6''-O-Malonyldaidzin
precursor
Showing entry for 6''-O-Malonyldaidzin
Identification
- PhytoHub ID
- PHUB000217
- Name
- 6''-O-Malonyldaidzin
- Systematic Name
- Not Available
- Synonyms
- 6''-O-Malonyl-7,4'-dihydroxyisoflavone 7-O-glucoside
- 6''-O-Malonyldaidzein 7-O-glucoside
- Malonyldaidzin
- CAS Number
- Not Available
- Average Mass
- 502.428
- Monoisotopic Mass
- 502.111126148
- Chemical Formula
- C24H22O12
- IUPAC Name
- 3-oxo-3-[(3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid
- InChI Key
- MTXMHWSVSZKYBT-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27)
- SMILES
OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C1O
- Structure
Structure for 6''-O-Malonyldaidzin
Calculated Properties
- Solubility (ALOGPS)
- 3.62e-01 g/l
- LogS (ALOGPS)
- -3.14
- LogP (ALOGPS)
- 0.80
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 8
- Polar Surface Area
- 189.28
- Refractivity
- 117.34200000000001
- Polarizability
- 48.18222776303209
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6491030253773293
- pKa (strongest acidic)
- 3.37960620279767
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
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", "Acetals", "Benzene and substituted derivatives", "Carboxylic acid esters", "Carboxylic acids", "Chromones", "Dicarboxylic acids and derivatives", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Isoflavones", "Monosaccharides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Polyols", "Pyranones and derivatives", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1,3-dicarbonyl compound", "1-benzopyran", "1-hydroxy-2-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", "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"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (29.00219012,0.807099483);(41.00219012,1.100949693);(44.99710422,1.135447406);(58.00492882,0.9834254656);(59.01275342,2.357995233);(60.02057802,1.158038182);(71.01275342,1.135699808);(87.00766752,5.639684613);(89.02331672,1.907160377);(159.0287941,0.8836547371);(160.0366187,0.9684959591);(174.0158836,0.9664527205);(175.0237082,0.9667969179);(176.0315328,0.8205367237);(189.0393574,0.8527756764);(205.0342715,1.038014398);(219.0499207,1.016596877);(226.0624397,1.005186801);(249.060484,3.163012643);(254.0573538,1.818418168);(341.0655699,1.117065026);(355.0812191,0.8742312252);(385.0917824,2.116638799);(398.099607,0.9171090646);(399.1074316,1.499744183);(471.0921739,1.024186582);(472.0999985,1.128025651);(473.1078231,0.8571758538);(474.1156477,1.059253999);(484.0999985,2.064272408);(485.1078231,2.116505878) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (44.99710422,0.8363586412);(59.01275342,1.27012904);(73.04679982,2.22111257);(87.00766752,3.244254265);(89.04171392,0.9483042745);(131.0522772,1.140649256);(132.0601018,0.7018793777);(146.0209695,0.7515075395);(161.0628405,0.721004029);(203.091801,1.149241172);(204.0996256,0.82607827);(231.0683179,0.7923283772);(232.0761425,1.049837873);(233.1023643,1.473935619);(248.0710566,0.7942660685);(254.0573538,2.107937612);(255.0651784,0.7710592677);(334.1262296,0.6874553442);(349.1133191,0.7109237546);(350.1211437,0.7843387623);(363.1289683,0.7907938641);(393.1395316,2.460338272);(529.17083,2.37088619);(530.1732698,0.9489717872);(542.1786546,0.7128922109);(543.1864792,1.165787754);(557.1473469,1.064035458);(629.1868707,0.7435257937);(631.1661356,4.