4',6,7-Trihydroxyisoflavanone
precursor
Showing entry for 4',6,7-Trihydroxyisoflavanone
Identification
- PhytoHub ID
- PHUB001771
- Name
- 4',6,7-Trihydroxyisoflavanone
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 270.24
- Monoisotopic Mass
- 270.052823422
- Chemical Formula
- C15H10O5
- IUPAC Name
- 6,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one
- InChI Key
- GYLUFQJZYAJQDI-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,16-18H
- SMILES
OC1=CC=C(C=C1)C1=COC2=C(C=C(O)C(O)=C2)C1=O
- Structure
Structure for 4',6,7-Trihydroxyisoflavanone
Calculated Properties
- Solubility (ALOGPS)
- 1.14e-01 g/l
- LogS (ALOGPS)
- -3.37
- LogP (ALOGPS)
- 3.08
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 1
- Polar Surface Area
- 86.99000000000001
- Refractivity
- 71.68290000000003
- Polarizability
- 26.72390868114099
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -5.322125573061659
- pKa (strongest acidic)
- 6.582051557346977
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
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
- Isoflav-2-enes
- Direct Parent Name
- Isoflavones
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Benzene and substituted derivatives", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Hydroxyisoflavonoids", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives"]
- External Descriptor Annotations
- ["7-hydroxyisoflavones", "Isoflavonoids", "a small molecule"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyisoflavonoid", "Isoflavone", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Pyran", "Pyranone"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (94.04131312,0.9944814825);(105.0334885,1.150337896);(106.0413131,0.833638928);(108.020578,3.114388376);(109.0284026,1.32807782);(110.0362272,1.550221685);(117.0334885,0.929059449);(118.0413131,1.679926617);(119.0491377,1.22669101);(124.0154921,3.143581234);(125.0233167,1.644832579);(133.9998429,1.119854912);(136.0154921,1.515111572);(137.0233167,1.22825298);(200.0467905,0.8976482253);(212.0467905,0.764848713);(226.0260554,1.268931228);(228.0417046,0.9458994053);(238.0260554,3.562701019);(239.03388,4.287649126);(240.0417046,5.335221416);(241.0450901,0.8505123336);(241.0495292,6.205458283);(242.0529175,0.9901717778);(242.0573538,9.122716251);(243.0607448,1.457031637);(252.0417046,1.144305688);(253.0495292,0.95565871);(255.0287941,0.8692128727);(270.0522679,5.386921385);(271.0556584,0.9226907086) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (73.04679982,9.164664326);(99.02606472,1.253077028);(113.0417139,2.087703478);(115.0573631,3.078035303);(190.0808369,0.9687603419);(191.0886615,1.534945172);(207.0835756,1.366669794);(253.0710659,1.217909413);(253.1074502,0.9885010844);(268.0945397,0.9663346777);(269.1023643,1.475778722);(285.0941389,1.216740261);(297.0972784,1.133978853);(370.105103,1.043600558);(373.1285768,1.249940018);(384.1207522,1.758168681);(385.1285768,3.339856104);(386.1308084,1.103478696);(399.1078417,2.388679151);(412.1156663,0.9373939634);(413.1234909,3.682897712);(414.1257615,1.259425422);(414.1313155,3.112974887);(415.1335879,1.064998268);(415.1391401,1.811393655);(443.1524514,1.011014944);(458.1759252,1.547766695);(470.1395409,0.9674181078);(471.1473655,5.287102439);(472.1493741,2.198843251);(473.1477092,1.016358203) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (94.04131312