precursor

Showing entry for Isoliquiritigenin

Identification

PhytoHub ID
PHUB001767
Name
Isoliquiritigenin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
256.257
Monoisotopic Mass
256.073558866
Chemical Formula
C15H12O4
IUPAC Name
(2E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
InChI Key
DXDRHHKMWQZJHT-FPYGCLRLSA-N
InChI Identifier
InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+
SMILES
[H]\C(=C(\[H])C1=CC=C(O)C=C1)C(=O)C1=C(O)C=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.51e-02 g/l
LogS (ALOGPS)
-3.67
LogP (ALOGPS)
3.04
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
3
Polar Surface Area
77.76
Refractivity
72.8197
Polarizability
26.634512965644475
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-6.352946961329955
pKa (strongest acidic)
7.110975707646942
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Miscellaneous flavonoids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Linear 1,3-diarylpropanoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Chalcones and dihydrochalcones
Direct Parent Name
2'-Hydroxychalcones
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Acryloyl compounds", "Aryl ketones", "Benzoyl derivatives", "Cinnamylphenols", "Enones", "Hydrocarbon derivatives", "Hydroxycinnamic acids and derivatives", "Organic oxides", "Resorcinols", "Styrenes", "Vinylogous acids"]
External Descriptor Annotations
["Chalcones and dihydrochalcones", "chalcones"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "2'-hydroxychalcone", "Acryloyl-group", "Alpha,beta-unsaturated ketone", "Aromatic homomonocyclic compound", "Aryl ketone", "Benzenoid", "Benzoyl", "Cinnamylphenol", "Enone", "Hydrocarbon derivative", "Hydroxycinnamic acid or derivatives", "Ketone", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Resorcinol", "Styrene", "Vinylogous acid"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(67.01783932,1.486860753);(92.99710422,0.9242112958);(94.04131312,1.019135089);(95.01275342,0.8442383211);(104.0256639,0.9629077992);(105.0334885,1.612374104);(109.0284026,1.392788093);(110.0362272,1.386047864);(118.0413131,0.8259434865);(119.0491377,3.391932);(136.0154921,1.38619712);(137.0233167,6.613562444);(138.0311413,1.950685594);(147.0440518,2.551040387);(168.020578,0.7885251425);(170.0362272,0.9982059562);(172.0518764,0.8124208254);(185.0233167,0.9321731631);(186.0311413,1.150431912);(186.0675256,0.7950109097);(212.0467905,1.049335814);(224.0467905,0.85312491);(225.0546151,1.2017772);(226.0624397,1.213569934);(227.0702643,2.567349709);(228.0780889,1.438716974);(238.0624397,3.055202518);(239.0702643,3.288229108);(241.0495292,0.8372780569);(256.073003,5.116680348);(257.0763967,0.8760198528)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(71.03115062,0.5123719917);(73.04679982,5.842041767);(191.0886615,1.151527991);(219.0835756,1.086459059);(254.1152748,0.645953955);(281.1023643,7.282722004);(282.1042326,1.828434178);(283.1016577,0.7390796384);(368.1258381,0.6027826154);(369.1336627,0.7775557076);(370.1414873,0.9096010161);(371.1493119,1.606712228);(372.151545,0.5307327483);(382.1414873,0.626068888);(383.1493119,0.6168725096);(385.1285768,4.481918187);(386.1308084,1.48081267);(387.1290513,0.5653966875);(398.1364014,0.802726541);(399.144226,3.153806899);(400.146498,1.078258318);(400.1520506,3.636813241);(401.1543243,1.243939462);(401.1598752,1.551165823);(402.1621507,0.5307951146);(455.1888357,0.5982046943);(456.160276,0.8285525317);(457.1681006,13.79817888);(458.1701103,5.737466175);(459.1684028,2.623882373);(460.1692286,0.6918225571)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(41.00219012,0.8188860838);(67.01783932,1.53543578);(92.99710422,1.0032619);(94.04131312,1.017372719);(95.01275342,0.8850673007);(104.0256639,0.961242662);(105.0334885,1.609464458);(109.0284026,1.401022223);(110.0362272,1.383650999);(118.0413131,0.824515199);(119.0491377,3.138521781);(136.0154921,1.383799997);(137.0233167,6.624502559);(138.0311413,1.947312313);(147.0440518,2.546436849);(170.0362272,0.9964797787);(172.0518764,0.8110159223);(185.0233167,0.8837944731);(186.0311413,1.064339766);(186.0675256,0.7936361133);(212.0467905,0.9853838572);(224.0467905,0.8162719825);(225.0546151,1.177805851);(226.0624397,1.31936899);(227.0702643,2.795509102);(228.0780889,1.580246691);(238.0624397,3.049919218);(239.0702643,3.282542839);(241.0495292,0.8358301687);(256.073003,5.101917443);(257.0763967,0.873492316)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(41.00219012,0.8188860838);(67.01783932