PhytoHub: Showing entry for 6''-O-Malonylgenistin

6''-O-Malonylgenistin

Identification

PhytoHub ID

PHUB000218

Name

6''-O-Malonylgenistin

Systematic Name

Not Available

Synonyms

6''-O-Malonyl-5,7,4'-trihydroxyisoflavone 7-O-glucoside
6''-O-Malonylgenistein 7-O-glucoside
Malonylgenistin

CAS Number

Not Available

Average Mass

518.427

Monoisotopic Mass

518.106040768

Chemical Formula

C₂₄H₂₂O₁₃

IUPAC Name

3-oxo-3-[(3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid

InChI Key

FRAUJUKWSKMNJY-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)13-8-34-15-6-12(5-14(26)19(15)20(13)30)36-24-23(33)22(32)21(31)16(37-24)9-35-18(29)7-17(27)28/h1-6,8,16,21-26,31-33H,7,9H2,(H,27,28)

SMILES

OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC3=C(C(O)=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C1O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 5.97e-01 g/l
LogS (ALOGPS): -2.94
LogP (ALOGPS): 1.34
Hydrogen Acceptors: 12
Hydrogen Donors: 6
Rotatable Bond Count: 8
Polar Surface Area: 209.51
Refractivity: 119.32289999999999
Polarizability: 49.1223827006819
Formal Charge: 0
Physiological Charge: -2
pKa (strongest basic): -3.6491030254425296
pKa (strongest acidic): 3.3721433679854553
Number of Rings: 4
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: Yes

External Links

ChEBI: 80372
FooDB (Compounds): FDB000670
PeakForestCompound: 000191

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Flavonoids
Sub-class: Isoflavones