118906778);(632.1686547,1.794367883);(633.1681107,0.7505644) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (129.06929,1.0);(182.0708,1.0);(199.0896,1.37);(255.06494,100.0);(256.06931,19.5);(383.11469,1.07);(501.68921,1.14);(503.11765,15.22) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (137.01987,1.1);(199.0797,1.83);(255.06502,100.0);(256.06805,20.5);(257.06827,1.39);(503.11795,25.42) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (109.01908,1.07);(127.03531,2.39);(199.07643,2.2);(254.06767,1.22);(255.06581,100.0);(256.07199,11.33);(279.07071,1.25);(297.08591,1.41);(417.14655,1.47);(503.11307,32.48) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (109.01908,0.01101101);(109.03025,0.00700701);(127.03531,0.02402402);(128.03954,0.00700701);(129.06261,0.00600601);(137.01692,0.00500501);(137.02713,0.00600601);(138.02496,0.00600601);(145.02664,0.00600601);(145.04832,0.00600601);(157.06978,0.00700701);(181.06964,0.00600601);(188.91875,0.00600601);(193.06735,0.00700701);(199.07643,0.02202202);(206.13365,0.00600601);(213.04041,0.00900901);(232.97632,0.00600601);(237.05438,0.00600601);(253.08206,0.00600601);(254.06767,0.01201201);(255.03152,0.00600601);(255.06581,1.0);(255.28644,0.00500501);(256.06143,0.0950951);(256.07199,0.11311311);(257.06915,0.00600601);(274.86066,0.00600601);(279.01053,0.00500501);(279.07071,0.01301301);(293.0798,0.00700701);(297.06503,0.00600601);(297.08591,0.01401401);(302.90576,0.00600601);(313.28851,0.00500501);(371.70108,0.00600601);(381.08325,0.00500501);(385.06305,0.00700701);(417.11768,0.00600601);(417.14655,0.01501502);(418.13358,0.00600601);(485.01364,0.00600601);(485.09943,0.00600601);(486.08853,0.00600601);(503.05219,0.00600601);(503.11307,0.32432432);(503.13071,0.18518519) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (81.35095,0.004004);(137.01987,0.01101101);(161.20979,0.004004);(165.06807,0.004004);(181.07088,0.00500501);(182.07343,0.00900901);(199.06888,0.00800801);(199.0797,0.01801802);(200.07356,0.00800801);(221.71725,0.00600601);(227.08153,0.00500501);(237.05414,0.004004);(249.54893,0.00500501);(254.04643,0.00500501);(254.12112,0.004004);(255.06502,1.0);(256.06805,0.20520521);(257.06827,0.01401401);(258.07468,0.004004);(260.04584,0.00900901);(285.13998,0.004004);(320.74225,0.00500501);(323.12964,0.004004);(325.00488,0.004004);(399.11237,0.004004);(406.92783,0.00500501);(445.06116,0.004004);(459.15042,0.004004);(503.08035,0.00800801);(503.11795,0.25425425) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (129.06929,0.01001001);(129.07874,0.00800801);(137.02838,0.00800801);(182.0708,0.01001001);(193.82265,0.00700701);(195.0939,0.00600601);(199.0291,0.00600601);(199.06668,0.01001001);(199.0896,0.01401401);(209.06703,0.00600601);(219.14702,0.00600601);(227.07843,0.00600601);(237.05934,0.00900901);(255.01482,0.00600601);(255.06494,1.0);(256.06931,0.1951952);(256.09857,0.00600601);(257.05829,0.00700701);(257.06781,0.00600601);(282.61292,0.00900901);(302.164,0.00800801);(361.03885,0.00700701);(383.11469,0.01101101);(501.68921,0.01101101);(503.08322,0.02202202);(503.11765,0.15215215);(503.13544,0.03903904) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (129.06929,0.0100368);(129.07874,0.00802944);(137.02838,0.00769488);(182.0708,0.0100368);(193.82265,0.0066912);(195.0939,0.00568752);(199.0291,0.00635664);(199.06668,0.0100368);(199.0896,0.01371696);(209.06703,0.00602208);(219.