,1.53543578);(92.99710422,1.0032619);(94.04131312,1.017372719);(95.01275342,0.8850673007);(104.0256639,0.961242662);(105.0334885,1.609464458);(109.0284026,1.401022223);(110.0362272,1.383650999);(118.0413131,0.824515199);(119.0491377,3.138521781);(136.0154921,1.383799997);(137.0233167,6.624502559);(138.0311413,1.947312313);(147.0440518,2.546436849);(170.0362272,0.9964797787);(172.0518764,0.8110159223);(185.0233167,0.8837944731);(186.0311413,1.064339766);(186.0675256,0.7936361133);(212.0467905,0.9853838572);(224.0467905,0.8162719825);(225.0546151,1.177805851);(226.0624397,1.31936899);(227.0702643,2.795509102);(228.0780889,1.580246691);(238.0624397,3.049919218);(239.0702643,3.282542839);(241.0495292,0.8358301687);(256.073003,5.101917443);(257.0763967,0.873492316)
LC-MS/MSESI-TOFNegativeNot AvailableView Spectrum(607.1672,999.0);(608.1708,254.0);(609.1722,56.0);(610.1752,11.0);(675.1541,63.0);(676.1565,18.0);(706.0838,17.0);(743.142,10.0);(1215.3386,43.0);(1216.345,23.0);(1217.3436,10.0)
LC-MS/MSESI-TOFNegativeNot AvailableView Spectrum(607.1672,999.0);(608.1708,254.0);(609.1722,56.0);(610.1752,11.0);(675.1541,63.0);(676.1565,18.0);(706.0838,17.0);(743.142,10.0);(1215.3386,43.0);(1216.345,23.0);(1217.3436,10.0)
LC-MS/MSESI-TOFNegativeNot AvailableView Spectrum(119.0509,999.0);(120.0539,61.0);(135.0088,702.0);(136.0117,34.0);(153.019,37.0);(255.0668,145.0)
LC-MS/MSESI-TOFNegativeNot AvailableView Spectrum(119.0503,16.0);(135.009,63.0);(255.067,999.0);(256.0702,155.0);(257.0726,16.0);(511.1399,11.0)
LC-MS/MSLC-ESI-qTOFPositiveNot AvailableView Spectrum(95.059418,120.0);(95.593796,184.0);(96.01458,172.0);(96.231178,196.0);(97.027443,132.0);(99.429985,120.0);(99.459755,136.0);(99.805428,172.0);(100.273232,144.0);(101.038002,168.0);(101.334305,72.0);(101.594925,160.0);(102.34256,68.0);(103.813599,180.0);(104.059113,168.0);(104.225662,148.0);(104.390305,112.0);(104.467598,220.0);(105.18692,200.0);(107.051048,248.0);(107.927544,168.0);(108.051643,156.0);(108.963852,188.0);(109.028824,404.0);(109.788116,132.0);(109.850685,60.0);(110.280823,20.0);(111.835007,64.0);(112.237373,260.0);(114.366455,160.0);(114.792542,224.0);(114.997345,152.0);(115.050476,184.0);(116.058395,120.0);(116.934845,128.0);(117.036659,380.0);(117.089859,56.0);(118.041534,84.0);(119.049789,1884.0);(119.945549,208.0);(120.052544,136.0);(120.167984,128.0);(120.523872,148.0);(120.556648,36.0);(120.58725,76.0);(120.659378,36.0);(120.740288,116.0);(120.867165,156.0);(122.271599,76.0);(123.042717,396.0);(123.879005,144.0);(125.004654,156.0);(125.849442,136.0);(126.838249,48.0);(126.990715,144.0);(128.238327,212.0);(128.335464,200.0);(131.05101,216.0);(131.084976,156.0);(133.125458,68.0);(134.285355,112.0);(135.89537,208.0);(136.97319,284.0);(137.02356,8040.0);(137.068619,168.0);(137.200089,44.0);(137.298019,68.0);(137.360992,68.0);(137.645721,128.0);(138.027863,724.0);(138.255829,52.0);(139.029449,140.0);(139.054993,196.0);(140.056595,48.0);(140.238022,88.0);(140.320526,44.0);(141.073608,300.0);(142.013657,52.0);(143.080582,156.0);(145.031006,176.0);(145.893967,96.0);(146.558228,124.0);(147.016373,180.0);(147.04393,2448.0);(148.06073,172.0);(149.048035,172.0);(150.211746,176.0);(150.700012,72.0);(153.072418,152.0);(155.040726,172.0);(155.087814,192.0);(155.526825,132.0);(156.008728,88.0);(163.037476,156.0);(164.062515,112.0);(165.071991,1160.0);(165.273102,80.0);(166.062103,184.0);(166.078384,112.0);(166.423935,28.0);(166.806717,80.0);(168.058319,308.0);(168.081543,228.0);(169.063095,156.0);(169.633301,48.0);(170.388458,56.0);(171.035965,124.0);(171.075012,124.0);(173.062973,176.0);(177.074997,224.0);(181.063354,364.0);(182.067276,160.0);(183.08049,588.0);(184.054901,208.0);(185.358673,136.0);(189.401642,92.0);(193.067673,88.0);(194.078384,432.0);(195.044464,164.0);(197.056152,168.0);(201.052231,140.0);(209.043152,160.0);(210.07579,204.0);(210.972702,248.0);(211.059235,340.0);(211.079178,380.0);(211.172211,200.0);(211.698929,48.0);(212.069748,108.0);(213.054932,128.0);(213.629028,100.0);(221.061859,128.0);(231.936295,228.0);(234.955521,156.0);(236.940018,192.0);(239.072708,228.0);(242.086945,148.0);(257.077087,176.0);(257.102631,136.0);(258.096405,176.0);(263.114624,56.0);(313.472412,20.0);(382.935638,100.0);(504.746948,76.0);(589.992493,116.0);(735.587402,88.0);(845.428833,56.0);(887.169556,224.0);(951.537476,140.0);(967.771118,160.0);(1025.195435,144.0);(1123.605835,184.0);(1126.790405,96.0);(1178.26001,216.0);(1205.261719,152.0);(1214.607666,28.0);(1215.301514,192.0);(1215.752441,112.0);(1218.849487,136.0);(1226.365356,180.0);(1231.591309,56.0);(1233.582764,192.0);(1246.014771,232.0);(1277.80835,160.0);(1286.90979,180.0);(1292.871216,120.0);(1297.326294,200.0);(1321.893677,160.0);(1336.929565,104.0);(1348.98584,168.0);(1356.796875,168.0);(1385.088135,24.0);(1387.651001,80.0);(1392.177246,232.0);(1395.424316,180.0);(1395.625,220.0);(1404.203613,204.0);(1406.613647,172.0);(1408.5625,224.0);(1421.522705,228.0);(1424.194702,172.0);(1437.399536,88.0);(1458.171875,96.0);(1468.869507,132.0);(1474.634155,108.0);(1474.695312,160.0);(1475.14624,172.0);(1483.896484,188.0);(1484.410156,76.0);(1492.94165,188.0);(1500.19458,136.0);(1503.997437,268.0)