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Isoflavonoids
Super-class: Phenylpropanoids and polyketides
Sub-class: Isoflavonoid O-glycosides
Direct Parent Name: Isoflavonoid O-glycosides
Alternative Parent Names: ["1,3-dicarbonyl compounds", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Acetals", "Benzene and substituted derivatives", "Carboxylic acid esters", "Carboxylic acids", "Chromones", "Dicarboxylic acids and derivatives", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Hydroxyisoflavonoids", "Isoflavones", "Monosaccharides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Polyols", "Pyranones and derivatives", "Secondary alcohols", "Vinylogous acids"]
External Descriptor Annotations: Not Available
Substituent Names: ["1,3-dicarbonyl compound", "1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid ester", "Chromone", "Dicarboxylic acid or derivatives", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyisoflavonoid", "Isoflavone", "Isoflavonoid o-glycoside", "Isoflavonoid-7-o-glycoside", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenolic glycoside", "Polyol", "Pyran", "Pyranone", "Secondary alcohol", "Vinylogous acid"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8450838207);(31.01783932,0.8278656504);(41.00219012,1.151267497);(44.99710422,1.188060252);(58.00492882,1.029708193);(59.01275342,2.46906243);(60.02057802,1.212538667);(71.01275342,1.187605831);(87.00766752,5.902346048);(89.02331672,1.996916628);(159.0287941,0.9252419771);(160.0366187,1.014076062);(174.0158836,1.011936663);(175.0237082,1.013769043);(176.0315328,0.8605020988);(189.0393574,0.8929096623);(205.0342715,1.086866232);(206.0420961,0.8059027017);(219.0499207,1.064440742);(249.060484,2.744071402);(270.0522679,1.821216862);(357.060484,1.167291169);(371.0761332,0.9135560539);(401.0866965,2.211899168);(414.0945211,0.958401286);(415.1023457,1.567269534);(487.087088,1.00506923);(488.0949126,1.061323594);(490.1105618,1.165512078);(500.0949126,2.157350995);(501.1027372,2.18085651)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.00219012,0.8223201801);(31.01783932,0.8372037284);(44.99710422,1.18839124);(58.00492882,0.7163110131);(59.01275342,2.340826444);(73.04679982,1.965875337);(87.00766752,3.560354856);(89.04171392,1.29854104);(131.0522772,2.23288437);(132.0601018,1.025459297);(159.0287941,0.8932850107);(160.0366187,0.9790508519);(161.0628405,0.6985170546);(175.0237082,1.171061326);(176.0315328,0.7290351248);(189.0393574,1.014777109);(205.0342715,0.8463551125);(292.0972691,0.737580355);(321.1000078,1.43239217);(471.1289683,0.7542481967);(472.1367929,0.7123557599);(501.1395316,0.8958928848);(545.1657441,1.697045262);(558.1735687,0.7352424554);(559.1813933,1.202337047);(590.1449997,0.6860840868);(644.1739602,1.168433409);(645.1817848,1.227867069);(647.1610497,4.247222151);(648.1635703,1.851859719);(649.1630541,0.7833084698)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(153.01909,1.47);(271.06055,100.0);(272.06448,19.43);(273.06818,3.06);(519.11298,38.4)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(136.06677,25.74);(151.07059,19.8);(232.05157,29.7);(270.04889,17.82);(271.0549,100.0);(273.06537,26.73);(295.05435,20.79);(519.10632,55.45)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(153.01909,1.5);(215.07375,1.0);(271.06055,100.0);(272.06448,19.42);(273.06818,3.1);(433.10825,1.0);(519.11298,38.44)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(95.0545,0.002002);(99.14758,0.002002);(108.02892,0.003003);(119.04687,0.003003);(127.03474,0.004004);(145.04805,0.002002);(147.05377,0.002002);