precursor

Showing entry for Cirsimaritin

Identification

PhytoHub ID
PHUB000879
Name
Cirsimaritin
Systematic Name
Not Available
Synonyms
  • 5,4'-Dihydroxy-6,7-dimethoxyflavone
  • 6,7-Dimethylscutellarein
  • Skrofullein
CAS Number
Not Available
Average Mass
314.293
Monoisotopic Mass
314.079038171
Chemical Formula
C17H14O6
IUPAC Name
5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4H-chromen-4-one
InChI Key
ZIIAJIWLQUVGHB-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3
SMILES
COC1=C(OC)C(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.18e-02 g/l
LogS (ALOGPS)
-3.88
LogP (ALOGPS)
3.21
Hydrogen Acceptors
6
Hydrogen Donors
2
Rotatable Bond Count
3
Polar Surface Area
85.22000000000001
Refractivity
83.85940000000001
Polarizability
31.905932301931465
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.565848756599379
pKa (strongest acidic)
7.871312358806117
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
Flavones

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
O-methylated flavonoids
Direct Parent Name
7-O-methylated flavonoids
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "6-O-methylated flavonoids", "Alkyl aryl ethers", "Anisoles", "Benzene and substituted derivatives", "Chromones", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Pyranones and derivatives", "Vinylogous acids"]
External Descriptor Annotations
["Flavones and Flavonols", "dihydroxyflavone", "dimethoxyflavone"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "6-methoxyflavonoid-skeleton", "7-methoxyflavonoid-skeleton", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Ether", "Flavone", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Pyran", "Pyranone", "Vinylogous acid"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(94.04131312,1.969503549);(105.0334885,1.692761334);(117.0334885,1.578784324);(118.0413131,3.022428963);(119.0491377,3.72803904);(144.020578,1.696956556);(145.0284026,1.64619826);(146.0362272,1.905509601);(147.0440518,1.779926963);(152.0467905,2.69981128);(168.0417046,1.937601163);(178.0260554,3.1351676);(179.03388,1.965378376);(194.0573538,3.71435962);(195.0651784,2.038023731);(196.0366187,1.607786764);(200.0467905,1.525397556);(242.0573538,2.115748603);(272.0679171,2.277303186);(282.0522679,3.927508761);(283.0600925,4.640023591);(284.0679171,6.772140792);(285.0757417,4.749015061);(286.0835663,9.86141567);(287.0869641,1.805403319);(296.0679171,3.646938525);(297.0757417,3.454622605);(298.047182,3.653837076);(299.0550066,6.617050797);(313.0706558,1.844097953);(314.0784804,6.99125938)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(94.04131312,1.209704094);(105.0334885,1.039724106);(117.0334885,0.9837142206);(118.0413131,2.308736472);(119.0491377,2.470547585);(145.0284026,0.879175659);(152.0467905,1.658272087);(178.0260554,2.101957225);(179.03388,1.280957842);(194.0573538,1.935542471);(196.0366187,0.7976806595);(200.0467905,1.690607337);(228.0417046,0.8198231767);(240.0417046,0.7984287245);(242.0573538,1.148657228);(271.0600925,0.8310217201);(272.0679171,1.510412737);(273.0757417,1.052875155);(282.0522679,1.71465125);(283.0600925,2.437652865);(284.0679171,3.07100906);(285.0757417,2.489156655);(286.0835663,5.457745405);(287.0869641,0.9991903798);(296.0679171,2.046406067);(297.0757417,2.059379368);(298.047182,2.244251692);(299.0550066,4.107137454);(313.0706558,1.132677748);(314.0784804,4.467908702);(315.0818773,0.8696619839)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(57.03348852,0.9966131898);(73.04679982,6.455258516);(117.0334885,1.023184783);(118.0413131,1.736686012);(119.0491377,2.553608231);(121.0647869,0.8519317205);(135.0440518,0.842598859