01833,0.38625641);(165.025506,0.00438457);(166.021696,0.01956109);(167.033847,0.01714117);(169.049523,0.0083013);(169.165995,0.00119578);(171.028844,0.00431982);(171.04368,0.00128623);(173.023433,0.1399507);(174.026717,0.0040901);(174.317129,0.00112154);(174.60563,0.00100164);(175.039271,0.02194806);(177.018218,0.08220805);(177.054715,0.04220597);(179.034037,0.05709075);(181.065236,0.0016278);(183.029007,0.10271035);(183.444976,0.00138491);(184.031909,0.00339521);(185.059485,0.00289766);(187.038995,0.02284966);(189.01834,0.00261107);(189.054659,0.01437658);(191.033874,0.19279222);(192.037523,0.00785627);(192.094925,0.00126168);(192.244839,0.00119163);(193.013005,0.0035061);(193.049634,0.02296243);(194.048862,0.00115574);(195.028902,0.46627614);(195.529217,0.00111811);(196.032386,0.03320246);(197.058858,0.00152504);(199.038165,0.00279362);(199.075912,0.00153183);(201.055073,0.00489431);(203.033958,0.19649411);(204.037546,0.0055636);(204.763124,0.00136449);(205.013567,0.00145361);(205.049629,0.01148571);(205.608364,0.00105306);(207.028799,0.01725549);(209.044671,0.01122348);(209.059795,0.00249991);(211.023991,0.00231009);(213.039184,0.00123317);(213.054867,0.01828452);(213.512163,0.06506949);(215.034078,0.06778698);(215.500839,0.00114957);(216.038113,0.00122762);(217.04969,0.09456959);(218.052971,0.00325453);(219.028855,0.13158013);(219.065302,0.04552073);(220.031877,0.00452401);(221.044676,0.0408987);(223.189349,0.00116486);(225.735291,0.00093984);(227.070394,0.0134261);(229.049655,0.02292335);(231.06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LC-MS/MSLC-ESI-QFTPositivehighView Spectrum(50.100204,0.00125717);(50.587705,0.00087706);(50.935125,0.00087413);(51.023298,0.00234279);(51.362282,0.00092445);(51.531869,0.00134479);(51.620518,0.00127852);(52.373245,0.00087814);(52.408841,0.00103589);(53.002628,0.00234585);(53.038908,0.02073608);(54.066181,0.00114881);(54.623576,0.00151995);(55.018183,0.06089597);(55.054485,0.00726723);(55.163806,0.00090088);(55.207218,0.00103545);(55.47662,0.00124723);(56.871112,0.00139114);(56.972007,0.00137205);(57.033785,0.13800775);(57.091967,0.00094855);(58.113733,0.0012712);(59.049421,0.0044313);(61.028681,0.00898627);(61.957384,0.00113174);(62.451625,0.00107693);(63.648509,0.00133216);(64.651607,0.0010657);(64.84311,0.00128032);(65.038725,0.01742471);(65.232697,0.0011629);(65.427091,0.00100886);(66.830589,0.00110484);(66.924228,0.0011253);(67.017908,0.00263265);(67.054376,0.02640108);(67.063804,0.00109348);(67.996582,0.00102482);(68.997196,0.09211585);(69.033621,0.43572862);(70.036945,0.00510176);(70.591143,0.00126435);(71.012917,0.00332617);(71.049237,0.26731429);(71.544098,0.00110273);(71.948421,0.00122099);(72.052493,0.00538102);(73.028269,0.00117753);(73.459125,0.00125484);(73.808209,0.00118068);(73.882426,0.00097113);(74.043735,0.00145542);(74.592676,0.0011421);(75.044183,0.00145499);(77.038623,0.01339823);(77.349871,0.00086619);(78.964681,0.00085194);(79.054282,0.03995246);(80.666115,0.00120327);(81.008114,0.00107881);(81.033513,0.0535616);(81.070278,0.00118306);(81.337028,0.00096224);(83.012744,0.00298054);(83.049124,0.02437098);(85.028482,0.34417727);(85.031315,0.00160307);(85.12325,0.00123306);(86.031927,0.00246808);(87.489213,0.00132949);(88.485251,0.00085464);(88.66641,0.00075612);(88.99983,0.00132193);(89.038462,0.00359981);(91.054249,0.0154607);(91.61642,0.00112521);(91.931673,0.00134877);(92.052495,0.00110121);(93.033514,0.01682095);(94.422333,0.00090966);(94.798211,0.00128635);(95.049213,0.11002479);(95.714306,0.00129981);(95.894524,0.00082672);(97.028459,0.01705208);(98.393843,0.00087839);(99.008178,0.00098481);(99.020164,0.00109301);(99.044111,0.00429762);(99