(149.00549,0.003003);(149.02013,0.00500501);(153.01909,0.01501502);(153.03894,0.003003);(159.02083,0.002002);(159.04593,0.003003);(209.92448,0.003003);(212.07141,0.002002);(215.06282,0.003003);(215.07375,0.01001001);(216.07159,0.003003);(243.06773,0.00700701);(244.04735,0.003003);(244.06189,0.003003);(253.06163,0.002002);(254.05394,0.002002);(254.82021,0.002002);(271.02347,0.00500501);(271.06055,1.0);(271.31006,0.002002);(271.82166,0.002002);(272.03259,0.003003);(272.06448,0.19419419);(273.0527,0.00500501);(273.06818,0.03103103);(273.29568,0.003003);(274.06729,0.003003);(296.4473,0.003003);(337.91095,0.003003);(433.04984,0.002002);(433.10825,0.01001001);(433.12631,0.00600601);(434.08752,0.003003);(434.13144,0.002002);(435.12,0.002002);(444.61154,0.004004);(476.11237,0.003003);(518.95862,0.003003);(519.11298,0.38438438)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(136.06677,0.25725726);(151.07059,0.1981982);(232.05157,0.2972973);(270.04889,0.17817818);(271.0549,1.0);(271.07068,0.91091091);(273.06537,0.26726727);(295.05435,0.20820821);(519.0191,0.18818819);(519.10632,0.55455455)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(95.0545,0.00213917);(99.14758,0.00213917);(108.02892,0.00339751);(119.04687,0.00302001);(127.03474,0.00415251);(145.04805,0.00213917);(147.05377,0.00239084);(149.00549,0.00251667);(149.02013,0.00528501);(153.01909,0.01472254);(153.03894,0.00251667);(159.02083,0.00226501);(159.04593,0.00276834);(209.92448,0.00314584);(212.07141,0.00226501);(215.06282,0.00264251);(215.07375,0.00968919);(216.07159,0.00289417);(243.06773,0.00704668);(244.04735,0.00251667);(244.06189,0.00264251);(253.06163,0.00226501);(254.05394,0.00226501);(254.82021,0.00213917);(271.02347,0.00453001);(271.06055,1.0);(271.31006,0.00213917);(271.82166,0.00226501);(272.03259,0.00339751);(272.06448,0.19428715);(273.0527,0.00515918);(273.06818,0.03057758);(273.29568,0.00264251);(274.06729,0.00289417);(296.4473,0.00264251);(337.91095,0.00314584);(433.04984,0.00226501);(433.10825,0.00981502);(433.12631,0.00629168);(434.08752,0.00302001);(434.13144,0.00213917);(435.12,0.00226501);(444.61154,0.00402668);(476.11237,0.00276834);(518.95862,0.00302001);(519.11298,0.38404429)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(136.06677,0.25742574);(151.07059,0.1980198);(232.05157,0.2970297);(270.04889,0.17821782);(271.0549,1.0);(271.07068,0.91089109);(273.06537,0.26732673);(295.05435,0.20792079);(519.0191,0.18811881);(519.10632,0.55445545)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(153.019,0.015);(215.074,0.01);(271.061,1.0);(272.064,0.194);(273.068,0.031);(433.108,0.01);(519.113,0.384)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(136.067,0.257);(151.071,0.198);(232.052,0.297);(270.049,0.178);(271.055,1.0);(271.071,0.911);(273.065,0.267);(295.054,0.208);(519.019,0.188);(519.106,0.554)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.01838972,0.5256942131);(61.0289544,0.7574209026);(68.99765427,2.69460199);(71.01330434,0.5165852124);(87.00821896,6.558527317);(89.02386902,0.4669644403);(95.04968984,0.7310589284);(105.0187836,2.120530642);(159.0293483,0.3572861984);(171.0293483,0.4812963294);(189.039913,0.5778894305);(219.0504777,0.3422221021);(231.0504777,0.7986253726);(249.0610424,1.137252569);(253.0500838,0.4824595923);(255.0657338,0.9615010083);(271.0606485,31.70356386);(275.0919486,0.3595305176);(277.1075986,0.3323246596);(397.0923425,1.120872322);(413.0872571,1.04537745);(415.1029072,7.670457277);(425.072001,0.4183654854);(433.1134719,0.813870148);(455.0978218,0.3866888341);(455.0978218,0.4738413228);(473.1083865