LC-MS/MSLC-ESI-TOFnegativeNot AvailableView Spectrum(119.0509,100.0);(120.0539,6.106106);(135.0088,70.27027);(136.0117,3.403403);(153.019,3.703704);(255.0668,14.514515)
LC-MS/MSNot AvailablepositiveNot AvailableView Spectrum(95.059418,1.492537);(95.593796,2.288557);(96.01458,2.139303);(96.231178,2.437811);(97.027443,1.641791);(99.429985,1.492537);(99.459755,1.691542);(99.805428,2.139303);(100.273232,1.791045);(101.038002,2.089552);(101.334305,0.895522);(101.594925,1.99005);(102.34256,0.845771);(103.813599,2.238806);(104.059113,2.089552);(104.225662,1.840796);(104.390305,1.393035);(104.467598,2.736318);(105.18692,2.487562);(107.051048,3.084577);(107.927544,2.089552);(108.051643,1.940299);(108.963852,2.338308);(109.028824,5.024876);(109.788116,1.641791);(109.850685,0.746269);(110.280823,0.248756);(111.835007,0.79602);(112.237373,3.233831);(114.366455,1.99005);(114.792542,2.78607);(114.997345,1.890547);(115.050476,2.288557);(116.058395,1.492537);(116.934845,1.59204);(117.036659,4.726368);(117.089859,0.696517);(118.041534,1.044776);(119.049789,23.432836);(119.945549,2.587065);(120.052544,1.691542);(120.167984,1.59204);(120.523872,1.840796);(120.556648,0.447761);(120.58725,0.945274);(120.659378,0.447761);(120.740288,1.442786);(120.867165,1.940299);(122.271599,0.945274);(123.042717,4.925373);(123.879005,1.791045);(125.004654,1.940299);(125.849442,1.691542);(126.838249,0.597015);(126.990715,1.791045);(128.238327,2.636816);(128.335464,2.487562);(131.05101,2.686567);(131.084976,1.940299);(133.125458,0.845771);(134.285355,1.393035);(135.89537,2.587065);(136.97319,3.532338);(137.02356,100.0);(137.068619,2.089552);(137.200089,0.547264);(137.298019,0.845771);(137.360992,0.845771);(137.645721,1.59204);(138.027863,9.004975);(138.255829,0.646766);(139.029449,1.741294);(139.054993,2.437811);(140.056595,0.597015);(140.238022,1.094527);(140.320526,0.547264);(141.073608,3.731343);(142.013657,0.646766);(143.080582,1.940299);(145.031006,2.189055);(145.893967,1.19403);(146.558228,1.542289);(147.016373,2.238806);(147.04393,30.447761);(148.06073,2.139303);(149.048035,2.139303);(150.211746,2.189055);(150.700012,0.895522);(153.072418,1.890547);(155.040726,2.139303);(155.087814,2.38806);(155.526825,1.641791);(156.008728,1.094527);(163.037476,1.940299);(164.062515,1.393035);(165.071991,14.427861);(165.273102,0.995025);(166.062103,2.288557);(166.078384,1.393035);(166.423935,0.348259);(166.806717,0.995025);(168.058319,3.830846);(168.081543,2.835821);(169.063095,1.940299);(169.633301,0.597015);(170.388458,0.696517);(171.035965,1.542289);(171.075012,1.542289);(173.062973,2.189055);(177.074997,2.78607);(181.063354,4.527363);(182.067276,1.99005);(183.08049,7.313433);(184.054901,2.587065);(185.358673,1.691542);(189.401642,1.144279);(193.067673,1.094527);(194.078384,5.373134);(195.044464,2.039801);(197.056152,2.089552);(201.052231,1.741294);(209.043152,1.99005);(210.07579,2.537313);(210.972702,3.084577);(211.059235,4.228856);(211.079178,4.726368);(211.172211,2.487562);(211.698929,0.597015);(212.069748,1.343284);(213.054932,1.59204);(213.629028,1.243781);(221.061859,1.59204);(231.936295,2.835821);(234.955521,1.940299);(236.940018,2.38806);(239.072708,2.835821);(242.086945,1.840796);(257.077087,2.189055);(257.102631,1.691542);(258.096405,2.189055);(263.114624,0.696517);(313.472412,0.248756);(382.935638,1.243781);(504.746948,0.945274);(589.992493,1.442786);(735.587402,1.094527);(845.428833,0.696517);(887.169556,2.78607);(951.537476,1.741294);(967.771118,1.99005);(1025.195435,1.791045);(1123.605835,2.288557);(1126.790405,1.19403);(1178.26001,2.686567);(1205.261719,1.890547);(1214.607666,0.348259);(1215.301514,2.38806);(1215.752441,1.393035);(1218.849487,1.691542);(1226.365356,2.238806);(1231.591309,0.696517);(1233.582764,2.38806);(1246.014771,2.885572);(1277.80835,1.99005);(1286.90979,2.238806);(1292.871216,1.492537);(1297.326294,2.487562);(1321.893677,1.99005);(1336.929565,1.293532);(1348.98584,2.089552);(1356.796875,2.089552);(1385.088135,0.298507);(1387.651001,0.995025);(1392.177246,2.885572);(1395.424316,2.238806);(1395.625,2.736318);(1404.203613,2.537313);(1406.613647,2.139303);(1408.5625,2.78607);(1421.522705,2.835821);(1424.194702,2.139303);(1437.399536,1.094527);(1458.171875,1.19403);(1468.869507,1.641791);(1474.634155,1.343284);(1474.695312,1.99005);(1475.14624,2.139303);(1483.896484,2.338308);(1484.410156,0.945274);(1492.94165,2.338308);(1500.19458,1.691542);(1503.997437,3.333333)