);(145.0284026,0.9636757668);(147.0440518,1.385372737);(209.0628405,1.116625166);(225.0577546,0.9492130333);(242.0573538,1.125255481);(243.0651784,2.095461192);(300.0812284,0.87984286);(301.089053,1.153541413);(313.0706558,1.411554852);(314.0784804,2.237085352);(315.086305,1.030236541);(341.0839671,0.8826570079);(343.0996163,2.781091937);(354.0917917,1.024459888);(355.0996163,1.254032101);(356.1074409,1.730231122);(357.1152655,1.315004629);(358.1230901,2.233017977);(368.1074409,1.176600194);(369.1152655,1.39068324);(370.0867058,1.587699152);(371.0945304,5.241667);(372.0972096,1.406960651);(386.1180042,1.494230103)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(57.03348852,0.7862696611);(71.03115062,0.6927633767);(73.04679982,6.630355158);(152.0467905,0.8068606413);(153.0546151,0.9156290078);(168.0417046,0.7817813844);(169.0495292,0.974017595);(175.0573631,1.286522209);(178.0260554,1.226487948);(179.03388,1.108403068);(190.0808369,0.7034592348);(191.0886615,1.065291944);(195.0287941,0.6909957692);(197.0444433,1.147434065);(218.075751,0.7876637007);(283.0600925,0.9165764155);(285.0757417,2.252539923);(313.0706558,2.195831367);(314.0784804,2.297453459);(315.086305,1.05803764);(343.0996163,1.716162449);(354.0917917,0.726849165);(355.0996163,0.9309461802);(356.1074409,1.301309125);(358.1230901,2.21250616);(368.1074409,1.137804262);(369.1152655,1.134918353);(370.0867058,1.575470162);(371.0945304,5.905392735);(372.0972096,1.585116949);(386.1180042,1.56654991)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(55.01783932,0.8024955068);(57.03348852,1.608323276);(73.04679982,5.043224123);(75.02606472,0.8388472504);(175.0573631,1.381620367);(191.0886615,1.778673917);(217.0679264,0.9231995);(219.0835756,1.431713437);(224.0863143,0.9951900465);(225.0941389,0.9097241609);(240.0812284,1.011488706);(241.089053,1.181991539);(269.0839671,0.9814231549);(315.1047022,1.091892105);(357.0972784,0.9193546764);(357.1152655,1.567302267);(371.0945304,2.124022143);(385.1101796,2.975533616);(386.1128897,0.832889085);(386.1180042,1.606192905);(387.1258288,1.433722593);(413.1234909,1.256253761);(415.1391401,2.549786045);(416.1414142,0.8727049243);(428.1469647,1.009775799);(430.1626139,1.072044337);(442.1262296,1.519302683);(443.1340542,6.302783612);(444.1363646,2.230143945);(445.1349375,0.8705743812);(458.157528,0.8592944457)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(55.05422362,0.9980539724);(57.03348852,1.311071861);(57.06987282,2.089503076);(59.03115062,0.8530957987);(75.02606472,1.209337439);(101.059701,1.907899385);(117.0334885,0.861709766);(118.0413131,0.8446185641);(119.0491377,2.362808317);(135.0440518,1.107223416);(145.0284026,1.014642338);(147.0440518,1.585292044);(209.0628405,1.350473955);(225.0577546,1.114600205);(243.0651784,2.032876831);(251.0734038,0.9339089365);(285.0577546,1.214236414);(313.0706558,0.8596882125);(314.0784804,1.887607161);(315.086305,1.015471848);(341.0839671,2.053274497);(343.0996163,2.839252314);(357.0788812,3.070260006);(370.0867058,1.316384092);(371.0945304,3.622279558);(372.0972096,0.9722870231);(372.102355,3.197643519);(373.1050362,0.8587865522);(373.1101796,2.180256792);(413.141478,3.530152098);(414.1442429,1.069284603)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(55.05422362,1.02776625);(57.03348852,0.9441745462);(57.06987282,2.151708023);(59.03115062,0.885052018);(75.02606472,1.150567982);(153.0546151,0.9715044174);(169.0495292,0.9702389388);(175.0573631,1.530880112);(177.036628,0.9034562041);(179.03388,0.931925887);(197.0444433,1.336113819);(201.036628,0.8420907612);(203.0522772,1.12917375);(285.0757417,1.614057545);(313.0706558,1.827216906);(314