,3.257386263);(475.1240366,0.7221229789);(483.0927364,6.489623034);(501.1033011,14.7524974);(519.1138658,10.94356219)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(43.01838972,1.496767378);(61.0289544,0.6378293189);(68.99765427,2.902764058);(71.01330434,0.3610132426);(87.00821896,5.787993352);(95.04968984,0.6177453356);(105.0187836,0.4675869376);(129.0187836,0.3840321932);(145.0500838,0.3215201969);(203.0555631,0.9073872242);(229.0500838,0.6378682553);(231.0504777,1.192223603);(241.0500838,2.298990531);(249.0610424,1.257492697);(253.0500838,4.21052847);(255.0657338,0.9102060735);(271.0606485,58.96016465);(311.0555631,0.3449339639);(397.0923425,1.329550847);(415.1029072,4.328650372);(433.1134719,0.8225572444);(455.0978218,0.7139474095);(455.0978218,0.4720436382);(457.1134719,0.3311351369);(457.1134719,0.3102519549);(473.1083865,1.870243471);(475.1240366,0.6050005409);(483.0927364,1.743249402);(489.1033011,0.2793084657);(501.1033011,2.533094461);(519.1138658,0.9639195744)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(43.01838972,3.238686762);(45.03403978,0.8245324759);(61.0289544,2.65256953);(63.04460446,1.04928257);(65.03912516,0.7413397769);(68.99765427,1.819230954);(79.01838972,0.7345828855);(87.00821896,9.667755117);(89.02386902,0.925963888);(101.023869,1.203477364);(105.0187836,2.649238293);(115.0395191,0.7193206764);(119.0344337,0.8670264351);(119.0496898,3.775627263);(129.0187836,1.929171699);(135.0446045,1.188947802);(137.023869,1.063853386);(143.0344337,0.9501528844);(145.0500838,1.068729304);(153.0187836,2.111042658);(163.0606485,1.07494096);(203.0555631,1.095466721);(229.0500838,2.928652262);(241.0500838,13.63403407);(253.0500838,7.532540296);(255.0657338,2.989467314);(271.0606485,27.49234337);(273.0762985,0.7192981432);(275.0919486,1.353331148);(277.1075986,1.217806581);(353.0508716,0.7815874092)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(41.00273965,1.662755157);(59.01330434,6.885847049);(84.99256889,14.87167932);(85.0289544,0.4783236375);(87.00821896,0.3655692494);(89.02386902,0.4964101745);(101.023869,0.4358122165);(103.0031336,16.29827281);(113.023869,0.3230985767);(117.0187836,0.7235647174);(143.0344337,1.657034541);(145.0500838,0.3303815026);(159.0293483,0.4058053362);(175.0242629,0.7385180647);(189.039913,1.13867439);(219.0504777,1.465469515);(247.0453923,0.6325483133);(251.0344337,0.3984061042);(269.0449984,15.77875613);(311.0555631,1.013666553);(327.0504777,0.5432706021);(341.0661278,0.3749751492);(399.0716071,1.019415571);(413.0872571,2.180994835);(431.0978218,2.246341454);(455.0978218,1.58045527);(455.0978218,0.5244521998);(471.0927364,1.029104312);(473.1083865,7.56793138);(499.087651,3.410540482);(517.0982157,13.42192538)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(41.00273965,3.383741431);(43.01838972,0.6476319173);(59.01330434,10.9418256);(61.0289544,0.672715997);(84.99256889,10.19087499);(85.0289544,1.565105459);(87.00821896,0.5378552542);(89.02386902,0.6332045241);(93.03403978,0.5466863147);(103.0031336,18.57281631);(115.0395191,0.7658273423);(133.0500838,0.4304662011);(145.0136983,0.5157745768);(175.0606485,0.7697056434);(217.0348276,0.521036134);(219.0504777,0.8346119207);(227.0344337,0.5025494977);(251.0344337,1.579905362);(269.0449984,30.97952292);(311.0555631,0.7245904375);(327.0504777,0.5741745095);(399.0716071,0.5256596956);(413.0872571,3.237963521);(423.0563509,0.4354467687);(431.0978218,1.203004229);(455.0978218,1.753083261);(455.0978218,0.519592178);(471.0927364,0.5998685556);(473.1083865,2.70006213);(499.087651,1.776020297);(517.0982157,1.358677022)