14702,0.00568752);(227.07843,0.00568752);(237.05934,0.00869856);(255.01482,0.00568752);(255.06494,1.0);(256.06931,0.19504851);(256.09857,0.00602208);(257.05829,0.00702576);(257.06781,0.00635664);(282.61292,0.00936768);(302.164,0.00769488);(361.03885,0.0066912);(383.11469,0.01070592);(501.68921,0.01137504);(503.08322,0.0217464);(503.11765,0.15222482);(503.13544,0.03880897) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (81.35095,0.00388571);(137.01987,0.01097143);(161.20979,0.00411429);(165.06807,0.00388571);(181.07088,0.00457143);(182.07343,0.00937143);(199.06888,0.00777143);(199.0797,0.01828571);(200.07356,0.008);(221.71725,0.00617143);(227.08153,0.0048);(237.05414,0.00388571);(249.54893,0.00457143);(254.04643,0.00548571);(254.12112,0.00388571);(255.06502,1.0);(256.06805,0.20502857);(257.06827,0.01394286);(258.07468,0.00411429);(260.04584,0.00937143);(285.13998,0.00411429);(320.74225,0.0048);(323.12964,0.00388571);(325.00488,0.00388571);(399.11237,0.00434286);(406.92783,0.00457143);(445.06116,0.00411429);(459.15042,0.00388571);(503.08035,0.00822857);(503.11795,0.25417143) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (109.01908,0.01071319);(109.03025,0.00673401);(127.03531,0.02387511);(128.03954,0.00734619);(129.06261,0.00612182);(137.01692,0.00520355);(137.02713,0.00550964);(138.02496,0.00612182);(145.02664,0.00612182);(145.04832,0.00642792);(157.06978,0.0070401);(181.06964,0.00550964);(188.91875,0.00581573);(193.06735,0.00734619);(199.07643,0.02203857);(206.13365,0.00642792);(213.04041,0.00887665);(232.97632,0.00550964);(237.05438,0.00550964);(253.08206,0.00550964);(254.06767,0.01224365);(255.03152,0.00642792);(255.06581,1.0);(255.28644,0.00520355);(256.06143,0.09488828);(256.07199,0.11325375);(257.06915,0.00550964);(274.86066,0.00642792);(279.01053,0.00520355);(279.07071,0.01254974);(293.0798,0.00734619);(297.06503,0.00550964);(297.08591,0.0140802);(302.90576,0.00550964);(313.28851,0.00520355);(371.70108,0.00550964);(381.08325,0.00520355);(385.06305,0.0070401);(417.11768,0.00612182);(417.14655,0.01469238);(418.13358,0.00642792);(485.01364,0.00612182);(485.09943,0.00550964);(486.08853,0.00550964);(503.05219,0.00612182);(503.11307,0.32476278);(503.13071,0.18487909) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (129.069,0.01);(182.071,0.01);(199.067,0.01);(199.09,0.014);(255.065,1.0);(256.069,0.195);(383.115,0.011);(501.689,0.011);(503.083,0.022);(503.118,0.152);(503.135,0.039) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (137.02,0.011);(199.08,0.018);(255.065,1.0);(256.068,0.205);(257.068,0.014);(503.118,0.254) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (109.019,0.011);(127.035,0.024);(199.076,0.022);(254.068,0.012);(255.066,1.0);(256.061,0.095);(256.072,0.113);(279.071,0.013);(297.086,0.014);(417.147,0.015);(503.113,0.325);(503.131,0.185) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01838972,0.7377582497);(61.0289544,0.5401346836);(68.99765427,1.314933777);(87.00821896,7.239737852);(89.02386902,0.4832785589);(95.04968984,0.6747666647);(105.0187836,1.717210492);(111.008219,0.5181990772);(141.0187836,0.4615048355);(171.0293483,0.7312708296);(189.039913,0.4378375218);(231.0504777,0.5993043899);(239.0708192,0.8280046216);(249.0610424,1.024210587);(255.0657338,29.38649806);(259.097034,0.331755672);(381.0974279,0.7815392521);(381.0974279,0.4026248457);(397.0923425,1.002809973);(399.1079926,0.3477194