.0784804,1.943023551);(315.086305,1.045284081);(341.0839671,1.25149785);(343.0996163,2.582318739);(357.0788812,3.024845435);(358.0815268,0.7771571651);(370.0867058,1.355030509);(371.0945304,3.823583476);(372.0972096,1.026320729);(372.102355,3.293130655);(373.1050362,0.8844313959);(373.1101796,3.770550767);(374.1128628,1.013217101);(412.1336534,0.8404144273);(413.141478,3.417983);(414.1442429,1.035308534)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(55.01783932,0.8362518849);(57.03348852,1.41521779);(57.06987282,1.299212741);(75.02606472,0.9065989884);(175.0573631,1.173011173);(209.0628405,0.8465800236);(225.0577546,0.8085900169);(233.1356091,1.142069687);(261.1305232,1.084468706);(357.1516498,0.8255720735);(371.0945304,4.047474033);(372.0972096,1.086417107);(399.144226,0.9262658346);(399.1622131,0.8217137379);(427.1027558,1.926767079);(429.118405,6.788434213);(429.1727764,1.091814751);(430.1206777,2.323958007);(431.1191467,0.9109206178);(431.1340542,2.485850738);(432.1363305,0.8517540005);(455.1704385,1.265816439);(457.1860877,1.524513234);(471.1653526,2.077388317);(485.1810018,3.167206661);(486.1834118,1.229879074);(486.1888264,0.9221185353);(487.196651,1.581355847);(526.2201248,0.8912936012);(527.2279494,3.238822797);(528.2304427,1.369369527)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(52.032,3.94);(68.998,1.74);(80.0266,8.51);(91.0554,2.21);(107.0132,1.26);(108.0212,81.66);(118.0417,6.8);(119.0497,33.9);(121.0288,23.54);(124.0157,2.5);(134.0001,3.79);(136.0159,94.32);(137.0238,1.1);(139.003,2.2);(141.0702,2.0);(144.0569,1.03);(152.0111,7.35);(153.0681,2.28);(169.0647,11.13);(170.0726,11.36);(180.0567,2.02);(181.0644,4.51);(197.0597,10.33);(198.0671,3.55);(208.0521,2.51);(225.0546,2.09);(226.0627,26.8);(252.0418,1.91);(253.0496,2.57);(254.0577,100.0);(257.0445,6.6);(270.0526,4.95);(271.0603,13.55);(281.0446,1.89);(282.0524,12.39);(285.0387,1.0);(299.0551,8.33)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(255.0293,1.28);(269.0454,1.33);(283.0246,22.57);(297.0403,3.84);(298.048,36.52);(313.0717,100.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(108.0212,1.28);(136.0156,1.62);(254.0577,18.81);(282.0527,47.57);(299.0553,1.22);(300.0633,26.76);(315.0869,100.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(254.0577,1.67);(282.0527,3.18);(300.0631,2.51);(315.0872,100.0)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(117.0343,3.05);(135.0085,1.16);(151.0033,1.18);(163.0034,3.61);(164.9826,1.08);(183.044,1.04);(227.0345,1.82);(255.0297,6.58);(269.0449,5.04);(283.0247,100.0);(284.0286,2.02);(297.0401,15.12);(298.048,41.65);(313.0714,13.19)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(63.0248,5.86);(65.0038,22.62);(67.0195,2.82);(68.9981,1.1);(79.0191,2.43);(91.019,8.52);(92.998,2.91);(95.0138,3.33);(96.9943,2.3);(107.0137,5.23);(108.9913,1.06);(117.0345,100.0);(118.0364,1.02);(119.0484,3.16);(120.9926,1.83);(123.0079,2.6);(135.0085,33.14);(136.988,11.87);(141.0343,1.17);(143.0497,4.62);(149.0227,1.44);(151.0028,3.69);(155.051,1.71);(159.0448,9.12);(163.0036,53.52);(164.983,23.81);(165.9895,2.28);(167.0501,3.22);(169.0291,2.28);(171.0445,1.84);(177.0181,1.72);(178.9987,2.99);(182.0368,2.1);(183.0451,27.01);(185.0243,8.42);(187.0397,3.37);(195.0448,1.73);(199.0382,1.3);(210.0311,1.7);(211.0397,9.19);(227.0348,19.32);(239.0334,2.43);(255.0297,40.2);(267.0271,1.28);(269.0449,6.32);(283.0243,37.56);(295.0224,1.65);(297.0401,9.64)