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,3.668986935);(43.01838972,1.521149663);(59.01330434,11.18598856);(61.0289544,0.5087155005);(83.01330434,0.3347099808);(84.99256889,8.699125675);(85.0289544,0.766889671);(87.00821896,0.6061422554);(93.03403978,0.9198470532);(103.0031336,12.05575136);(113.023869,0.5127749758);(115.0395191,0.7375910104);(117.0340398,5.442832233);(129.0187836,0.2999830274);(131.0133043,0.3603679761);(133.0289544,0.6714794251);(135.008219,0.7478706949);(145.0136983,0.3270328899);(151.0031336,1.845803689);(191.0555631,0.4566094574);(201.0551691,1.003794126);(217.0348276,0.3349604773);(227.0344337,6.745562369);(239.0344337,1.814746278);(251.0344337,4.996211056);(253.0136983,0.5618946379);(253.0500838,1.026829835);(269.0449984,29.87383329);(309.039913,0.8329417164);(311.0555631,0.5072757482);(339.0504777,0.6322984366)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(145.04954,5.52);(145.04954,5.52);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(401.08671,4.42);(401.08671,4.42);(401.08671,4.42);(401.08671,4.42);(401.08671,4.42);(401.08671,4.42);(401.08671,4.42);(415.10236,11.13);(415.10236,11.13);(415.10236,11.13);(415.10236,11.13);(415.10236,11.13);(415.10236,11.13);(415.10236,11.13);(415.10236,11.13);(415.10236,11.13);(415.10236,11.13);(415.10236,11.13);(415.10236,11.13);(415.10236,11.13);(415.10236,11.13);(415.10236,11.13);(415.10236,11.13);(415.10236,11.13);(415.10236,11.13);(415.10236,11.13);(433.11292,9.19);(433.11292,9.19);(433.11292,9.19);(433.11292,9.19);(433.11292,9.19);(433.11292,9.19);(433.11292,9.19);(433.11292,9.19);(433.11292,9.19);(433.11292,9.19);(433.11292,9.19);(433.11292,9.19);(433.11292,9.19);(459.09219,3.89);(459.09219,3.89);(459.09219,3.89);(459.09219,3.89);(491.1184,3.99);(491.1184,3.99);(491.1184,3.99);(491.1184,3.99);(491.1184,3.99);(491.1184,3.99);(501.10275,24.22);(501.10275,24.22);(501.10275,24.22);(501.10275,24.22);(501.10275,24.22);(501.10275,24.22);(501.10275,24.22);(501.10275,24.22);(501.10275,24.22);(501.10275,24.22);(501.10275,24.22);(501.10275,24.22);(501.10275,24.22);(519.11332,89.24);(519.11332,89.24);(519.11332,89.24);(519.11332,89.24);(519.11332,89.24);(519.11332,89.24);(519.11332,89.24);(519.11332,89.24);(519.11332,89.24);(519.11332,89.24);(519.11332,89.24);(519.11332,89.24);(519.11332,89.24);(519.11332,89.24);(519.11332,89.24);(519.11332,89.24);(519.11332,89.24);(519.11332,89.24)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(71.01276,2.91);(71.01276,2.91);(71.01276,2.91);(71.01276,2.91);(87.00767,2.94);(103.03897,4.37);(103.03897,4.37);(103.03897,4.37);(103.03897,4.37);(131.03389,3.8);(131.03389,3.8);(143.03389,9.57);(143.03389,9.57);(145.04954,6.36);(145.04954,6.36);(147.0288,5.56);(159.0288,5.54);(159.0288,5.54);(159.0288,5.54);(161.04445,3.14);(161.04445,3.14);(161.04445,3.14);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(313.07066,6.58);(315.08631,4.67);(357.06049,3.39);(359.07614,6.96);(371.07614,2.92);(371.07614,2.92);(371.07614,2.92);(373.09179,10.5);(373.09179,10.5);(373.09179,10.5);(373.09179,10.5);(387.07106,2.98);(389.08671,15.73);(397.09179,3.66);(397.09179,3.66);(397.09179,3.66);(397.09179,3.66);(397.09179,3.66);(397.09179,3.66);(397.09179,3.66);(401.08671,4.52);(401.08671,4.52);(401.08671,4.52);(401.08671,4.52);(401.08671,4.52);(401.08671,4.52);(401.08671,4.52);(413.08671,6.9);(413.08671,6.9);(413.08671,6.9);(413.08671,6.9);(415.10236,51.85);(415.10236,51.85);(415.10236,51.85);(415.10236,51.85);(415.10236,51.85);(415.10236,51.85);(415.10236,51.85);(415.10236,51.85);(415.10236,51.85);(415.10236,51.85);(415.10236,