LC-MS/MSNot AvailablepositiveNot AvailableView Spectrum(70.823654,0.050418);(72.536163,0.11029);(73.084885,0.148103);(74.687836,0.192219);(75.708435,0.160078);(76.511955,0.118483);(77.042198,0.154406);(79.016876,0.100206);(81.033012,12.823858);(82.036537,0.862781);(83.158012,0.081299);(86.171951,0.16701);(88.653069,0.196631);(89.020821,0.122894);(89.037498,0.107139);(90.18602,0.063653);(91.0252,0.205454);(91.054199,12.039225);(91.219833,0.182766);(91.266212,0.071216);(92.057083,0.751231);(93.034561,0.132978);(93.059601,0.152515);(94.012123,0.061132);(95.04921,1.067604);(99.046555,0.210496);(99.13475,0.129827);(105.044884,0.91509);(107.048302,1.948031);(108.015762,0.217428);(109.026855,1.173483);(110.030609,0.22184);(111.045876,0.093274);(115.056236,0.763835);(116.062637,0.126045);(117.032211,1.008363);(118.041679,0.213017);(118.141663,0.073106);(119.008919,0.227512);(119.048973,16.101668);(119.264214,0.201673);(120.054138,1.515066);(121.038765,0.545777);(122.041916,0.099576);(123.026878,0.069955);(123.04451,0.951643);(127.03952,2.678465);(128.033981,0.051048);(128.059891,0.673082);(129.044983,0.259654);(129.071091,0.266586);(130.049194,0.066174);(131.048859,0.326458);(132.332184,0.153775);(135.044724,0.406496);(136.048431,0.095164);(136.442017,0.172052);(136.527023,0.118483);(136.616379,0.071846);(136.69278,0.092013);(136.724442,0.11029);(136.876694,0.216798);(137.023132,100.0);(137.073715,0.069325);(137.163528,0.150624);(137.374603,0.093274);(137.420685,0.105248);(137.757828,0.124785);(138.026093,5.19244);(138.687378,0.097685);(138.927689,0.093904);(139.044678,0.158817);(139.174744,0.162599);(139.242691,0.0542);(141.035049,0.201673);(141.068253,0.764465);(143.083954,0.158817);(143.292007,0.118483);(144.055313,0.419731);(145.02626,0.318895);(145.122665,0.057981);(147.008652,0.38885);(147.044189,30.790998);(148.046936,1.048067);(148.867798,0.087602);(152.064377,0.155036);(152.543549,0.077518);(153.068542,1.873034);(154.075989,0.393892);(155.034775,0.748079);(155.061844,0.616992);(155.085022,0.526239);(156.033768,0.093274);(156.088348,0.116592);(157.070099,0.119113);(159.082092,0.220579);(163.039581,1.203103);(164.060516,0.094534);(165.069519,3.037694);(166.050568,0.115962);(166.072693,0.374985);(167.085068,0.115962);(167.121201,0.109029);(168.054779,0.695771);(169.06575,0.840723);(170.065674,0.076257);(171.080322,0.293056);(172.046494,0.30629);(173.036652,0.080669);(174.065125,0.08319);(176.056488,0.151885);(177.069138,0.267216);(178.048111,0.061132);(181.06366,0.705854);(182.073914,0.287383);(183.079758,0.827488);(187.077118,0.958575);(188.073563,0.141801);(189.417023,0.063023);(192.057709,0.086341);(193.071793,0.536953);(194.072205,0.677494);(195.00621,0.078778);(195.467468,0.152515);(197.06102,0.509223);(197.118744,0.128566);(198.066864,0.087602);(199.041687,0.052309);(199.082382,0.144322);(199.482178,0.096425);(210.069626,0.3044);(210.51683,0.049158);(211.075104,6.369074);(212.081406,0.656066);(213.051178,0.394522);(214.059006,0.122894);(215.068192,0.715938);(221.058456,0.093274);(223.070618,0.207975);(224.046127,0.103987);(227.069214,0.090753);(229.085342,0.576027);(239.071945,4.552129);(240.075134,0.532542);(241.043198,0.116592);(242.056427,2.492548);(243.060303,0.094534);(244.708115,0.08382);(248.615067,0.170792);(251.124954,0.075627);(256.026855,0.116592);(256.520813,0.112811);(256.938232,0.063653);(256.973724,0.440529);(257.081757,42.5983);(257.39566,0.065544);(258.084747,2.938118);(279.0513,0.126045);(297.062897,0.049788);(316.062897,0.08382);(334.091125,0.095794);(375.064972,0.272258);(452.740875,0.071846);(1546.48877,0.098946);(1669.963989,0.142431);(1695.362183,0.128566);(1699.992798,0.077518);(1727.272461,0.131087);(1732.74292,0.140541);(1965.777222,0.103357);(1983.02356,0.146843);(1988.577393,0.13802)
LC-MS/MSLC-ESI-QFTpositivelowView Spectrum(137.0235,8.588508379);(147.0441,22.64300932);(163.039,2.645553118);(187.0751,0.7949378359);(211.0754,12.50914179);(215.0704,1.726604979);(239.0707,31.79751343);(242.0576,14.42335209);(257.0811,4.871379058)