LC-MS/MSLC-ESI-QFTNegativemediumView Spectrum(50.538768,0.00001852);(50.773675,0.00001997);(51.116577,0.00002537);(51.70712,0.00001919);(52.4297,0.00001965);(52.806218,0.0000208);(54.918818,0.0000196);(55.845864,0.00002028);(56.241748,0.00001906);(56.509285,0.00001878);(57.140652,0.00002001);(57.974351,0.00013328);(58.853821,0.00002063);(59.012478,0.02730328);(59.142101,0.00001936);(60.015869,0.00030448);(60.167634,0.00002764);(60.333632,0.00003294);(60.836262,0.00002523);(61.556194,0.00001878);(61.987004,0.00367577);(62.581736,0.00002514);(62.986427,0.00001863);(63.798325,0.00001934);(63.961093,0.03739072);(63.970719,0.00002673);(64.960562,0.00003741);(65.956917,0.00106456);(65.967225,0.00002021);(66.030331,0.00002083);(67.440469,0.00001878);(69.295397,0.00001953);(69.718944,0.00002055);(70.193964,0.00001886);(72.597612,0.00035888);(72.796203,0.00001858);(72.991829,0.00046745);(73.123787,0.00001886);(74.33648,0.000019);(74.952594,0.00002032);(75.801105,0.00002318);(76.884442,0.0000189);(78.917567,0.00072044);(78.97143,0.00002992);(78.984569,0.1515283);(78.997917,0.00008843);(79.956002,0.00371659);(79.983967,0.00070014);(79.987957,0.00103453);(80.314351,0.00001889);(80.658073,0.00001924);(80.915538,0.0007179);(80.96396,0.00023595);(80.980381,0.00667001);(80.988863,0.00017938);(81.034821,0.00001863);(83.048895,0.00007963);(83.691406,0.00001945);(83.705769,0.00002124);(84.311087,0.00001964);(84.665981,0.00002279);(84.704488,0.00002332);(87.613922,0.00002027);(87.923975,0.00146771);(88.567796,0.00002022);(89.212502,0.00001917);(90.932346,0.00002907);(90.947513,0.0001859);(91.020787,0.00074761);(92.795194,0.00001993);(93.000308,0.00009262);(93.033401,0.00013349);(93.971727,0.00165492);(94.614914,0.0000234);(94.961897,0.00007077);(94.974192,0.00006811);(94.97954,0.17970018);(95.410436,0.00002);(95.825965,0.00002534);(95.974889,0.00063491);(95.978973,0.00092806);(95.982853,0.0013844);(96.79047,0.00002218);(96.853651,0.00002025);(96.915266,0.00002274);(96.958766,0.00328536);(96.964439,0.00002029);(96.975308,0.00752872);(96.983673,0.00053134);(97.064761,0.000022);(97.273643,0.00001919);(98.954726,0.00003323);(99.924541,0.00083192);(100.014548,0.00002468);(100.766782,0.00001924);(100.932304,0.00022189);(100.952102,0.00004167);(101.004558,0.00421915);(101.923502,0.00021736);(102.931623,0.00006626);(102.947515,0.00379184);(102.983896,0.00310811);(103.915335,0.00003215);(103.918946,0.00868259);(104.409412,0.00001876);(104.919492,0.00003614);(104.926782,0.00509286);(105.934612,0.00048775);(106.127022,0.00002109);(106.927345,0.00001877);(106.942406,0.000112);(106.979787,0.00001859);(107.012698,0.00003174);(108.020553,0.00008043);(108.995331,0.00005861);(109.999824,0.0002273);(110.956719,0.00564661);(110.974411,0.00042272);(111.007579,0.00003415);(111.586209,0.00002226);(112.9526,0.0001867);(113.311342,0.00002143);(113.754167,0.00003886);(114.781066,0.00001872);(115.299068,0.00002292);(115.919478,0.00160216);(116.469184,0.00002081);(116.919526,0.00003271);(116.927276,0.00033772);(117.029299,0.00115767);(117.034429,0.00823993);(117.971,0.00068205);(118.037459,0.00015144);(118.990913,0.0000863);(119.049056,0.00117393);(119.103797,0.00001997);(119.373778,0.00002155);(119.805233,0.00002033);(119.950255,0.0001202);(119.979684,0.00002125);(120.950084,0.00026464);(120.958796,0.00002157);(120.976086,0.00032604);(120.991893,0.00017174);(121.028284,0.00031026);(121.911922,0.00003832);(121.990679,0.00056683);(122.463638,0.00002165);(122.7429,0.00001924);(123.007559,0.00058366);(123.945243,0.00130361);(123.959583,0.00001881);(124.015673,0.00002316);(124.404259,0.00002223);(125.023307,0.00017283);(125.096196,0.00002296);(126.657959,0.00002018);(127.001414,0.00001933);(127.347172,0.00002438);(128.179829,0.00002157);(128.963649,0.00004275);(128.978839,0.00001908);(129.419171,0.00001902);(130.942583,0.00109054);(130.959743,0.00016575);