51.85);(415.10236,51.85);(415.10236,51.85);(415.10236,51.85);(415.10236,51.85);(415.10236,51.85);(415.10236,51.85);(415.10236,51.85);(415.10236,51.85);(433.11292,19.08);(433.11292,19.08);(433.11292,19.08);(433.11292,19.08);(433.11292,19.08);(433.11292,19.08);(433.11292,19.08);(433.11292,19.08);(433.11292,19.08);(433.11292,19.08);(433.11292,19.08);(433.11292,19.08);(433.11292,19.08);(473.10784,2.97);(473.10784,2.97);(473.10784,2.97);(473.10784,2.97);(501.10275,2.7);(501.10275,2.7);(501.10275,2.7);(501.10275,2.7);(501.10275,2.7);(501.10275,2.7);(501.10275,2.7);(501.10275,2.7);(501.10275,2.7);(501.10275,2.7);(501.10275,2.7);(501.10275,2.7);(501.10275,2.7);(519.11332,4.43);(519.11332,4.43);(519.11332,4.43);(519.11332,4.43);(519.11332,4.43);(519.11332,4.43);(519.11332,4.43);(519.11332,4.43);(519.11332,4.43);(519.11332,4.43);(519.11332,4.43);(519.11332,4.43);(519.11332,4.43);(519.11332,4.43);(519.11332,4.43);(519.11332,4.43);(519.11332,4.43);(519.11332,4.43)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.00219,11.73);(43.01784,10.68);(44.99711,5.29);(47.01276,8.38);(57.03349,4.22);(61.02841,6.46);(61.02841,6.46);(68.99711,6.64);(71.01276,26.09);(71.01276,26.09);(71.01276,26.09);(71.01276,26.09);(73.02841,8.02);(73.02841,8.02);(75.04406,5.35);(75.04406,5.35);(87.00767,8.0);(101.02332,6.35);(101.02332,6.35);(103.03897,5.41);(103.03897,5.41);(103.03897,5.41);(103.03897,5.41);(133.04954,6.6);(133.04954,6.6);(133.04954,6.6);(143.03389,4.38);(143.03389,4.38);(163.0601,6.59);(163.0601,6.59);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(271.0601,100.0);(313.07066,6.91);(359.07614,4.73);(373.09179,7.18);(373.09179,7.18);(373.09179,7.18);(373.09179,7.18);(401.07145,4.09);(401.08671,4.66);(401.08671,4.66);(401.08671,4.66);(401.08671,4.66);(401.08671,4.66);(401.08671,4.66);(401.08671,4.66);(403.10236,4.46);(403.10236,4.46);(403.10236,4.46);(403.10236,4.46);(403.10236,4.46);(403.10236,4.46);(413.08671,4.07);(413.08671,4.07);(413.08671,4.07);(413.08671,4.07);(415.10236,7.08);(415.10236,7.08);(415.10236,7.08);(415.10236,7.08);(415.10236,7.08);(415.10236,7.08);(415.10236,7.08);(415.10236,7.08);(415.10236,7.08);(415.10236,7.08);(415.10236,7.08);(415.10236,7.08);(415.10236,7.08);(415.10236,7.08);(415.10236,7.08);(415.10236,7.08);(415.10236,7.08);(415.10236,7.08);(415.10236,7.08);(459.09219,3.94);(459.09219,3.94);(459.09219,3.94);(459.09219,3.94);(475.12349,4.6);(475.12349,4.6);(475.12349,4.6);(475.12349,4.6);(491.1184,6.87);(491.1184,6.87);(491.1184,6.87);(491.1184,6.87);(491.1184,6.87);(491.1184,6.87);(501.10275,6.07);(501.10275,6.07);(501.10275,6.07);(501.10275,6.07);(501.10275,6.07);(501.10275,6.07);(501.10275,6.07);(501.10275,6.07);(501.10275,6.07);(501.10275,6.07);(501.10275,6.07);(501.10275,6.07);(501.10275,6.07);(519.11332,6.06);(519.11332,6.06);(519.11332,6.06);(519.11332,6.06);(519.11332,6.06);(519.11332,6.06);(519.11332,6.06);(519.11332,6.06);(519.11332,6.06);(519.11332,6.06);(519.11332,6.06);(519.11332,6.06);(519.11332,6.06);(519.11332,6.06);(519.11332,6.06);(519.11332,6.06);(519.11332,6.06);(519.11332,6.06)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(41.00329,6.32);(59.01385,15.46);(59.01385,15.46);(103.00368,5.79);(143.03498,6.79);(143.03498,6.79);(201.04046,10.23);(203.05611,6.82);(203.05611,6.82);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(271.0612,7.24);(411.07216,5.5);(413.08781,23.73);(413.08781,23.73);(413.08781,23.73);(413.08781,23.73);(413.08781,23.73);(413.08781,23.73);(413.08781,23.73);(413.08781,23.73);(413.08781,23.73);(413.08781,23.73);(413.08781,23.73);(413.08781,23.73);(431.09837,26.