593);(399.1079926,7.102603398);(409.0770864,0.3382123357);(417.1185573,0.8031653635);(439.1029072,0.5733644302);(457.1134719,2.574429916);(459.1291219,0.565117442);(467.0978218,5.850864245);(467.0978218,2.848326599);(485.1083865,2.928296112);(485.1083865,19.10672759);(503.1189512,7.747793167) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,1.610647299);(61.0289544,0.6152745011);(68.99765427,2.084460154);(71.01330434,0.3658651487);(87.00821896,6.178898498);(95.04968984,0.6208164718);(105.0187836,0.4570821802);(129.0187836,0.3565124099);(203.0555631,0.9318493022);(213.0551691,0.6290266058);(225.0551691,2.459085265);(231.0504777,0.9769104257);(239.0708192,0.8767415502);(249.0610424,1.265311106);(255.0657338,62.71962351);(295.0606485,0.3341692527);(381.0974279,0.7261290443);(381.0974279,0.5817871191);(399.1079926,0.4711277825);(399.1079926,4.206216213);(417.1185573,0.9114196723);(439.1029072,0.7998527253);(439.1029072,0.3670046253);(441.1185573,0.5086530721);(457.1134719,1.79549339);(459.1291219,0.5801519146);(467.0978218,1.401134692);(467.0978218,0.9429878724);(485.1083865,0.648848062);(485.1083865,2.671205439);(503.1189512,0.9057146945) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,3.301280185);(61.0289544,2.531513091);(63.04460446,1.493482908);(65.03912516,0.7266662512);(79.01838972,0.8621584361);(87.00821896,9.841267082);(89.02386902,0.947200043);(95.04968984,0.6967136229);(101.023869,1.314298437);(105.0187836,2.622834252);(115.0395191,0.747609733);(119.0344337,0.8586384016);(119.0496898,4.371650233);(121.0289544,1.248613587);(129.0187836,1.825600492);(135.0446045,1.395433243);(137.023869,2.371071621);(143.0344337,0.9628232113);(145.0500838,1.06485291);(163.0606485,1.070165613);(187.0395191,0.829268415);(203.0555631,1.087518531);(213.0551691,4.043255884);(225.0551691,15.91380188);(227.0344337,0.7876919794);(229.0500838,0.7638732577);(239.0708192,2.943489805);(255.0657338,30.08562717);(257.0813839,0.7199309835);(259.097034,1.352790731);(261.112684,1.218878011) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.00273965,2.302906559);(59.01330434,5.857562325);(68.99765427,0.4505887429);(84.99256889,14.6943496);(85.0289544,0.4647240222);(87.00821896,0.3614572398);(89.02386902,0.4779156769);(101.023869,0.4077332149);(103.0031336,15.8222812);(117.0187836,0.6942049553);(143.0344337,1.625787868);(159.0293483,0.389805371);(171.0293483,0.6755220336);(175.0242629,0.7081898589);(189.039913,1.091459633);(219.0504777,1.410451914);(247.0453923,0.6057347281);(253.0500838,15.95745198);(295.0606485,1.003592172);(311.0555631,0.5223886411);(325.0712131,0.3605964655);(383.0766924,1.018765706);(397.0923425,2.155006762);(415.1029072,2.121021355);(439.1029072,1.702572582);(455.0978218,0.9878487015);(457.1134719,7.282292762);(471.0927364,0.3690030197);(483.0927364,5.24404058);(483.0927364,0.5818365681);(501.1033011,12.65290776) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00273965,4.018535428);(43.01838972,0.5764548495);(59.01330434,13.88849909);(61.0289544,0.6544188067);(68.99765427,0.5648951327);(84.99256889,9.513132825);(85.0289544,1.534854718);(87.00821896,0.483770142);(89.02386902,0.6143246622);(93.03403978,0.5306892458);(103.0031336,15.17864847);(113.023869,0.6464392958);(115.0395191,0.7482582432);(145.0136983,0.5006674026);(175.0606485,0.7565564203);(211.0395191,0.4365328457);(217.0348276,0.5057748473);(219.0504777,0.8108232569);(253