(130.978886,0.00002777);(131.745524,0.00002023);(134.311247,0.00002648);(135.007871,0.00024503);(136.015529,0.00126916);(136.898992,0.00130444);(136.987363,0.00026414);(137.961032,0.00034533);(137.994787,0.00129356);(138.827893,0.00002132);(139.002538,0.00002402);(139.111484,0.00001914);(141.26869,0.00002009);(142.114678,0.00001979);(142.943071,0.00166493);(142.962546,0.00002001);(143.020078,0.00002306);(143.505491,0.00001978);(144.958252,0.00457741);(145.028287,0.00001874);(145.335339,0.00002462);(145.966232,0.00017042);(146.087123,0.00002267);(146.937551,0.00324364);(146.973938,0.01295911);(147.945332,0.00034767);(147.975486,0.00004373);(148.919603,0.00004813);(148.953698,0.00017896);(149.008678,0.0001807);(149.096249,0.00003113);(149.588817,0.00002479);(149.906934,0.0003289);(149.943174,0.00147047);(149.994813,0.0059905);(150.132571,0.00001985);(150.9147,0.00596589);(150.996365,0.00007033);(151.00268,0.01056355);(151.886381,0.00008626);(152.005491,0.00007221);(152.011035,0.00030719);(152.893993,0.00225558);(152.910473,0.00002802);(153.018355,0.00002045);(156.961685,0.00002818);(157.033422,0.0000189);(158.619904,0.0000189);(158.937938,0.0000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LC-MS/MSLC-ESI-QFTPositivemediumView 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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-QFTPositivehighView 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LC-MS/MSLC-ESI-QFTPositivehighView Spectrum(50.105708,0.00029205);(50.302438,0.00024694);(50.325603,0.00037163);(50.980194,0.0003698);(51.002545,0.00031773);(51.054018,0.00023616);(51.414129,0.00033902);(51.929307,0.00033336);(51.940723,0.00367057);(53.284733,0.00037484);(53.286218,0.00035263);(53.504628,0.0003074);(53.64243,0.00030696);(53.939894,0.00033557);(54.216321,0.00027275);(54.881033,0.00034897);(54.884343,0.00029722);(54.938252,0.01645486);(55.054977,0.00363796);(55.935138,0.13528194);(56.250114,0.00024805);(56.315388,0.00024157);(56.536494,0.00035361);(56.935582,0.00051253);(56.94295,0.02522401);(56.965536,0.00571298);(57.070627,0.00532184);(57.179404,0.00029865);(57.287191,0.00024003);(57.935538,0.1739069);(58.933396,0.00040115);(59.227331,0.00028177);(59.349548,0.00032606);(59.64377,0.00029374);(59.930974,0.07092543);(60.931311,0.00090158);(61.011375,0.60419995);(61.928528,0.00540509);(62.010772,0.0015681);(62.014748,0.01031385);(62.019204,0.10752681);(62.109355,0.00027101);(62.436551,0.00037163);(62.982453,0.00036287);(62.990646,0.00042251);(63.007182,0.02766024);(63.022975,0.00030968);(63.027028,0.09511854);(63.028906,0.00022975);(63.695431,0.00025451);(63.928145,0.0008158);(63.998457,0.00157066);(64.014973,0.00108617);(64.030381,0.00034863);(64.446085,0.00033756);(64.810687,0.00032855);(65.022814,0.00120129);(65.15926,0.00031662);(65.456201,0.00025513);(65.856982,0.00045142);(66.070352,0.00031848);(67.055029,0.00057475);(67.676935,0.00022949);(67.762513,0.00031749);(67.935508,0.0016565);(68.462746,0.00023339);(68.504061,0.00036879);(68.943267,0.00131829);(68.96323,0.00955634);(69.070575,0.002175);(69.111787,0.00030626);(69.950834,0.00070137);(69.961647,0.03871781);(70.844271,0.00039726);(70.942515,0.00098265);(70.958548,0.93017484);(70.981044,0.00060405);(71.092338,0.00027126);(71.929985,0.02283545);(71.940924,0.00208191);(71.95897,0.01741031);(71.961841,0.00458058);(72.368948,0.00025429);(72.794179,0.00029419);(72.937801,0.15217443);(72.956885,0.00076343);(72.958942,0.02444588);(73.930333,0.00882437);(73.938222,0.00042462);(73.94564,0.00500988);(73.95676,0.00617919);(74.917432,0.00027864);(74.954024,0.00776357);(75.123755,0.00032414);(75.925779,0.00217846);(75.943639