,1.001537844);(105.0334885,1.158861653);(106.0413131,0.8395540286);(108.020578,3.136486577);(109.0284026,1.337501221);(110.0362272,1.561221312);(117.0334885,0.9356516078);(118.0413131,1.691846568);(119.0491377,1.235395019);(124.0154921,3.165886573);(125.0233167,1.656503519);(132.020578,0.760327618);(133.9998429,1.127800863);(136.0154921,1.525862075);(137.0233167,1.236968072);(200.0467905,1.236183801);(226.0260554,1.277934953);(228.0417046,0.9526110523);(238.0260554,3.50524969);(239.03388,4.185473243);(240.0417046,5.18293749);(241.0450901,0.8262360482);(241.0495292,6.294672418);(242.0529175,1.0044072);(242.0573538,8.966613041);(243.0607448,1.432099664);(252.0417046,1.152425131);(253.0495292,0.9624396043);(255.0287941,0.8753803889);(270.0522679,5.450624051);(271.0556584,0.9336019236) | |
| LC-MS/MS | ESI-TOF | Negative | Not Available | View Spectrum | (107.0148,140.0);(115.0551,214.0);(116.0257,125.0);(117.035,999.0);(119.0143,183.0);(132.0225,155.0);(133.0273,192.0);(143.0507,328.0);(156.0565,139.0);(167.0494,217.0);(168.0585,104.0);(171.0467,176.0);(183.0443,129.0);(184.052,111.0);(195.0454,319.0);(196.0503,138.0);(211.0394,478.0);(212.0474,176.0);(213.0558,105.0);(223.0416,344.0);(224.048,311.0);(239.035,561.0);(240.0422,324.0);(267.0309,120.0) | |
| LC-MS/MS | ESI-TOF | Negative | Not Available | View Spectrum | (107.0148,140.0);(115.0551,214.0);(116.0257,125.0);(117.035,999.0);(119.0143,183.0);(132.0225,155.0);(133.0273,192.0);(143.0507,328.0);(156.0565,139.0);(167.0494,217.0);(168.0585,104.0);(171.0467,176.0);(183.0443,129.0);(184.052,111.0);(195.0454,319.0);(196.0503,138.0);(211.0394,478.0);(212.0474,176.0);(213.0558,105.0);(223.0416,344.0);(224.048,311.0);(239.035,561.0);(240.0422,324.0);(267.0309,120.0) | |
| LC-MS/MS | ESI-TOF | Negative | Not Available | View Spectrum | (107.0136,383.0);(116.0256,653.0);(117.0342,999.0);(119.0133,256.0);(132.0207,416.0);(141.0309,229.0);(143.0494,338.0);(167.0495,435.0);(182.0374,216.0);(183.0446,308.0);(195.0445,530.0);(210.035,219.0);(211.0392,560.0);(223.0422,346.0);(239.0345,414.0) | |
| LC-MS/MS | ESI-TOF | Negative | Not Available | View Spectrum | (107.0132,40.0);(111.0096,47.0);(115.0555,41.0);(116.0266,46.0);(117.0343,371.0);(119.0135,105.0);(123.0082,68.0);(129.0345,44.0);(129.0373,44.0);(132.0209,73.0);(133.0283,105.0);(143.05,246.0);(145.0448,79.0);(147.0071,65.0);(148.0168,106.0);(151.0048,46.0);(156.0585,50.0);(157.0645,108.0);(158.0542,41.0);(167.0503,228.0);(168.0555,58.0);(169.0618,174.0);(171.045,202.0);(172.0484,39.0);(173.0594,57.0);(176.014,38.0);(180.0582,38.0);(183.0458,58.0);(184.0514,81.0);(185.0607,155.0);(195.0452,327.0);(196.0516,217.0);(197.0581,89.0);(199.0408,83.0);(211.04,170.0);(212.0486,104.0);(213.055,165.0);(223.04,320.0);(224.0482,624.0);(225.0538,236.0);(226.0482,41.0);(239.0354,491.0);(240.0424,999.0);(241.0482,264.0);(267.0295,102.0);(268.037,74.0);(269.0453,310.0);(270.0491,42.0) | |
| LC-MS/MS | ESI-TOF | Negative | Not Available | View Spectrum | (107.0148,140.0);(115.0551,214.0);(116.0257,125.0);(117.035,999.0);(119.0143,183.0);(132.0225,155.0);(133.0273,192.0);(143.0507,328.0);(156.0565,139.0);(167.0494,217.0);(168.0585,104.0);(171.0467,176.0);(183.0443,129.0);(184.052,111.0);(195.0454,319.0);(196.0503,138.0);(211.0394,478.0);(212.0474,176.0);(213.0558,105.0);(223.0416,344.0);(224.048,311.0);(239.035,561.0);(240.0422,324.0);(267.0309,120.0) | |