.0500838,32.14444407);(295.0606485,0.7173494463);(311.0555631,0.55640984);(383.0766924,0.5522613259);(397.0923425,3.321880682);(407.0614363,0.4226924172);(415.1029072,1.081361262);(439.1029072,1.851298941);(455.0978218,0.5798971761);(457.1134719,2.612062066);(471.0927364,0.3933159034);(483.0927364,2.513748798);(501.1033011,1.290002387) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,5.258185877);(43.01838972,1.507803545);(59.01330434,12.81377124);(61.0289544,0.4988025222);(67.01838972,0.3239674844);(84.99256889,7.296773209);(85.0289544,0.7669550823);(87.00821896,0.5223337292);(93.03403978,0.9028246473);(103.0031336,10.99309978);(113.023869,0.5216364177);(115.0395191,0.7222444645);(117.0340398,7.130092223);(119.0133043,0.9493362098);(129.0187836,0.3004002546);(131.0133043,0.4574458806);(133.0289544,0.8523662402);(135.008219,2.343036423);(145.0136983,0.3209772039);(191.0555631,0.448154395);(195.0446045,0.51507487);(211.0395191,4.16863638);(217.0348276,0.3287579957);(223.0395191,2.303612597);(225.0551691,1.279961734);(227.0344337,0.5540001165);(237.0551691,1.05249527);(253.0500838,32.84452156);(293.0449984,0.8940021782);(295.0606485,0.5081403335);(323.0555631,0.6205901318) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.00329,5.84);(59.01385,13.63);(59.01385,13.63);(143.03498,39.82);(143.03498,39.82);(159.0299,13.85);(159.0299,13.85);(161.04555,14.74);(161.04555,14.74);(197.00916,6.39);(201.04046,45.22);(203.05611,15.59);(203.05611,15.59);(240.99899,9.67);(247.04594,7.1);(247.04594,7.1);(247.04594,7.1);(247.04594,7.1);(247.04594,7.1);(247.04594,7.1);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(397.09289,14.69);(397.09289,14.69);(397.09289,14.69);(397.09289,14.69);(397.09289,14.69);(397.09289,14.69);(397.09289,14.69);(397.09289,14.69);(397.09289,14.69);(397.09289,14.69);(397.09289,14.69);(415.10346,13.49);(415.10346,13.49);(415.10346,13.49);(415.10346,13.49);(415.10346,13.49);(415.10346,13.49);(415.10346,13.49);(415.10346,13.49);(439.10346,16.06);(439.10346,16.06);(439.10346,16.06);(439.10346,16.06);(439.10346,16.06);(455.09837,10.96);(455.09837,10.96);(455.09837,10.96);(455.09837,10.96);(455.09837,10.96);(455.09837,10.96);(455.09837,10.96);(455.09837,10.96);(455.09837,10.96);(455.09837,10.96);(455.09837,10.96);(457.11402,55.0);(457.11402,55.0);(457.11402,55.0);(457.11402,55.0);(457.11402,55.0);(457.11402,55.0);(457.11402,55.0);(457.11402,55.0);(457.11402,55.0);(457.11402,55.0);(457.11402,55.0);(457.11402,55.0);(457.11402,55.0);(457.11402,55.0);(457.11402,55.0);(501.10385,15.55);(501.10385,15.55);(501.10385,15.55);(501.10385,15.55);(501.10385,15.55);(501.10385,15.55);(501.10385,15.55);(501.10385,15.55);(501.10385,15.55);(501.10385,15.55);(501.10385,15.55);(501.10385,15.55);(501.10385,15.55);(501.10385,15.55);(501.10385,15.55);(501.10385,15.55);(501.10385,15.55);(501.10385,15.55);(501.10385,15.55);(501.10385,15.55) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (41.00329,18.19);(59.01385,32.9);(59.01385,32.9);(89.02442,5.32);(89.02442,5.32);(225.05572,2.89);(225.05572,2.89);(225.05572,2.89);(225.05572,2.89);(225.05572,2.89);(225.05572,2.89);(225.05572,2.89);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(259.09758,2.94);(325.07176,2.39);(367.08233,2.29);(367.08233,2.29);(367.08233,2.29);(367.08233,2.29);(379.04594,2.32);(385.09289,5.3);(385.09289,5.3);(385.09289,5.3);(385.09289,5.3);(385.09289,5.3);(385.09289