,0.00039161);(75.946005,0.07047255);(76.35126,0.00032446);(76.839086,0.00035549);(77.16733,0.00024263);(77.941431,0.02511512);(78.014108,0.0003669);(78.184692,0.00029911);(79.021837,0.02821847);(79.938966,0.00077124);(80.05011,0.01804852);(80.090863,0.00036072);(80.659115,0.00038533);(80.75341,0.0002966);(80.967605,0.00036394);(81.070475,0.00097373);(83.930354,0.00073607);(83.951162,0.00062215);(84.233481,0.00033698);(84.93819,0.00072526);(85.057058,0.00031276);(85.320305,0.00035664);(85.779024,0.00029121);(85.945978,0.00849276);(86.953294,0.01700184);(87.906997,0.02410583);(87.909508,0.00029445);(87.945821,0.00029509);(88.242597,0.00033408);(88.914822,0.02677753);(88.952904,0.00062772);(88.968947,0.15867717);(89.43493,0.00029935);(89.916934,0.00032681);(89.940413,0.03564038);(89.96929,0.00142858);(90.105465,0.00027583);(90.463828,0.00033414);(90.948205,0.12262377);(90.969364,0.00256206);(91.035659,0.00037228);(91.05473,0.00040351);(91.159327,0.00033406);(91.485517,0.00025257);(91.76187,0.00031505);(91.94076,0.0017142);(91.948578,0.0004785);(92.205786,0.00028525);(92.948516,0.00042653);(92.96478,0.0010245);(93.061782,0.00035095);(93.409244,0.00023598);(93.784429,0.0002922);(93.956404,0.02827694);(94.136098,0.00039615);(95.08613,0.00047488);(95.951824,0.00768058);(96.190538,0.00025666);(96.671807,0.0002329);(96.709555,0.00039551);(98.975748,0.02271031);(100.140384,0.00064095);(100.50906,0.00034045);(101.892568,0.00031153);(101.940679,0.00048911);(101.950364,0.00289287);(102.530043,0.00039511);(102.679275,0.00037797);(102.915102,0.01162871);(102.930318,0.0228309);(102.94815,0.02394272);(103.147248,0.00034648);(103.922714,0.00025022);(103.956352,0.00232544);(103.976744,0.00042178);(104.910388,0.00400433);(104.930652,0.01438682);(104.963721,0.02406116);(105.033803,0.00203122);(105.42171,0.00027336);(105.917384,0.04810677);(105.935199,0.00049285);(105.956299,0.00199232);(106.925503,0.01139316);(106.979334,0.00292813);(107.157281,0.00032209);(107.470188,0.00026961);(107.913131,0.00028833);(107.950796,0.0145629);(108.494102,0.00038148);(108.958552,0.00819778);(109.254315,0.00036485);(111.984438,0.00058595);(112.793099,0.00023173);(113.736238,0.00024407);(114.948128,0.00102508);(115.198127,0.00031789);(115.903629,0.0003045);(115.937642,0.00026914);(116.909492,0.00111882);(116.98604,0.01345685);(117.194506,0.00035065);(117.790175,0.00032146);(117.917216,0.03163059);(118.92508,0.09405724);(118.943096,0.00403622);(119.917523,0.00325173);(119.943627,0.00034061);(119.951079,0.00068362);(120.920766,0.00177452);(120.925514,0.00317652);(120.940691,0.10923572);(120.958485,0.00108741);(121.519774,0.00028062);(121.912998,0.00059486);(121.933225,0.00057392);(121.94072,0.00061683);(122.92088,0.00050537);(122.936533,0.00293564);(122.941049,0.06064596);(122.974079,0.00070197);(123.9124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LC-MS/MSLC-ESI-QTOFNegativelowView Spectrum(255.029,0.013);(269.045,0.013);(283.025,0.226);(297.04,0.038);(298.048,0.365);(313.072,1.0)
LC-MS/MSLC-ESI-QTOFNegativemediumView Spectrum(117.034,0.03);(135.008,0.012);(151.003,0.012);(163.003,0.036);(164.983,0.011);(183.044,0.01);(227.034,0.018);(255.03,0.066);(269.045,0.05);(283.025,1.0);(283.172,0.017);(284.029,0.02);(297.04,0.151);(298.048,0.417);(313.071,0.132)