| LC-MS/MS | ESI-TOF | Negative | Not Available | View Spectrum | (269.0455,999.0);(270.0486,122.0);(271.025,14.0);(271.0504,13.0);(285.0402,50.0);(537.0829,11.0);(551.0629,18.0);(561.0801,11.0) | |
| LC-MS/MS | ESI-TOF | Negative | Not Available | View Spectrum | (107.0136,383.0);(116.0256,653.0);(117.0342,999.0);(119.0133,256.0);(132.0207,416.0);(141.0309,229.0);(143.0494,338.0);(167.0495,435.0);(182.0374,216.0);(183.0446,308.0);(195.0445,530.0);(210.035,219.0);(211.0392,560.0);(223.0422,346.0);(239.0345,414.0) | |
| LC-MS/MS | ESI-TOF | Negative | Not Available | View Spectrum | (107.0132,40.0);(111.0096,47.0);(115.0555,41.0);(116.0266,46.0);(117.0343,371.0);(119.0135,105.0);(123.0082,68.0);(129.0345,44.0);(129.0373,44.0);(132.0209,73.0);(133.0283,105.0);(143.05,246.0);(145.0448,79.0);(147.0071,65.0);(148.0168,106.0);(151.0048,46.0);(156.0585,50.0);(157.0645,108.0);(158.0542,41.0);(167.0503,228.0);(168.0555,58.0);(169.0618,174.0);(171.045,202.0);(172.0484,39.0);(173.0594,57.0);(176.014,38.0);(180.0582,38.0);(183.0458,58.0);(184.0514,81.0);(185.0607,155.0);(195.0452,327.0);(196.0516,217.0);(197.0581,89.0);(199.0408,83.0);(211.04,170.0);(212.0486,104.0);(213.055,165.0);(223.04,320.0);(224.0482,624.0);(225.0538,236.0);(226.0482,41.0);(239.0354,491.0);(240.0424,999.0);(241.0482,264.0);(267.0295,102.0);(268.037,74.0);(269.0453,310.0);(270.0491,42.0) | |
| LC-MS/MS | LC-ESI-TOF | negative | Not Available | View Spectrum | (107.0148,14.014014);(115.0551,21.421421);(116.0257,12.512513);(117.035,100.0);(119.0143,18.318318);(132.0225,15.515516);(133.0273,19.219219);(143.0507,32.832833);(156.0565,13.913914);(167.0494,21.721722);(168.0585,10.41041);(171.0467,17.617618);(183.0443,12.912913);(184.052,11.111111);(195.0454,31.931932);(196.0503,13.813814);(211.0394,47.847848);(212.0474,17.617618);(213.0558,10.510511);(223.0416,34.434434);(224.048,31.131131);(239.035,56.156156);(240.0422,32.432432);(267.0309,12.012012) | |
| LC-MS/MS | LC-ESI-TOF | negative | Not Available | View Spectrum | (107.0136,38.338338);(116.0256,65.365365);(117.0342,100.0);(119.0133,25.625626);(132.0207,41.641642);(141.0309,22.922923);(143.0494,33.833834);(167.0495,43.543544);(182.0374,21.621622);(183.0446,30.830831);(195.0445,53.053053);(210.035,21.921922);(211.0392,56.056056);(223.0422,34.634635);(239.0345,41.441441) | |
| LC-MS/MS | LC-ESI-TOF | negative | Not Available | View Spectrum | (107.0132,4.004004);(111.0096,4.704705);(115.0555,4.104104);(116.0266,4.604605);(117.0343,37.137137);(119.0135,10.510511);(123.0082,6.806807);(129.0345,4.404404);(129.0373,4.404404);(132.0209,7.307307);(133.0283,10.510511);(143.05,24.624625);(145.0448,7.907908);(147.0071,6.506507);(148.0168,10.610611);(151.0048,4.604605);(156.0585,5.005005);(157.0645,10.810811);(158.0542,4.104104);(167.0503,22.822823);(168.0555,5.805806);(169.0618,17.417417);(171.045,20.22022);(172.0484,3.903904);(173.0594,5.705706);(176.014,3.803804);(180.0582,3.803804);(183.0458,5.805806);(184.0514,8.108108);(185.0607,15.515516);(195.0452,32.732733);(196.0516,21.721722);(197.0581,8.908909);(199.0408,8.308308);(211.04,17.017017);(212.0486,10.41041);(213.055,16.516517);(223.04,32.032032);(224.0482,62.462462);(225.0538,23.623624);(226.0482,4.104104);(239.0354,49.149149);(240.0424,100.0);(241.0482,26.426426);(267.0295,10.21021);(268.037,7.407407);(269.0453,31.031031);(270.0491,4.204204) | |