LC-MS/MSLC-ESI-ITpositivelowView Spectrum(118.9998,1.252904921);(137.0323,23.63089825);(146.9807,25.26017985);(163.0946,4.094675154);(187.1557,0.9396786905);(211.0901,8.92694756);(215.13,1.460038395);(229.12,0.9295746186);(239.0005,25.19955542);(242.0242,8.305547135)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(137.02391,1.8);(147.04459,1.2);(239.07065,1.4);(257.08109,100.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(81.03555,3.6);(91.05552,2.0);(117.03475,2.3);(119.04909,7.1);(137.02211,45.9);(138.02492,4.2);(139.02563,1.1);(147.04393,19.8);(148.04788,1.6);(163.0396,2.0);(165.06978,1.3);(183.08438,1.5);(211.07677,5.1);(239.06755,4.0);(242.04613,2.3);(257.07977,100.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(81.02485,1.4);(81.03143,5.0);(91.05451,12.5);(93.03549,1.4);(95.04847,1.8);(107.05045,1.7);(109.02808,6.2);(117.03365,3.2);(119.04929,23.9);(120.05214,2.5);(123.03921,1.3);(137.02324,100.0);(138.02644,7.6);(147.04343,17.1);(148.04724,1.1);(163.04022,1.8);(165.06862,4.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(53.04055,6.3);(65.03951,8.7);(68.99954,5.3);(69.99896,7.8);(81.03342,63.8);(82.03893,6.6);(89.04065,5.5);(91.05583,60.5);(93.02981,3.6);(95.05519,7.2);(96.04506,6.1);(99.07135,3.6);(107.04857,5.3);(109.02966,8.0);(115.0526,15.6);(118.03738,4.4);(119.04574,9.9);(137.0222,100.0);(139.05765,6.3);(140.04834,7.8);(147.04047,5.9);(150.05563,4.9);(151.05339,11.6);(152.0538,8.7);(153.06177,9.1);(154.07439,4.4);(157.06116,6.3);(164.06105,8.0);(181.06746,10.1);(257.07608,11.4)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(53.03599,3.5);(65.02556,6.3);(68.99738,3.7);(77.04069,8.9);(81.03314,82.1);(89.03452,12.5);(91.05499,100.0);(92.05868,12.9);(95.04729,3.5);(101.03784,7.0);(104.06301,3.0);(106.61042,4.4);(109.02745,7.3);(110.03203,4.0);(115.0553,5.2);(116.05617,3.7);(118.03823,4.4);(119.05152,14.8);(121.05829,3.8);(137.03073,32.9);(139.05971,4.2);(140.05827,4.7);(145.03362,3.1);(147.04227,3.0);(152.02519,3.5);(164.05852,12.7);(165.07173,33.6);(181.05988,4.0);(183.05725,7.7)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(68.9977,1.2);(81.03336,9.0);(91.05534,5.7);(93.03373,1.8);(95.04861,1.9);(107.04721,1.2);(109.02957,7.0);(117.03286,1.9);(119.04746,23.4);(120.05051,3.0);(135.04362,1.3);(137.02274,100.0);(138.02534,8.5);(141.07278,1.1);(147.04288,12.8);(148.04649,1.9);(153.06653,1.1);(165.0728,3.2);(166.06726,1.1);(211.07033,2.4);(257.08353,2.2)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(119.0509,100.0);(120.0539,6.11);(135.0088,70.27);(136.0117,3.4);(153.019,3.7);(255.0668,14.51)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(81.03066,2.7);(91.0512,2.1);(109.03581,1.1);(119.04909,6.31);(123.04163,1.0);(137.02254,54.15);(138.02602,4.4);(147.04135,13.31);(148.05061,1.3);(165.06894,3.3);(211.07506,5.51);(239.07002,3.3);(242.05037,1.4);(257.08084,100.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(137.02243,1.5);(147.04549,1.4);(239.07205,1.3);(257.08099,100.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(81.03312,2.2);(91.05462,1.6);(109.02879,2.1);(117.03717,1.4);(119.04722,5.4);(123.04183,1.2);(137.02304,52.6);(138.02406,3.2);(147.04289,19.0);(165.06905,2.1);(211.07597,4.4);(239.07278,3.6);(240.07407,1.1);(242.05194,1.1);(257.08081,100.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(68.9977,1.2);(81.03336,9.01);(91.05534,5.71);(93.03373,1.8);(95.04861,1.9);(107.04721,1.2);(109.02957,7.01);(117.03286,1.9);(119.04746,23.42);(120.05051,3.0);(135.04362,1.3);(137.02274,100.0);(138.02534,8.51);(141.07278,1.1);(147.04288,12.81);(148.04649,1.9);(153.06653,1.1);(165.0728,3.2);(166.06726,1.1);(211.07033,2.4);(213.04744,1.0);(257.08353,2.2)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(53.0395,12.75);(55.9332,1.28);(56.9433,4.55);(61.0125,1.14);(62.0197,1.37);(65.0384,5.61);(68.9982,11.22);(72.9381,7.32);(77.0393,5.99);(79.0221,18.35);(81.0344,82.38);(89.0381,1.61);(91.055,52.73);(95.0488,5.91);(100.8957,1.19);(101.9231,5.64);(102.9295,6.06);(107.0493,3.24);(109.0282,12.87);(117.0332,2.17);(119.0493,34.75);(123.04,1.09);(132.9392,3.04);(134.9558,14.06);(137.0232,100.0);(141.067,1.04);(147.0434,7.28);(153.068,2.04);(163.8837,3.09);(165.069,7.32)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(81.02485,1.4);(81.03143,5.01);(91.05451,12.51);(93.03549,1.4);(95.04847,1.8);(107.05045,1.7);(109.02808,6.21);(117.03365,3.2);(119.04929,23.92);(120.05214,2.5);(123.03921,1.3);(137.02324,100.0);(138.02644,7.61);(147.04343,17.12);(148.04724,1.1);(153.06993,1.0);(163.04022,1.8);(165.06862,4.0);(182.07692,1.0);(242.05849,1.