LC-MS/MSLC-ESI-QTOFPositivemediumView Spectrum(108.021,0.013);(136.016,0.016);(254.058,0.188);(282.053,0.476);(299.055,0.012);(300.063,0.268);(315.087,1.0)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(52.032,0.039);(68.998,0.017);(80.027,0.085);(91.055,0.022);(107.013,0.013);(108.021,0.817);(108.111,0.03);(118.042,0.068);(119.05,0.339);(119.144,0.011);(121.029,0.235);(124.016,0.025);(134.0,0.038);(136.016,0.943);(136.117,0.035);(137.024,0.011);(139.003,0.022);(141.07,0.02);(144.057,0.01);(152.011,0.073);(152.057,0.015);(153.018,0.021);(153.068,0.023);(169.065,0.111);(170.073,0.114);(180.057,0.02);(181.064,0.045);(197.06,0.103);(198.067,0.036);(208.052,0.025);(225.055,0.021);(226.063,0.268);(252.042,0.019);(253.05,0.026);(254.058,1.0);(254.195,0.028);(257.045,0.066);(270.053,0.05);(271.06,0.136);(281.045,0.019);(282.052,0.124);(285.039,0.01);(299.055,0.083)
LC-MS/MSLC-ESI-QTOFNegativehighView Spectrum(63.025,0.059);(65.004,0.226);(67.02,0.028);(68.998,0.011);(79.019,0.024);(91.019,0.085);(92.998,0.029);(95.014,0.033);(96.991,0.01);(96.994,0.023);(107.014,0.052);(108.991,0.011);(117.034,1.0);(117.129,0.018);(118.036,0.01);(119.013,0.027);(119.048,0.032);(120.993,0.018);(123.008,0.026);(135.008,0.331);(136.988,0.119);(141.034,0.012);(143.05,0.046);(149.023,0.014);(151.003,0.037);(155.051,0.017);(159.045,0.091);(163.004,0.535);(163.116,0.016);(164.983,0.238);(165.99,0.023);(167.05,0.032);(169.029,0.023);(171.044,0.018);(177.018,0.017);(178.999,0.03);(182.037,0.021);(183.045,0.27);(185.024,0.084);(187.04,0.034);(195.045,0.017);(199.038,0.013);(210.031,0.017);(211.04,0.092);(227.035,0.193);(239.033,0.024);(255.03,0.402);(267.027,0.013);(269.045,0.063);(283.024,0.376);(295.022,0.016);(297.04,0.096)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(33.03403978,0.0483909418);(55.01838972,0.351578543);(69.03403978,0.0246679441);(73.0289544,0.0277139469);(79.01838972,0.0692683198);(119.0496898,0.1993062084);(145.0289544,0.0212143996);(165.0187836,0.0039900073);(167.0344337,0.0023455293);(171.0657338,0.007598171);(191.0344337,0.0030412279);(197.0449984,0.6831412503);(229.0500838,0.0149826118);(237.0762985,0.0206690675);(243.0657338,0.0229244489);(245.0449984,0.0070133882);(247.0606485,0.0345527625);(253.0500838,0.0227950348);(255.0657338,0.0103457944);(257.0449984,0.0038849173);(261.0762985,0.1589349513);(267.0657338,0.0375003923);(269.0449984,0.0332362312);(271.0606485,0.0074314248);(273.0762985,0.142263163);(283.0606485,1.683951798);(285.0762985,1.760930514);(287.0555631,0.2288047951);(289.0712131,0.1313188112);(299.0555631,0.4786517352);(315.0868632,93.75755167)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(33.03403978,0.0756889797);(51.0234751,0.0884886093);(55.01838972,0.1547614375);(69.03403978,0.3002729948);(73.0289544,0.1520787227);(79.01838972,0.7367517124);(119.0496898,0.3978680396);(145.0289544,0.3319956808);(165.0187836,0.0216868169);(197.0449984,1.111603309);(221.0449984,0.0328660178);(229.0500838,0.3871838836);(237.0762985,0.0917178488);(241.0500838,0.1157402999);(243.0657338,0.2680620932);(245.0449984,0.0620433791);(247.0606485,0.6777131637);(253.0500838,0.2672514048);(255.0657338,0.2127722809);(257.0449984,0.0576343294);(261.0762985,0.6334738821);(267.0657338,0.1364477006);(269.0449984,0.1709477384);(271.0606485,0.0532436794);(273.0762985,2.905572275);(283.0606485,5.192733854);(285.0762985,5.382572442);(287.0555631,0.8068061225);(289.0712131,0.5288174418);(299.0555631,1.184808773);(315.0868632,77.46039509)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(51.0234751,1.22838556);(55.01838972,4.189577019);(79.01838972,5.361641515);(89.03912516,2.377462749);(115.0183897,0.9125495677);(119.0496898,6.930033142);(129.0551691,3.290982684);(139.0395191,0.9547369317);(145.0289544,3.595092799);(155.0344337,2.479455555);(165.0187836,2.870733663);(167.0344337,2.41525388);(181.0136983,3.320949594);(187.0395191,1.142130592);(197.0449984,6.848066448);(213.0551691,2.249929567);(229.0500838,2.078369266);(241.0500838,1.050135981);(243.0657338,2