| LC-MS/MS | LC-ESI-QFT | positive | low | View Spectrum | (145.0284,6.450239489);(153.0181,9.680681213);(169.0644,0.9739222991);(181.0646,1.687067589);(197.0593,8.632251197);(215.0698,26.60989888);(227.0697,2.62107504);(243.065,17.45875466);(253.0494,25.88610963) | |
| LC-MS/MS | LC-ESI-IT | positive | low | View Spectrum | (145.1176,9.090448955);(147.1572,0.8022473048);(153.0827,11.15300906);(169.1079,1.356481247);(173.1331,0.8984157514);(181.2453,2.874930404);(197.1547,6.635622817);(207.2485,0.7845320646);(215.1745,25.30748595);(225.0888,12.73978843);(227.1392,1.298274029);(243.2051,10.46717619);(253.19,16.59158779) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (107.0136,38.34);(116.0256,65.37);(117.0342,100.0);(119.0133,25.63);(132.0207,41.64);(141.0309,22.92);(143.0494,33.83);(167.0495,43.54);(182.0374,21.62);(183.0446,30.83);(195.0445,53.05);(210.035,21.92);(211.0392,56.06);(223.0422,34.63);(239.0345,41.44) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (107.0148,14.01);(115.0551,21.42);(116.0257,12.51);(117.035,100.0);(119.0143,18.32);(132.0225,15.52);(133.0273,19.22);(143.0507,32.83);(156.0565,13.91);(167.0494,21.72);(168.0585,10.41);(171.0467,17.62);(183.0443,12.91);(184.052,11.11);(195.0454,31.93);(196.0503,13.81);(211.0394,47.85);(212.0474,17.62);(213.0558,10.51);(223.0416,34.43);(224.048,31.13);(239.035,56.16);(240.0422,32.43);(267.0309,12.01) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (107.0132,4.0);(111.0096,4.7);(115.0555,4.1);(116.0266,4.6);(117.0343,37.14);(119.0135,10.51);(123.0082,6.81);(129.0345,4.4);(132.0209,7.31);(133.0283,10.51);(143.05,24.62);(145.0448,7.91);(147.0071,6.51);(148.0168,10.61);(151.0048,4.6);(156.0585,5.01);(157.0645,10.81);(158.0542,4.1);(167.0503,22.82);(168.0555,5.81);(169.0618,17.42);(171.045,20.22);(172.0484,3.9);(173.0594,5.71);(176.014,3.8);(180.0582,3.8);(183.0458,5.81);(184.0514,8.11);(185.0607,15.52);(195.0452,32.73);(196.0516,21.72);(197.0581,8.91);(199.0408,8.31);(211.04,17.02);(212.0486,10.41);(213.055,16.52);(223.04,32.03);(224.0482,62.46);(225.0538,23.62);(226.0482,4.1);(239.0354,49.15);(240.0424,100.0);(241.0482,26.43);(267.0295,10.21);(268.037,7.41);(269.0453,31.03);(270.0491,4.2) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | high | View Spectrum | (107.0148,0.14014014);(115.0551,0.21421421);(116.0257,0.12512513);(117.035,1.0);(119.0143,0.18318318);(132.0225,0.15515516);(133.0273,0.19219219);(143.0507,0.32832833);(156.0565,0.13913914);(167.0494,0.21721722);(168.0585,0.1041041);(171.0467,0.17617618);(183.0443,0.12912913);(184.052,0.11111111);(195.0454,0.31931932);(196.0503,0.13813814);(211.0394,0.47847848);(212.0474,0.17617618);(213.0558,0.10510511);(223.0416,0.34434434);(224.048,0.31131131);(239.035,0.56156156);(240.0422,0.32432432);(267.0309,0.12012012) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | high | View Spectrum | (107.0132,0.04004004);(111.0096,0.04704705);(115.0555,0.04104104);(116.0266,0.04604605);(117.0343,0.37137137);(119.0135,0.10510511);(123.0082,0.06806807);(129.0345,0.04404404);(129.0373,0.04404404);(132.0209,0.07307307);(133.0283,0.10510511);(143.05,0.24624625);(145.0448,0.07907908);(147.0071,0.06506507);(148.0168,0.10610611);(151.0048,0.04604605);(156.0585,0.05005005);(157.0645,0.10810811);(158.0542,0.04104104);(167.0503,0.22822823);(168.0555,0.05805806);(169.0618,0.17417417);(171.045,0.2022022);(172