.231752,0.00085663);(99.527458,0.00078281);(99.742734,0.0007548);(100.009602,0.00116448);(102.003277,0.0009495);(102.179216,0.00103218);(103.054207,0.00559548);(103.642748,0.00097093);(104.474798,0.0014321);(105.033542,0.05038132);(105.044971,0.0022094);(105.070033,0.00895564);(105.66605,0.00126844);(105.850785,0.00129227);(107.012793,0.00377557);(107.049216,0.10484601);(107.185326,0.00129568);(109.028457,0.03975993);(109.064835,0.00091283);(110.389966,0.00097664);(110.850381,0.00123533);(111.007764,0.00741923);(111.04406,0.05227174);(111.762886,0.00151342);(112.624726,0.00089003);(112.631582,0.00117944);(115.054509,0.00349604);(116.831968,0.00129145);(117.033935,0.00232073);(117.069665,0.00181319);(117.285612,0.00124245);(117.445966,0.00124681);(118.61788,0.0011105);(119.04911,0.00577903);(119.071723,0.00118906);(121.024054,0.00099476);(121.028468,0.07235407);(121.064775,0.00571572);(121.503582,0.00112583);(123.007647,0.00099299);(123.044126,1.0);(124.047364,0.0591422);(125.001843,0.00097246);(125.023288,0.01809932);(125.059752,0.01586501);(127.03892,0.00363873);(127.855199,0.00147435);(128.95111,0.0014381);(129.056048,0.00174921);(129.069913,0.00612342);(130.894616,0.00118996);(131.049054,0.02095365);(133.028407,0.04339148);(133.064904,0.00145861);(134.011232,0.00142706);(134.821584,0.00097562);(135.044107,0.26082012);(136.010249,0.00149121);(136.047233,0.01033526);(136.095071,0.00125594);(136.101477,0.00106963);(137.02342,0.08787093);(137.059644,0.00122783);(139.019179,0.00095104);(139.038987,0.05049262);(139.329355,0.00149324);(139.819549,0.00108468);(140.431072,0.00112501);(140.797884,0.00107096);(141.018272,0.01896928);(141.070655,0.00139319);(143.049076,0.00104051);(145.028431,0.02826873);(145.064765,0.00348181);(146.348452,0.00137818);(147.037031,0.0010091);(147.044047,0.05417786);(149.023365,0.09364844);(149.059774,0.00651579);(149.374787,0.00123785);(150.02794,0.00161951);(151.038943,0.03651359);(151.164914,0.00102955);(151.581889,0.00127938);(152.756126,0.0010898);(153.018301,0.10210233);(153.054361,0.00094574);(153.069853,0.03259476);(153.930846,0.0013262);(155.264952,0.00133203);(156.139953,0.00105196);(156.153858,0.00093977);(157.064742,0.01622881);(157.129027,0.00108855);(159.04402,0.01071754);(161.023279,0.03976856);(161.059625,0.02613864);(163.038928,0.11150075);(164.04225,0.002852);(165.018289,0.34700167);(165.02581,0.00191234);(165.045438,0.00138928);(165.069875,0.00160055);(166.021915,0.01120204);(167.034196,0.00947158);(167.729425,0.00135325);(169.06482,0.01108258);(169.328151,0.00101958);(171.029143,0.00238211);(171.043886,0.01329917);(171.080753,0.00141274);(173.023341,0.102464);(173.059855,0.00911486);(174.026562,0.00122858);(175.038991,0.05895963);(175.075038,0.0017947);(176.316244,0.00143367);(177.018288,0.0501186);(177.054591,0.0110387);(179.033716,0.03286394);(181.064821,0.09894051);(181.182449,0.00125961);(183.028852,0.09316617);(183.044161,0.00155427);(184.033086,0.00241604);(184.807801,0.00165921);(185.059912,0.02224552);(186.031191,0.00253821);(187.039098,0.02572366);(187.0756,0.00119029);(189.01842,0.00414589);(189.054613,0.02681743);(189.660856,0.00116553);(191.033933,0.08628661);(191.069692,0.0013598);(193.077372,0.00135602);(193.671028,0.00143885);(194.842608,0.00128054);(195.02888,0.09594095);(195.080479,0.00233217);(196.032123,0.00130339);(196.986801,0.0014385);(197.007405,0.00139273);(197.059789,0.01589217);(198.202535,0.00098112);(199.038983,0.00270721);(199.075361,0.03659639);(201.054647,0.01448752);(201.343304,0.00152677);(203.033959,0.10022737);(204.655182,0.00104205);(205.013578,0.00308419);(205.049965,0.00081094);(206.64374,0.0013267);(207.014462,0.00083893);(209.059