.578175985);(245.0449984,1.535702823);(253.0500838,5.303121596);(255.0657338,5.413061561);(257.0449984,2.060506283);(267.0657338,1.896666119);(269.0449984,6.081555709);(271.0606485,1.339489053);(273.0762985,1.295826524);(283.0606485,3.708175513);(285.0762985,7.920819021);(299.0555631,4.717026114);(315.0868632,2.854387186)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(15.0234751,0.0662860191);(29.00273965,0.0091766713);(31.01838972,0.2939060129);(41.00273965,0.0722903203);(67.01838972,0.007857733);(71.01330434,0.0052342812);(85.0289544,0.001904925);(117.0340398,0.2673953688);(143.0133043,0.0206874323);(153.0187836,0.0160461453);(165.0187836,0.0015162504);(169.0500838,0.1850890218);(178.9980482,0.002779618);(195.0293483,0.6317503618);(211.0395191,0.0018880922);(227.0344337,0.2208436502);(241.0500838,0.1704428357);(243.0293483,0.0021926534);(245.0449984,0.0132432804);(251.0344337,0.0154359296);(253.0500838,0.0143448216);(259.0606485,0.0235690976);(265.0500838,0.0054236397);(267.0293483,0.0320721006);(271.0606485,0.0411447046);(281.0449984,0.438470293);(283.0606485,1.034243248);(285.039913,0.0718354007);(287.0555631,0.3370118969);(297.039913,0.9831033522);(313.0712131,95.01281484)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(15.0234751,0.1785362606);(29.00273965,0.0777166768);(31.01838972,0.3241304295);(41.00273965,0.0704627067);(67.01838972,0.1694159296);(71.01330434,0.0592159079);(85.0289544,0.0439964022);(117.0340398,0.6214980604);(143.0133043,0.5672717951);(153.0187836,0.511630319);(169.0500838,1.100838171);(178.9980482,0.0850330775);(185.023869,0.0328627111);(195.0293483,1.319565911);(211.0395191,0.0416025265);(227.0344337,3.574435912);(241.0500838,0.8441772301);(245.0449984,0.1212636831);(251.0344337,0.5075560865);(253.0500838,0.3189329214);(255.0293483,0.0545736928);(259.0606485,0.0695454817);(265.0500838,0.0585384045);(267.0293483,1.388125426);(271.0606485,0.5167298001);(281.0449984,2.313138989);(283.0606485,5.037998967);(285.039913,0.7137119097);(287.0555631,0.8154180565);(297.039913,11.51221054);(313.0712131,66.94986601)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00273965,0.6581263703);(65.00273965,9.632447401);(67.01838972,0.8982287828);(77.00273965,0.9199467106);(79.01838972,1.240859031);(107.0133043,4.033935906);(117.0340398,8.603430719);(119.0133043,0.8672894727);(121.0289544,2.110144043);(123.008219,1.967239646);(143.0133043,2.242956223);(153.0187836,2.073199901);(159.008219,1.069238772);(159.0446045,6.520666476);(173.023869,1.273278517);(178.9980482,1.79600206);(185.023869,4.048198905);(195.0293483,1.284784132);(197.023869,1.178172604);(209.023869,0.8502924506);(211.0395191,3.042473358);(227.0344337,10.06421299);(241.0500838,6.101468149);(243.0293483,1.3087071);(251.0344337,2.490119672);(253.0500838,1.01941969);(267.0293483,9.156398774);(281.0449984,1.469204609);(283.0606485,2.610412293);(297.039913,8.205569436);(313.0712131,1.263575811)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(315.08631,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(272.06792,1.0);(300.06283,11.0);(315.08631,100.0)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(77.03857,5.0);(91.05422,8.0);(119.04914,14.0);(137.02332,10.0);(150.03114,16.0);(151.03897,22.0);(209.04499,4.0);(271.06009,85.0);(272.06792,100.0);(299.05501,47.0);(300.06283,35.0);(315.08631,15.0)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(298.04828,5.0);(313.07175,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(195.02989,10.0);(270.05336,69.0);(298.04828,55.0);(313.07175,100.0)

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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