.0484,0.03903904);(173.0594,0.05705706);(176.014,0.03803804);(180.0582,0.03803804);(183.0458,0.05805806);(184.0514,0.08108108);(185.0607,0.15515516);(195.0452,0.32732733);(196.0516,0.21721722);(197.0581,0.08908909);(199.0408,0.08308308);(211.04,0.17017017);(212.0486,0.1041041);(213.055,0.16516517);(223.04,0.32032032);(224.0482,0.62462462);(225.0538,0.23623624);(226.0482,0.04104104);(239.0354,0.49149149);(240.0424,1.0);(241.0482,0.26426426);(267.0295,0.1021021);(268.037,0.07407407);(269.0453,0.31031031);(270.0491,0.04204204) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | high | View Spectrum | (107.0136,0.38338338);(116.0256,0.65365365);(117.0342,1.0);(119.0133,0.25625626);(132.0207,0.41641642);(141.0309,0.22922923);(143.0494,0.33833834);(167.0495,0.43543544);(182.0374,0.21621622);(183.0446,0.30830831);(195.0445,0.53053053);(210.035,0.21921922);(211.0392,0.56056056);(223.0422,0.34634635);(239.0345,0.41441441) | |
| LC-MS/MS | LC-ESI-UNKNOWN | Negative | high | View Spectrum | (107.015,0.14);(115.055,0.214);(116.026,0.125);(117.035,1.0);(119.014,0.183);(132.022,0.155);(133.027,0.192);(143.051,0.328);(156.056,0.139);(167.049,0.217);(168.058,0.104);(171.047,0.176);(183.044,0.129);(184.052,0.111);(195.045,0.319);(196.05,0.138);(211.039,0.478);(212.047,0.176);(213.056,0.105);(223.042,0.344);(224.048,0.311);(239.035,0.562);(240.042,0.324);(267.031,0.12) | |
| LC-MS/MS | LC-ESI-UNKNOWN | Negative | high | View Spectrum | (107.014,0.383);(116.026,0.654);(117.034,1.0);(119.013,0.256);(132.021,0.416);(141.031,0.229);(143.049,0.338);(167.05,0.435);(182.037,0.216);(183.045,0.308);(195.044,0.531);(210.035,0.219);(211.039,0.561);(223.042,0.346);(239.034,0.414) | |
| LC-MS/MS | LC-ESI-UNKNOWN | Negative | high | View Spectrum | (107.013,0.04);(111.01,0.047);(115.056,0.041);(116.027,0.046);(117.034,0.371);(119.014,0.105);(123.008,0.068);(129.035,0.044);(129.037,0.044);(132.021,0.073);(133.028,0.105);(143.05,0.246);(145.045,0.079);(147.007,0.065);(148.017,0.106);(151.005,0.046);(156.058,0.05);(157.064,0.108);(158.054,0.041);(167.05,0.228);(168.056,0.058);(169.062,0.174);(171.045,0.202);(172.048,0.039);(173.059,0.057);(176.014,0.038);(180.058,0.038);(183.046,0.058);(184.051,0.081);(185.061,0.155);(195.045,0.327);(196.052,0.217);(197.058,0.089);(199.041,0.083);(211.04,0.17);(212.049,0.104);(213.055,0.165);(223.04,0.32);(224.048,0.625);(225.054,0.236);(226.048,0.041);(239.035,0.491);(240.042,1.0);(241.048,0.264);(267.03,0.102);(268.037,0.074);(269.045,0.31);(270.049,0.042) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01838972,0.0223980429);(55.01838972,0.0916292498);(57.03403978,0.1037047695);(69.03403978,0.0713347311);(71.04968984,0.0243186744);(79.01838972,0.0602174028);(81.03403978,0.099466264);(95.04968984,2.5181314);(109.0289544,0.1224578992);(119.0496898,0.1907909789);(135.0446045,0.0349180458);(139.0395191,0.0251003063);(153.0187836,0.6625265169);(163.0395191,0.083868251);(177.0187836,1.679478674);(191.0344337,0.1388342416);(201.0187836,0.1523014758);(203.0344337,0.0944208399);(215.0344337,0.0569431048);(215.0708192,0.0230361559);(217.0500838,0.1118175367);(227.0344337,0.1250689981);(229.0500838,0.609459177);(239.0344337,0.285449087);(241.0136983,0.0580338945);(241.0500838,0.903915415);(243.0293483,0.150939258);(245.0449984,0.1165366746);(253.0500838,2.060409802);(255.0293483,0.2680175802);(271.0606485,89.05447555) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (31.01838972,0.3723408779);(51.0234751,0.8003478256);(65.03912516,0.3635677421);(69.03403978,0.1703875738);(79.01838972,0.4090274974);(81.03403978,0.3369949224);(95.04968984,6.077310755);(109.0289544,0.4857356306);(119.0496898,0.3219951386);(133.0289544,0.2353157177);(135.0446045,0.1410533253);(139.0395191,0.4489515934);(153.0187836,0.9334113483);(163.0395191,0.4569017962);(177.0187836,2.553703562);(191.0344337,0.5154717223);(201.0187836,0.6568822238);(203.0344337,0.3564599297);(211.0395191,0.2532223542);(215.0344337,0.8840011938);(215.0708192,0.6490362979);(217.0500838,0.593353896);(227.0344337,2.210659207);(229.0500838,2.79201338);(239.0344337,0.9132723488);(241.0500838,12.8883099);(243.0293483,0.3763018313);(245.0449984,0.2599262862);(253.0500838,3.272847287);(255.0293483,0.2030970786);(271.0606485,59.06809975) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.0234751,6.69865504);(53.03912516,2.166934756);(55.01838972,1.314670241);(65.03912516,10.17420485);(67.01838972,1.680236072);(71.01330434,1.028835746);(79.01838972,3.875869007);(81.03403978,0.8563401392);(89.03912516,1.6308595);(95.04968984,8.486876373);(109.0289544,5.619022106);(111.008219,1.386112056);(119.0496898,3.457477173);(133.0289544,2.314087009);(135.0446045,1.15366377);(137.023869,1.133541535);(153.0187836,5.649590601);(163.0395191,1.561168078);(177.0187836,4.982487762);(185.0602545,3.124761504);(199.0395191,2.267221675);(201.0187836,3.05768084);(203.0344337,0.9807809708);(211.0395191,1.1047189);(215.0708192,2.03740759);(227.0344337,2.141376558);(229.0500838,4.522896481);(239.0344337,3.198219403);(241.0500838,3.75953868);(253.0500838,7.400838825);(271.0606485,1.233926759) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.00273965,0.0737080765);(67.01838972,0.048936673);(77.00273965,0.0048968663);(93.03403978,0.4162277708);(107.0133043,0.1726857753);(117.0340398,0.2661025969);(131.0133043,0.0750837948);(133.0289544,0.1972606451);(135.008219,0.0022223146);(137.023869,0.1649017131);(151.0031336,0.6343329985);(161.023869,0.2202254968);(175.0031336,0.648511968);(183.0446045,0.0016350049);(189.0187836,0.021638936);(191.0344337,0.0106946103);(199.0031336,0.0068029442);(201.0187836,0.0277385096);(213.0187836,0.0142277472);(213.0551691,0.0943013797);(215.0344337,0.0217055065);(225.0187836,0.0159461756);(227.0344337,0.1769279344);(237.0187836,0.0852239467);(238.9980482,0.0067356689);(239.0344337,0.6015440668);(241.0136983,0.0121831364);(243.0293483,0.0833039557);(251.0344337,0.768942778);(253.0136983,0.0235417391);(269.0449984,95.10180927) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00273965,0.0744288309);(63.0234751,0.0571750583);(67.01838972,0.0832651272);(93.03403978,6.01426485);(107.0133043,0.7950903047);(117.0340398,0.6142380638);(131.0133043,0.0893057261);(133.0289544,0.1130252787);(135.008219,0.2564616649);(137.023869,0.6815491706);(151.0031336,1.477042116);(161.023869,0.5667783354);(175.0031336,4.931386325);(183.0446045,0.0996132771);(189.0187836,0.1420449062);(191.0344337,0.0429938142);(197.023869,0.0443215756);(201.0187836,0.1355630287);(213.0187836,0.1034989273);(213.0551691,1.407132387);(215.0344337,0.1460281671);(225.0187836,0.2909333895);(227.0344337,2.085695943);(237.0187836,0.868900197);(238.9980482,0.0689086179);(239.0344337,5.589262241);(241.0136983,0.1649600096);(243.0293483