799,0.04954421);(211.074773,0.00187366);(212.973492,0.00072112);(213.054793,0.03274376);(215.033949,0.00344769);(215.069847,0.00111714);(216.900418,0.00140004);(217.04977,0.02688442);(219.028954,0.00202741);(219.790133,0.01400934);(221.126977,0.00096619);(223.074848,0.00479645);(225.055129,0.00439392);(226.062318,0.0033716);(227.070209,0.02570861);(229.04988,0.01028336);(231.065397,0.01798478);(231.080715,0.00105958);(236.824746,0.0014731);(237.054687,0.04567464);(238.058003,0.00173042);(241.005628,0.00129431);(241.049383,0.00549463);(241.083819,0.00128711);(243.064467,0.00636795);(245.044611,0.00452383);(245.861483,0.00159389);(251.070761,0.00126105);(255.065032,0.08437561);(256.068988,0.00469524);(257.043745,0.00281454);(258.051971,0.01702414);(265.696768,0.00091174);(267.017562,0.00135296);(267.064763,0.00134392);(268.07322,0.00193576);(269.080305,0.00539989);(270.999781,0.00098645);(271.059815,0.02536622);(273.075955,0.01834777);(283.059831,0.0029551);(285.039039,0.00149237);(291.163843,0.00154939);(299.054791,0.0009616);(303.487648,0.00113858);(304.554846,0.00084446);(306.899301,0.00137323);(311.712692,0.00120547);(315.006651,0.00128783);(316.779381,0.00122573);(318.730708,0.0015456);(340.778261,0.00126976);(356.294617,0.00131105);(382.665815,0.00131283);(387.226796,0.00095702);(389.58867,0.00131094);(391.243092,0.00131192);(397.009678,0.00110633);(413.619561,0.00096425);(422.048754,0.00164239);(423.737222,0.00137867);(427.063394,0.00105063);(428.017971,0.00098474);(429.667916,0.00141142);(430.32311,0.00139272)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(27.0234751,0.9851854435);(87.04460446,0.8473246999);(109.0289544,1.211769496);(111.0446045,1.096912702);(117.0551691,0.397096185);(123.0446045,0.3371433707);(129.0551691,0.3194688143);(137.023869,1.125270623);(139.0395191,1.322414036);(145.0500838,0.3496477164);(147.0657338,3.337949034);(153.0187836,4.20387065);(165.0762985,0.7073423269);(269.0449984,0.6744569463);(273.039913,0.3584967616);(275.0555631,0.9476972993);(287.0555631,10.97605741);(289.0712131,1.326752932);(303.0504777,0.5898797437);(305.0661278,32.85176366);(309.0974279,0.4495759958);(311.1130779,0.4495759958);(315.1079926,0.8838222443);(333.0610424,0.2926562836);(391.0665217,0.3071713362);(393.0821717,0.3508748683);(415.1029072,0.5179419737);(433.1134719,10.8237529);(433.1134719,1.689866019);(433.1134719,0.4363141166);(451.1240366,19.83194841)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(109.0289544,1.889766876);(111.0446045,2.344325264);(119.0708192,0.4229144583);(123.0446045,3.41264729);(129.0551691,1.806414557);(137.023869,4.466377653);(139.0395191,4.504914204);(147.0657338,4.941816383);(149.023869,0.8178940447);(151.0395191,0.7736713241);(153.0187836,8.608188059);(153.0551691,0.9220304625);(167.0344337,1.042009259);(179.0344337,0.4091927263);(183.0293483,1.037199414);(195.0293483,0.5648698678);(197.0449984,0.4284505144);(247.0606485,0.5411184484);(261.039913,0.4094810928);(269.0449984,0.5006701345);(273.039913,2.538990133);(275.0555631,9.309617177);(287.0555631,11.56699067);(289.0712131,0.8820094173);(303.0504777,1.175633199);(305.0661278,29.16261072);(329.0872571,0.4213885357);(345.0610424,0.5027610912);(421.1134719,0.7644745224);(433.1134719,1.958391238);(451.1240366,1.873181264)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(57.03403978,1.185064843);(69.03403978,1.9418773);(81.03403978,1.911769956);(85.0289544,2.287704993);(87.04460446,2.299785605);(89.06025453,1.22504336);(109.0289544,5.229090213);(111.0446045,4.283353855);(123.0446045,8.068468912);(127.0395191,2.999462583);(129.0551691,1.817716987);(131.0708192,2.454645227);(133.0289544,1.663772902);(135.0446045,