,5.3);(397.09289,14.93);(397.09289,14.93);(397.09289,14.93);(397.09289,14.93);(397.09289,14.93);(397.09289,14.93);(397.09289,14.93);(397.09289,14.93);(397.09289,14.93);(397.09289,14.93);(397.09289,14.93);(415.10346,4.99);(415.10346,4.99);(415.10346,4.99);(415.10346,4.99);(415.10346,4.99);(415.10346,4.99);(415.10346,4.99);(415.10346,4.99);(437.08781,3.47);(437.08781,3.47);(437.08781,3.47);(439.10346,9.98);(439.10346,9.98);(439.10346,9.98);(439.10346,9.98);(439.10346,9.98);(455.09837,6.83);(455.09837,6.83);(455.09837,6.83);(455.09837,6.83);(455.09837,6.83);(455.09837,6.83);(455.09837,6.83);(455.09837,6.83);(455.09837,6.83);(455.09837,6.83);(455.09837,6.83);(457.11402,5.47);(457.11402,5.47);(457.11402,5.47);(457.11402,5.47);(457.11402,5.47);(457.11402,5.47);(457.11402,5.47);(457.11402,5.47);(457.11402,5.47);(457.11402,5.47);(457.11402,5.47);(457.11402,5.47);(457.11402,5.47);(457.11402,5.47);(457.11402,5.47);(483.09329,2.57);(483.09329,2.57);(483.09329,2.57);(483.09329,2.57);(483.09329,2.57);(483.09329,2.57) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,100.0);(43.01894,11.35);(59.01385,14.34);(59.01385,14.34);(68.9982,24.2);(68.9982,24.2);(71.01385,5.56);(71.01385,5.56);(117.03459,2.82);(119.05024,3.06);(133.0295,5.83);(211.04007,5.14);(223.04007,4.24);(225.05572,19.96);(225.05572,19.96);(225.05572,19.96);(225.05572,19.96);(225.05572,19.96);(225.05572,19.96);(225.05572,19.96);(253.05063,43.71);(253.05063,43.71);(253.05063,43.71);(253.05063,43.71);(253.05063,43.71);(253.05063,43.71);(253.05063,43.71);(501.10385,4.04);(501.10385,4.04);(501.10385,4.04);(501.10385,4.04);(501.10385,4.04);(501.10385,4.04);(501.10385,4.04);(501.10385,4.04);(501.10385,4.04);(501.10385,4.04);(501.10385,4.04);(501.10385,4.04);(501.10385,4.04);(501.10385,4.04);(501.10385,4.04);(501.10385,4.04);(501.10385,4.04);(501.10385,4.04);(501.10385,4.04);(501.10385,4.04) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(399.10744,3.34);(399.10744,3.34);(399.10744,3.34);(399.10744,3.34);(399.10744,3.34);(399.10744,3.34);(399.10744,3.34);(399.10744,3.34);(399.10744,3.34);(399.10744,3.34);(399.10744,3.34);(399.10744,3.34);(399.10744,3.34);(399.10744,3.34);(399.10744,3.34);(399.10744,3.34);(399.10744,3.34);(399.10744,3.34);(399.10744,3.34);(485.10784,5.87);(485.10784,5.87);(485.10784,5.87);(485.10784,5.87);(485.10784,5.87);(485.10784,5.87);(485.10784,5.87);(485.10784,5.87);(485.10784,5.87);(485.10784,5.87);(485.10784,5.87);(503.1184,22.72);(503.1184,22.72);(503.1184,22.72);(503.1184,22.72);(503.1184,22.72);(503.1184,22.72);(503.1184,22.72);(503.1184,22.72);(503.1184,22.72);(503.1184,22.72);(503.1184,22.72);(503.1184,22.72);(503.1184,22.72);(503.1184,22.72);(503.1184,22.72);(503.1184,22.72);(503.1184,22.72);(503.1184,22.72);(503.1184,22.72) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (59.01276,2.5);(59.01276,2.5);(71.01276,3.05);(71.01276,3.05);(71.01276,3.05);(87.04406,4.5);(129.01824,3.66);(129.01824,3.66);(131.03389,3.94);(131.03389,3.94);(143.03389,12.29);(143.03389,12.29);(145.04954,9.98);(147.0288,4.05);(159.0288,8.03);(159.0288,8.03);(159.0288,8.03);(161.04445,4.87);(161.04445,4.87);(161.04445,4.87);(163.0601,3.24);(163.0601,3.24);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(297.07575,4.85);(299.0914,3.16);(313.07066,2.84);(341.06558,3.66);(343.08123,7.22);(357.09688,9.79);(357.09688,9.79);(357.09688,9.79);(359.11253,2.8);(373.09179,11.71);(381.09