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(77.03849,1.1);(81.03182,6.51);(91.05462,6.21);(95.05206,1.8);(107.04751,2.3);(109.02843,5.11);(117.02819,1.4);(119.04809,20.32);(120.04894,1.3);(123.044,4.0);(137.02254,100.0);(138.02759,7.91);(147.04449,17.92);(148.04315,1.6);(153.06834,2.2);(165.07156,4.2);(166.07199,1.3);(169.05933,1.1);(181.06577,1.0);(211.07112,1.6);(257.08023,1.1)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(91.0077,6.06);(119.038,49.41);(134.9961,74.37);(255.0527,100.0)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(40.9952,4.73);(48.9979,1.08);(64.9929,2.64);(91.008,23.48);(93.0233,6.14);(117.0219,1.41);(119.0379,100.0);(120.0405,1.08);(134.9946,1.24)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(91.0077,21.1);(119.038,100.0);(134.996,45.57);(149.011,1.35);(255.0525,6.21)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(134.956,9.23);(137.0233,14.01);(147.0437,8.59);(178.9454,22.42);(211.0725,1.34);(239.0697,3.65);(257.0807,100.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(79.0216,1.29);(81.0352,1.39);(91.0536,1.32);(93.0333,1.22);(101.9498,1.26);(117.0331,3.32);(119.049,8.39);(123.0417,1.91);(134.956,41.2);(137.0233,100.0);(147.044,43.02);(163.0387,3.34);(165.0686,1.25);(178.9435,4.14);(211.0747,7.73);(239.0687,4.73);(242.0567,3.55);(257.0804,21.16)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(65.03852,24.8);(66.04643,4.1);(68.99511,4.4);(71.15936,3.2);(81.03345,100.0);(82.03595,5.9);(89.04053,10.4);(91.05479,91.2);(92.05737,9.2);(93.03024,5.3);(93.94395,2.9);(107.04839,5.3);(109.02983,17.5);(112.04618,4.1);(115.05798,9.7);(117.03445,6.1);(119.04677,37.5);(120.0498,3.6);(127.05446,5.3);(129.06775,3.4);(132.36978,2.9);(137.02365,49.7);(138.02638,5.8);(139.05977,7.5);(141.0654,11.0);(147.04439,5.4);(150.04646,3.1);(151.05338,7.5);(152.06136,3.4);(153.07364,3.7);(156.04991,4.2);(163.07001,6.1);(164.06274,8.0);(167.06831,7.6);(168.04782,7.3);(169.07048,4.6);(257.08612,5.1)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(137.02156,2.7);(147.04295,1.4);(239.07196,1.2);(257.08066,100.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(81.03066,2.7);(91.0512,2.1);(109.03581,1.1);(119.04909,6.3);(137.02254,54.2);(138.02602,4.4);(147.04135,13.3);(148.05061,1.3);(165.06894,3.3);(211.07506,5.5);(239.07002,3.3);(242.05037,1.4);(257.08084,100.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(77.03849,1.1);(81.03182,6.5);(91.05462,6.2);(95.05206,1.8);(107.04751,2.3);(109.02843,5.1);(117.02819,1.4);(119.04809,20.3);(120.04894,1.3);(123.044,4.0);(137.02254,100.0);(138.02759,7.9);(147.04449,17.9);(148.04315,1.6);(153.06834,2.2);(165.07156,4.2);(166.07199,1.3);(169.05933,1.1);(211.07112,1.6);(257.08023,1.1)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(69.03403978,0.0470556745);(81.03403978,0.0782999088);(93.03403978,0.0998118864);(95.04968984,0.7733239847);(111.0446045,2.107057967);(113.0602545,0.0706841087);(119.0496898,2.874937136);(121.0653399,0.6450812385);(137.023869,3.756424137);(139.0395191,0.4494485797);(145.0289544,1.021269256);(147.0446045,6.486804996);(163.0395191,1.805728454);(171.0446045,0.0599020429);(173.0602545,0.0554083368);(177.0551691,0.1066027871);(187.0395191,0.1248431958);(189.0551691,0.0721586853);(203.0708192,0.106460795);(209.0602545,0.0449417829);(211.0395191,0.0862680005);(213.0551691,0.2175725158);(215.0708192,0.2879990776);(221.0602545,0.3321070232);(225.0551691,0.2069213676);(227.0708192,0.4591418069);(229.0500838,0.3522694211);(231.0657338,0.1659853278);(239.0708192,14.39646546);(241.0500838,0.8027203773);(257.0813839,61.90630466)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(93.03403978,0.3931088435);(95.01330434,0.3280005669);(95.04968984,1.064922762);(105.0340398,0.5336190021);(111.0446045,2.660518708);(115.0183897,0.3759456557);(117.0340398,0.3802877539);(119.0496898,4.771490845);(121.0289544,0.6656646655);(121.0653399,0.899165062);(137.023869,16.66549223);(139.0395191,3.072692054);(145.0289544,1.968715878);(147.0446045,20.57068395);(163.0395191,4.696681044);(171.0446045,0.3640149013);(173.0602545,0.3553187434);(187.0395191,0.4560169227);(201.0551691,0.4254876949);(203.0708192,0.4800149138);(209.0602545,0.4713956768);(211.0395191,0.2879346846);(213.0551691,1.606324172);(215.0708192,1.605449889);(221.0602545,1.229639019);(225.0551691,0.3506032537);(227.0708