43);(431.09837,26.43);(431.09837,26.43);(431.09837,26.43);(431.09837,26.43);(431.09837,26.43);(431.09837,26.43);(431.09837,26.43);(431.09837,26.43);(431.09837,26.43);(455.09837,25.12);(455.09837,25.12);(455.09837,25.12);(455.09837,25.12);(455.09837,25.12);(455.09837,25.12);(471.09329,17.38);(471.09329,17.38);(471.09329,17.38);(471.09329,17.38);(471.09329,17.38);(471.09329,17.38);(471.09329,17.38);(471.09329,17.38);(471.09329,17.38);(471.09329,17.38);(473.10894,89.22);(473.10894,89.22);(473.10894,89.22);(473.10894,89.22);(473.10894,89.22);(473.10894,89.22);(473.10894,89.22);(473.10894,89.22);(473.10894,89.22);(473.10894,89.22);(473.10894,89.22);(473.10894,89.22);(473.10894,89.22);(473.10894,89.22);(517.09876,22.2);(517.09876,22.2);(517.09876,22.2);(517.09876,22.2);(517.09876,22.2);(517.09876,22.2);(517.09876,22.2);(517.09876,22.2);(517.09876,22.2);(517.09876,22.2);(517.09876,22.2);(517.09876,22.2);(517.09876,22.2);(517.09876,22.2);(517.09876,22.2);(517.09876,22.2);(517.09876,22.2);(517.09876,22.2);(517.09876,22.2);(517.09876,22.2)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(41.00329,15.34);(59.01385,27.2);(59.01385,27.2);(89.02442,4.19);(89.02442,4.19);(191.05611,2.07);(191.05611,2.07);(227.03498,3.22);(227.03498,3.22);(241.05063,2.1);(241.05063,2.1);(241.05063,2.1);(253.05063,3.28);(253.05063,3.28);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(269.04555,100.0);(271.0612,4.51);(401.08781,4.79);(401.08781,4.79);(401.08781,4.79);(401.08781,4.79);(401.08781,4.79);(401.08781,4.79);(401.08781,4.79);(413.08781,11.13);(413.08781,11.13);(413.08781,11.13);(413.08781,11.13);(413.08781,11.13);(413.08781,11.13);(413.08781,11.13);(413.08781,11.13);(413.08781,11.13);(413.08781,11.13);(413.08781,11.13);(413.08781,11.13);(431.09837,5.29);(431.09837,5.29);(431.09837,5.29);(431.09837,5.29);(431.09837,5.29);(431.09837,5.29);(431.09837,5.29);(431.09837,5.29);(431.09837,5.29);(431.09837,5.29);(445.11402,2.04);(445.11402,2.04);(453.08272,2.83);(453.08272,2.83);(453.08272,2.83);(455.09837,7.02);(455.09837,7.02);(455.09837,7.02);(455.09837,7.02);(455.09837,7.02);(455.09837,7.02);(471.09329,5.09);(471.09329,5.09);(471.09329,5.09);(471.09329,5.09);(471.09329,5.09);(471.09329,5.09);(471.09329,5.09);(471.09329,5.09);(471.09329,5.09);(471.09329,5.09);(473.10894,5.2);(473.10894,5.2);(473.10894,5.2);(473.10894,5.2);(473.10894,5.2);(473.10894,5.2);(473.10894,5.2);(473.10894,5.2);(473.10894,5.2);(473.10894,5.2);(473.10894,5.2);(473.10894,5.2);(473.10894,5.2);(473.10894,5.2);(499.0882,2.37);(499.0882,2.37);(499.0882,2.37);(499.0882,2.37);(499.0882,2.37);(499.0882,2.37)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,100.0);(43.01894,9.99);(59.01385,12.41);(59.01385,12.41);(68.9982,21.72);(68.9982,21.72);(71.01385,4.59);(71.01385,4.59);(117.03459,2.93);(133.0295,6.54);(201.05572,7.17);(225.05572,3.8);(225.05572,3.8);(227.03498,22.88);(227.03498,22.88);(239.03498,4.06);(241.05063,5.28);(241.05063,5.28);(241.05063,5.28);(269.04555,42.73);(269.04555,42.73);(269.04555,42.73);(269.04555,42.73);(269.04555,42.73);(269.04555,42.73);(269.04555,42.73);(269.04555,42.73);(269.04555,42.73);(431.09837,5.2);(431.09837,5.2);(431.09837,5.2);(431.09837,5.2);(431.09837,5.2);(431.09837,5.2);(431.09837,5.2);(431.09837,5.2);(431.09837,5.2);(431.09837,5.2)

Food Sources

	Name	Group
	Soy bean	Soy and soy products		Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	6''-O-Malonylgenistin		Genistein	human	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₅H₁₀O₅	270.052823422

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for 6''-O-Malonylgenistin