688,3.7);(381.09688,3.7);(381.09688,3.7);(381.09688,3.7);(381.09688,3.7);(381.09688,3.7);(385.09179,4.49);(385.09179,4.49);(385.09179,4.49);(385.09179,4.49);(385.09179,4.49);(385.09179,4.49);(385.09179,4.49);(397.09179,5.22);(397.09179,5.22);(397.09179,5.22);(397.09179,5.22);(397.09179,5.22);(397.09179,5.22);(399.10744,45.87);(399.10744,45.87);(399.10744,45.87);(399.10744,45.87);(399.10744,45.87);(399.10744,45.87);(399.10744,45.87);(399.10744,45.87);(399.10744,45.87);(399.10744,45.87);(399.10744,45.87);(399.10744,45.87);(399.10744,45.87);(399.10744,45.87);(399.10744,45.87);(399.10744,45.87);(399.10744,45.87);(399.10744,45.87);(399.10744,45.87);(417.11801,17.91);(417.11801,17.91);(417.11801,17.91);(417.11801,17.91);(417.11801,17.91);(417.11801,17.91);(417.11801,17.91);(417.11801,17.91);(417.11801,17.91);(417.11801,17.91);(417.11801,17.91);(417.11801,17.91);(417.11801,17.91);(417.11801,17.91);(457.11292,3.49);(457.11292,3.49);(457.11292,3.49);(503.1184,3.54);(503.1184,3.54);(503.1184,3.54);(503.1184,3.54);(503.1184,3.54);(503.1184,3.54);(503.1184,3.54);(503.1184,3.54);(503.1184,3.54);(503.1184,3.54);(503.1184,3.54);(503.1184,3.54);(503.1184,3.54);(503.1184,3.54);(503.1184,3.54);(503.1184,3.54);(503.1184,3.54);(503.1184,3.54);(503.1184,3.54) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.00219,13.41);(43.01784,12.09);(44.99711,6.14);(47.01276,9.8);(61.02841,7.55);(61.02841,7.55);(68.99711,7.57);(71.01276,30.66);(71.01276,30.66);(71.01276,30.66);(73.02841,8.85);(73.02841,8.85);(87.00767,9.9);(91.03897,9.29);(91.03897,9.29);(101.02332,6.4);(101.02332,6.4);(103.03897,6.34);(103.03897,6.34);(103.03897,6.34);(103.03897,6.34);(117.05462,6.48);(133.04954,7.55);(133.04954,7.55);(143.03389,5.3);(143.03389,5.3);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(281.06558,6.67);(297.07575,8.71);(343.08123,6.45);(357.09688,10.73);(357.09688,10.73);(357.09688,10.73);(359.11253,5.72);(387.10744,6.89);(387.10744,6.89);(387.10744,6.89);(387.10744,6.89);(387.10744,6.89);(387.10744,6.89);(397.09179,6.16);(397.09179,6.16);(397.09179,6.16);(397.09179,6.16);(397.09179,6.16);(397.09179,6.16);(399.10744,7.14);(399.10744,7.14);(399.10744,7.14);(399.10744,7.14);(399.10744,7.14);(399.10744,7.14);(399.10744,7.14);(399.10744,7.14);(399.10744,7.14);(399.10744,7.14);(399.10744,7.14);(399.10744,7.14);(399.10744,7.14);(399.10744,7.14);(399.10744,7.14);(399.10744,7.14);(399.10744,7.14);(399.10744,7.14);(399.10744,7.14);(415.10236,5.5);(415.10236,5.5);(415.10236,5.5);(415.10236,5.5);(423.09219,5.5);(459.12857,5.13);(459.12857,5.13);(459.12857,5.13);(459.12857,5.13);(475.12349,5.47);(475.12349,5.47);(475.12349,5.47);(475.12349,5.47);(475.12349,5.47);(485.10784,6.1);(485.10784,6.1);(485.10784,6.1);(485.10784,6.1);(485.10784,6.1);(485.10784,6.1);(485.10784,6.1);(485.10784,6.1);(485.10784,6.1);(485.10784,6.1);(485.10784,6.1);(503.1184,6.25);(503.1184,6.25);(503.1184,6.25);(503.1184,6.25);(503.1184,6.25);(503.1184,6.25);(503.1184,6.25);(503.1184,6.25);(503.1184,6.25);(503.1184,6.25);(503.1184,6.25);(503.1184,6.25);(503.1184,6.25);(503.1184,6.25);(503.1184,6.25);(503.1184,6.25);(503.1184,6.25);(503.1184,6.25);(503.1184,6.25) |
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-Malonyldaidzin | Daidzein | human | plasma | gut microbiota metabolite | 3h-5h | 50-200 nmol/L | Not Available | C15H10O4 | 254.057908802 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|