,0.3096124957);(251.0344337,1.568138802);(253.0136983,0.1839143314);(269.0449984,70.99446704) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,1.183810814);(49.00782503,1.382892296);(51.0234751,1.203448362);(53.00273965,1.387224272);(63.0234751,3.013654669);(65.00273965,1.232848067);(67.01838972,1.22630744);(77.00273965,0.858333419);(80.99765427,0.7638435592);(93.03403978,23.74675237);(107.0133043,8.262214133);(108.9925689,1.339022491);(117.0340398,7.385264689);(131.0133043,2.04812143);(133.0289544,1.052309768);(135.008219,1.900001436);(137.023869,2.091382138);(151.0031336,4.911061578);(161.023869,2.330447429);(171.0446045,1.19822196);(175.0031336,7.887079641);(183.0446045,1.628072792);(197.023869,1.191197787);(201.0187836,0.628785459);(209.023869,1.142756015);(227.0344337,4.664711942);(237.0187836,1.398563189);(239.0344337,7.456628601);(243.0293483,0.6788487141);(251.0344337,1.895295386);(269.0449984,2.910898156) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (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);(271.0601,100.0);(271.0601,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (241.04954,6.43);(241.04954,6.43);(241.04954,6.43);(241.04954,6.43);(241.04954,6.43);(241.04954,6.43);(241.04954,6.43);(241.04954,6.43);(241.04954,6.43);(241.04954,6.43);(241.04954,6.43);(241.04954,6.43);(241.04954,6.43);(241.04954,6.43);(241.04954,6.43);(241.04954,6.43);(241.04954,6.43);(241.04954,6.43);(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);(271.0601,100.0);(271.0601,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.02293,12.45);(77.03858,12.55);(91.05423,13.7);(105.03349,100.0);(105.03349,100.0);(107.04914,82.26);(107.04914,82.26);(107.04914,82.26);(109.02841,29.82);(109.02841,29.82);(109.02841,29.82);(109.02841,29.82);(117.03349,22.1);(119.04914,90.08);(119.04914,90.08);(119.04914,90.08);(119.04914,90.08);(125.02332,46.76);(125.02332,46.76);(133.02841,15.72);(135.04406,28.02);(137.05971,23.72);(147.04406,20.71);(147.04406,20.71);(149.02332,13.77);(149.02332,13.77);(149.02332,13.77);(165.01824,36.59);(189.01824,23.63);(201.05462,67.8);(201.05462,67.8);(201.05462,67.8);(201.05462,67.8);(201.05462,67.8);(201.05462,67.8);(201.05462,67.8);(201.05462,67.8);(201.05462,67.8);(213.05462,82.33);(213.05462,82.33);(213.05462,82.33);(213.05462,82.33);(213.05462,82.33);(213.05462,82.33);(213.05462,82.33);(213.05462,82.33);(213.05462,82.33);(213.05462,82.33);(213.05462,82.33);(215.07027,47.77);(215.07027,47.77);(215.07027,47.77);(215.07027,47.77);(215.07027,47.77);(215.07027,47.77);(215.07027,47.77);(215.07027,47.77);(215.07027,47.77);(215.07027,47.77);(215.07027,47.77);(215.07027,47.77);(215.07027,47.77);(225.01824,40.5);(225.05462,45.97);(225.05462,45.97);(225.05462,45.97);(225.05462,45.97);(225.05462,45.97);(225.05462,45.97);(225.05462,45.97);(225.05462,45.97);(225.05462,45.97);(227.03389,36.26);(227.03389,36.26);(227.03389,36.26);(227.03389,36.26);(229.04954,30.41);(229.04954,30.41);(229.04954,30.41);(229.04954,30.41);(229.04954,30.41);(229.04954,30.41);(239.03389,50.57);(239.03389,50.57);(239.03389,50.57);(239.03389,50.57);(239.03389,50.57);(239.03389,50.57);(239.03389,50.57);(239.03389,50.57);(239.03389,50.57);(239.03389,50.57);(239.03389,50.57);(239.03389,50.57);(241.04954,88.44);(241.04954,88.44);(241.04954,88.44);(241.04954,88.44);(241.04954,88.44);(241.04954,88.44);(241.04954,88.44);(241.04954,88.