2.16568899);(137.023869,11.72027614);(139.0395191,4.757948212);(147.0657338,1.855363829);(151.0395191,1.61971055);(153.0187836,10.76733448);(155.0344337,1.543620633);(167.0344337,1.372816162);(195.0293483,1.496252197);(197.0449984,1.31267352);(247.0606485,2.728649964);(273.039913,1.067042171);(275.0555631,2.441495758);(287.0555631,9.074829917);(305.0661278,4.78396795);(309.0974279,1.228955785);(311.1130779,1.228955785);(433.1134719,1.466661218)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(56.99765427,1.184481201);(57.03403978,1.531530197);(59.01330434,0.5814590234);(73.0289544,2.483207037);(87.00821896,1.102407941);(87.04460446,2.588059755);(89.02386902,0.8100774187);(103.0395191,0.5361546353);(109.0289544,2.638628068);(117.0551691,1.447548536);(125.023869,0.7192551465);(133.0500838,0.9114542626);(135.008219,0.9760774887);(137.023869,0.5683846021);(145.0500838,2.170083932);(149.023869,1.054532723);(151.0031336,1.942392151);(163.0606485,3.929939983);(273.039913,0.5323239498);(285.039913,3.710790853);(297.0974279,1.136556297);(303.0504777,20.78926647);(313.0923425,1.774037772);(331.0453923,0.5157310293);(345.0610424,1.663044778);(361.055957,1.886097091);(363.0716071,1.011916798);(375.0716071,0.7186219953);(391.0665217,0.6856394022);(431.0978218,4.740188509);(449.1083865,33.66011096)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(43.01838972,1.296101561);(57.03403978,0.6610350744);(59.01330434,1.747507537);(87.00821896,1.417011117);(87.04460446,0.691050692);(89.02386902,2.889510041);(109.0289544,3.002034253);(125.023869,2.685126224);(135.008219,0.6903097451);(137.023869,3.001543675);(145.0500838,7.416862749);(149.023869,0.7327833896);(151.0031336,5.902322109);(151.0395191,1.598662991);(163.0606485,7.029320809);(177.0187836,1.499432683);(193.0136983,1.170989729);(245.0449984,0.8387436267);(261.039913,2.281983591);(285.039913,8.379353221);(287.0555631,1.304314254);(297.0974279,1.268889688);(301.0348276,0.8152640477);(303.0504777,28.474742);(311.0766924,0.937731294);(315.0504777,1.396259249);(345.0610424,1.19619585);(375.0716071,0.7186247577);(431.0978218,2.992407839);(431.0978218,1.403125496);(449.1083865,4.560760707)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00273965,1.480572238);(43.01838972,3.627133484);(55.01838972,1.808512185);(56.99765427,1.60661278);(57.03403978,3.314338773);(59.01330434,4.542856134);(71.01330434,0.9692338094);(73.0289544,4.135116283);(103.0395191,0.8869248837);(109.0289544,8.140629159);(111.0446045,2.856925806);(121.0289544,1.10275644);(125.023869,7.115235091);(135.008219,5.092021322);(137.023869,2.758743689);(139.0395191,2.09083336);(145.0500838,4.054607604);(147.0293483,1.369674994);(151.0031336,3.859149344);(151.0395191,2.945369243);(163.0606485,3.508708286);(165.0187836,2.029164102);(193.0136983,5.305323344);(193.0500838,2.21451594);(195.0293483,1.349671784);(245.0449984,1.303322817);(261.039913,1.867294652);(271.0242629,2.016852918);(273.039913,0.9820202667);(285.039913,4.221823903);(303.0504777,11.44405536)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(449.10893,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(107.01384,18.0);(151.00367,84.0);(449.10893,100.0)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(107.01384,41.0);(151.00367,16.0);(297.09797,100.0);(337.09288,20.0)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(451.12348,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(147.04405,52.0);(153.01823,100.0);(451.12348,75.0)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(147.04405,12.0);(153.01823,100.0);(299.11252,27.0)

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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