192,2.148771842);(229.0500838,0.3802946484);(239.0708192,10.38293552);(241.0500838,0.4344927497);(257.0813839,19.97431635)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(51.0234751,1.792981869);(65.03912516,1.444000366);(67.01838972,3.108939564);(69.03403978,2.378022938);(77.03912516,3.147606111);(79.01838972,2.729686946);(89.03912516,5.999097594);(91.01838972,0.9421224472);(91.05477522,1.425742628);(93.03403978,4.105954246);(95.01330434,4.152498159);(95.04968984,1.19018465);(103.0547752,1.614154204);(105.0340398,2.385431609);(111.0446045,2.513102446);(115.0183897,5.46950263);(117.0340398,4.330925012);(119.0496898,9.962075995);(121.0289544,2.156009679);(121.0653399,0.9121049961);(137.023869,11.94841899);(143.0496898,0.7155582776);(145.0289544,6.101558091);(145.0653399,0.8391428194);(147.0446045,7.73034535);(163.0395191,1.736144146);(209.0602545,1.779054719);(215.0708192,1.285673038);(221.0602545,1.826627018);(239.0708192,3.266501828);(241.0500838,1.010831631)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(41.00273965,0.0659504189);(43.01838972,0.066670866);(67.01838972,0.0613148256);(91.01838972,0.081858215);(93.03403978,0.1548014059);(95.01330434,0.0640398217);(101.0391252,0.1336980404);(109.0289544,3.350319417);(111.0446045,0.059480594);(117.0340398,0.3854939922);(119.0133043,0.3296042172);(119.0496898,5.852897462);(135.008219,2.6932061);(137.023869,5.91861271);(145.0289544,1.823583453);(159.0446045,0.0708025756);(171.0446045,0.078969223);(183.0446045,0.111914899);(185.0602545,0.2496203774);(187.0395191,0.0526992198);(201.0551691,0.0751848855);(209.023869,0.0785552245);(211.0395191,0.2121588971);(213.0551691,0.5338952084);(223.0395191,0.0682325197);(225.0551691,0.5149252592);(227.0344337,0.0628029618);(229.0500838,0.2627110721);(237.0551691,4.367122772);(239.0344337,0.0842080458);(255.0657338,72.13466532)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(43.01838972,0.1472646196);(67.01838972,0.5958663441);(83.01330434,0.1831771228);(91.01838972,0.4973556591);(93.03403978,0.4719570814);(101.0391252,0.696507254);(109.0289544,9.412905509);(111.0446045,0.146788883);(117.0340398,1.311889741);(119.0133043,0.4589000118);(119.0496898,12.54774632);(135.008219,4.453144614);(137.023869,3.365071827);(143.0133043,0.4132804088);(145.0289544,7.113329302);(159.0446045,0.3819009657);(171.0446045,0.3243272335);(183.0446045,0.1555265361);(185.0602545,0.3040318216);(187.0395191,0.1661795146);(201.0551691,0.2891966714);(209.023869,0.231407365);(211.0395191,1.097140893);(213.0551691,2.88370945);(223.0395191,0.5738533947);(225.0551691,1.514411113);(227.0344337,0.4374999763);(229.0500838,0.6034382204);(237.0551691,5.07881881);(239.0344337,0.356628008);(255.0657338,43.78674533)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(39.0234751,2.331927153);(41.00273965,3.179644169);(65.00273965,5.097760588);(67.01838972,8.136592229);(69.03403978,1.248572822);(83.01330434,1.438267167);(91.01838972,5.777825402);(92.99765427,2.445653494);(93.03403978,3.375852721);(95.01330434,1.302727365);(101.0391252,1.821861887);(107.0133043,1.064239396);(109.0289544,19.34012597);(117.0340398,3.688228417);(119.0133043,2.184877989);(119.0496898,7.305116298);(135.008219,5.299743881);(137.023869,2.662699459);(145.0289544,2.463091105);(159.0446045,2.42820923);(183.0446045,1.077612873);(185.0602545,2.533790306);(187.0395191,1.118494237);(187.0759046,1.231181642);(201.0551691,0.8028568544);(209.023869,1.022958407);(211.0395191,1.414755136);(213.0551691,2.261173387);(225.0551691,1.684319499);(237.0551691,2.870568279);(255.0657338,1.389272635)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(255.06628,100.0);(255.06628,100.0);(255.06628,100.0);(255.06628,100.0);(255.06628,100.0);(255.06628,100.0);(255.06628,100.0);(255.06628,100.0);(255.06628,100.0);(255.06628,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(101.03967,8.64);(109.0295,12.15);(109.0295,12.15);(109.0295,12.15);(109.0295,12.15);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(135.00877,60.56);(135.00877,60.56);(135.00877,60.56);(135.00877,60.56);(137.02442,20.82);(137.02442,20.82);(137.02442,20.82);(137.02442,20.82);(137.02442,20.82);(137.02442,20.82);(145.0295,7.58);(201.05572,7.83);(201.05572,7.83);(227.07137,6.54);(227.07137,6.54);(227.07137,6.54);(237.05572,12.27);(237.05572,12.27);(237.05572,12.27);(237.05572,12.27);(237.05572,12.27);(237.05572,12.27);(237.05572,12.27);(237.05572,12.27);(237.05572,12.27);(237.05572,12.27);(237.05572,12.27);(255.06628,82.98);(255.06628,82.98);(255.06628