44);(241.04954,88.44);(241.04954,88.44);(241.04954,88.44);(241.04954,88.44);(241.04954,88.44);(241.04954,88.44);(241.04954,88.44);(241.04954,88.44);(241.04954,88.44);(241.04954,88.44);(243.06519,35.82);(243.06519,35.82);(243.06519,35.82);(243.06519,35.82);(243.06519,35.82);(243.06519,35.82);(243.06519,35.82);(243.06519,35.82);(243.06519,35.82);(243.06519,35.82);(243.06519,35.82);(243.06519,35.82);(243.06519,35.82);(243.06519,35.82);(243.06519,35.82);(243.06519,35.82);(243.06519,35.82);(243.06519,35.82);(243.06519,35.82);(243.06519,35.82);(243.06519,35.82);(243.06519,35.82);(243.06519,35.82);(243.06519,35.82);(243.06519,35.82);(253.04954,15.28);(253.04954,15.28);(253.04954,15.28);(253.04954,15.28);(253.04954,15.28);(253.04954,15.28) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (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) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (213.05572,24.12);(213.05572,24.12);(213.05572,24.12);(213.05572,24.12);(213.05572,24.12);(213.05572,24.12);(213.05572,24.12);(213.05572,24.12);(213.05572,24.12);(213.05572,24.12);(227.03498,20.57);(227.03498,20.57);(227.03498,20.57);(227.03498,20.57);(227.03498,20.57);(227.03498,20.57);(227.03498,20.57);(227.03498,20.57);(227.03498,20.57);(227.03498,20.57);(227.03498,20.57);(227.03498,20.57);(241.05063,17.9);(241.05063,17.9);(241.05063,17.9);(241.05063,17.9);(241.05063,17.9);(241.05063,17.9);(241.05063,17.9);(241.05063,17.9);(241.05063,17.9);(241.05063,17.9);(241.05063,17.9);(241.05063,17.9);(241.05063,17.9);(241.05063,17.9);(241.05063,17.9);(241.05063,17.9);(241.05063,17.9);(241.05063,17.9);(241.05063,17.9);(241.05063,17.9);(241.05063,17.9);(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) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (65.00329,57.57);(67.01894,39.54);(117.03459,31.27);(117.03459,31.27);(117.03459,31.27);(119.05024,18.43);(119.05024,18.43);(119.05024,18.43);(119.05024,18.43);(133.0295,20.97);(159.00877,34.87);(159.00877,34.87);(183.04515,11.57);(197.02442,9.48);(197.02442,9.48);(197.02442,9.48);(199.04007,19.21);(199.04007,19.21);(199.04007,19.21);(199.04007,19.21);(199.04007,19.21);(199.04007,19.21);(199.04007,19.21);(201.01933,22.43);(201.01933,22.43);(201.01933,22.43);(201.01933,22.43);(211.04007,13.84);(211.04007,13.84);(211.04007,13.84);(211.04007,13.84);(211.04007,13.84);(211.04007,13.84);(211.04007,13.84);(213.05572,61.09);(213.05572,61.09);(213.05572,61.09);(213.05572,61.09);(213.05572,61.09);(213.05572,61.09);(213.05572,61.09);(213.05572,61.09);(213.05572,61.09);(213.05572,61.09);(227.03498,100.0);(227.03498,100.0);(227.03498,100.0);(227.03498,100.0);(227.03498,100.0);(227.03498,100.0);(227.03498,100.0);(227.03498,100.0);(227.03498,100.0);(227.03498,100.0);(227.03498,100.0);(227.03498,100.0);(239.03498,47.28);(239.03498,47.28);(239.03498,47.28);(239.03498,47.28);(239.03498,47.28);(239.03498,47.28);(239.03498,47.28);(239.03498,47.28);(239.03498,47.28);(241.05063,17.09);(241.05063,17.09);(241.05063,17.09);(241.05063,17.09);(241.05063,17.09);(241.05063,17.09);(241.05063,17.09);(241.05063,17.09);(241.05063,17.09);(241.05063,17.09);(241.05063,17.09);(241.05063,17.09);(241.05063,17.09);(241.05063,17.09);(241.05063,17.09);(241.05063,17.09);(241.05063,17.09);(241.05063,17.09);(241.05063,17.09);(241.05063,17.09);(241.05063,17.09);(267.0299,14.58) |
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