,82.98);(255.06628,82.98);(255.06628,82.98);(255.06628,82.98);(255.06628,82.98);(255.06628,82.98);(255.06628,82.98);(255.06628,82.98)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00329,10.46);(43.01894,8.08);(49.00837,9.43);(51.02402,22.26);(63.02402,7.93);(65.03967,13.44);(67.01894,7.59);(67.01894,7.59);(89.03967,8.12);(91.05532,11.58);(93.03459,6.12);(93.03459,6.12);(101.03967,9.43);(109.0295,11.51);(109.0295,11.51);(109.0295,11.51);(109.0295,11.51);(117.03459,20.89);(117.03459,20.89);(117.03459,20.89);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(119.05024,100.0);(159.04515,7.31);(169.0295,5.83);(171.04515,3.79);(183.04515,4.05);(199.04007,7.0);(201.05572,11.65);(201.05572,11.65);(213.05572,4.21);(213.05572,4.21);(213.05572,4.21);(213.05572,4.21);(225.05572,6.67);(225.05572,6.67);(225.05572,6.67);(227.07137,5.07);(227.07137,5.07);(227.07137,5.07);(237.05572,10.51);(237.05572,10.51);(237.05572,10.51);(237.05572,10.51);(237.05572,10.51);(237.05572,10.51);(237.05572,10.51);(237.05572,10.51);(237.05572,10.51);(237.05572,10.51);(237.05572,10.51)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(137.02332,19.67);(137.02332,19.67);(137.02332,19.67);(137.02332,19.67);(137.02332,19.67);(147.04406,20.16);(147.04406,20.16);(147.04406,20.16);(147.04406,20.16);(239.07027,18.74);(239.07027,18.74);(239.07027,18.74);(239.07027,18.74);(239.07027,18.74);(239.07027,18.74);(239.07027,18.74);(239.07027,18.74);(239.07027,18.74);(239.07027,18.74);(239.07027,18.74);(239.07027,18.74);(239.07027,18.74);(257.08084,100.0);(257.08084,100.0);(257.08084,100.0);(257.08084,100.0);(257.08084,100.0);(257.08084,100.0);(257.08084,100.0);(257.08084,100.0);(257.08084,100.0);(257.08084,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(53.00219,8.52);(91.05423,8.77);(92.99711,13.51);(92.99711,13.51);(92.99711,13.51);(93.03349,11.31);(93.03349,11.31);(93.03349,11.31);(95.01276,13.33);(95.01276,13.33);(95.01276,13.33);(95.04914,12.08);(95.04914,12.08);(95.04914,12.08);(105.03349,18.02);(105.03349,18.02);(109.02841,46.75);(109.02841,46.75);(119.04914,31.94);(119.04914,31.94);(119.04914,31.94);(119.04914,31.94);(121.02841,11.9);(121.02841,11.9);(121.02841,11.9);(129.03349,38.88);(129.03349,38.88);(137.02332,54.54);(137.02332,54.54);(137.02332,54.54);(137.02332,54.54);(137.02332,54.54);(145.02841,52.28);(145.02841,52.28);(145.02841,52.28);(145.02841,52.28);(145.02841,52.28);(147.04406,100.0);(147.04406,100.0);(147.04406,100.0);(147.04406,100.0);(163.03897,12.41);(163.03897,12.41);(163.03897,12.41);(163.03897,12.41);(211.07536,23.07);(211.07536,23.07);(211.07536,23.07);(211.07536,23.07);(215.07027,12.65);(215.07027,12.65);(215.07027,12.65);(215.07027,12.65);(229.08592,10.8);(229.08592,10.8);(229.08592,10.8);(229.08592,10.8);(239.07027,12.76);(239.07027,12.76);(239.07027,12.76);(239.07027,12.76);(239.07027,12.76);(239.07027,12.76);(239.07027,12.76);(239.07027,12.76);(239.07027,12.76);(239.07027,12.76);(239.07027,12.76);(239.07027,12.76);(239.07027,12.76);(257.08084,50.12);(257.08084,50.12);(257.08084,50.12);(257.08084,50.12);(257.08084,50.12);(257.08084,50.12);(257.08084,50.12);(257.08084,50.12);(257.08084,50.12);(257.08084,50.12)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(43.01784,16.44);(45.03349,30.28);(65.00219,16.6);(65.03858,38.77);(67.01784,44.32);(67.01784,44.32);(69.03349,40.6);(69.03349,40.6);(71.01276,23.45);(75.02293,33.55);(77.03858,50.24);(89.03858,36.65);(91.01784,28.2);(91.01784,28.2);(91.05423,100.0);(92.99711,25.58);(92.99711,25.58);(92.99711,25.58);(93.03349,41.42);(93.03349,41.42);(93.03349,41.42);(95.01276,48.75);(95.01276,48.75);(95.01276,48.75);(101.03858,16.49);(103.05423,56.95);(109.02841,64.34);(109.02841,64.34);(111.04406,29.72);(111.04406,29.72);(111.04406,29.72);(111.04406,29.72);(117.03349,45.56);(117.03349,45.56);(117.03349,45.56);(119.04914,74.72);(119.04914,74.72);(119.04914,74.72);(119.04914,74.72);(121.02841,55.05);(121.02841,55.05);(121.02841,55.05);(129.03349,21.05);(129.03349,21.05);(137.02332,78.61);(137.02332,78.61);(137.02332,78.61);(137.02332,78.61);(137.02332,78.61);(145.02841,21.12);(145.02841,21.12);(145.02841,21.12);(145.02841,21.12);(145.02841,21.12);(165.03349,16.7);(173.05971,27.48);(211.07536,28.87);(211.07536,28.87);(211.07536,28.87);(211.07536,28.87);(213.05462,16.61);(213.05462,16.61);(213.05462,16.61);(213.05462,16.61);(215.07027,41.6);(215.07027,41.6);(215.07027,41.6);(215.07027,41.6)

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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