PhytoHub: Showing entry for alpha-Tocopherol

alpha-Tocopherol

Identification

PhytoHub ID

PHUB001872

Name

alpha-Tocopherol

Systematic Name

Not Available

Synonyms

(+)-α-tocopherol
Vitamin E

CAS Number

59-02-9

Average Mass

430.717

Monoisotopic Mass

430.38108085

Chemical Formula

C₂₉H₅₀O₂

IUPAC Name

(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol

InChI Key

GVJHHUAWPYXKBD-IEOSBIPESA-N

InChI Identifier

InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1

SMILES

CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 7.04e-06 g/l
LogS (ALOGPS): -7.79
LogP (ALOGPS): 8.84
Hydrogen Acceptors: 2
Hydrogen Donors: 1
Rotatable Bond Count: 12
Polar Surface Area: 29.46
Refractivity: 135.37409999999997
Polarizability: 56.19305231006505
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -4.852614901775799
pKa (strongest acidic): 10.802178125613777
Number of Rings: 2
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

ChEBI: 18145
FooDB (Compounds): FDB000565

Taxonomy as Food Phytochemical

Family: Miscellaneous phytochemicals
Class: Not Available
Sub-class: Not Available

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

LC-MS/MS	LC-ESI-QFT	Negative	medium	View Spectrum	(50.331315,0.00010887);(50.427331,0.00011994);(50.944159,0.00002211);(51.029681,0.0002762);(51.09591,0.00013019);(52.477372,0.00009595);(53.189533,0.00006907);(53.191172,0.00009051);(53.828549,0.00007928);(53.931303,0.00010743);(54.291201,0.00011602);(55.302402,0.00007709);(57.033432,0.00009287);(57.17212,0.00009544);(57.864474,0.00009742);(57.918109,0.00002502);(57.919763,0.0000943);(59.012447,0.00909347);(59.735127,0.00009353);(61.986982,0.00417041);(62.356568,0.00009102);(64.028205,0.00004944);(65.425947,0.00002401);(65.500782,0.00007406);(66.370848,0.00002509);(66.376942,0.00007684);(66.732059,0.00008328);(67.3701,0.00005544);(68.398341,0.00004869);(69.217325,0.00007631);(71.291482,0.00008835);(71.343508,0.00009187);(72.148268,0.00005009);(72.829455,0.00002937);(73.401498,0.00013264);(76.062658,0.00006793);(76.222953,0.00011166);(76.965634,0.00014403);(77.819873,0.00013237);(78.984481,0.00031618);(81.915765,0.00005431);(82.732704,0.00010652);(83.048842,0.00019381);(88.929977,0.0000505);(88.93282,0.0000256);(91.857652,0.00012881);(92.455627,0.0000501);(94.979532,0.00022669);(95.151293,0.00006292);(96.958752,0.00074109);(99.237903,0.00010071);(99.336507,0.0000515);(100.932292,0.00050389);(102.054617,0.00012405);(103.038745,0.00073869);(106.360793,0.00006845);(108.299751,0.00002763);(110.949932,0.00012436);(111.314288,0.00016793);(114.319732,0.00012527);(114.504008,0.00005153);(114.507305,0.0000735);(115.844588,0.0001012);(115.91947,0.00009384);(116.733905,0.00010631);(116.927178,0.00011741);(117.396886,0.00006749);(117.443997,0.00005491);(119.945871,0.00019843);(121.064436,0.00017237);(121.94275,0.0001987);(123.61295,0.00002426);(125.023341,0.00003332);(126.174904,0.00013045);(126.915824,0.00010833);(126.999945,0.00003144);(128.548755,0.00015255);(130.943078,0.00014357);(135.080308,0.00556513);(136.083496,0.00015461);(137.0594,0.00053899);(139.200101,0.00005349);(139.333589,0.00007536);(139.40214,0.0000527);(141.016057,0.00012113);(142.105929,0.0001013);(143.990172,0.00002753);(144.739217,0.00008981);(146.964551,0.00013447);(148.045512,0.0000999);(148.051987,0.00171127);(149.060062,0.00020631);(150.031176,0.00174864);(150.067553,0.00115422);(151.190248,0.00013031);(152.265999,0.00006108);(152.90154,0.00010604);(156.639293,0.00010203);(161.059756,0.00053466);(161.187069,0.00004992);(161.375201,0.00012057);(161.464189,0.00008891);(162.067275,0.00002934);(163.063326,0.00040663);(163.075413,1.0);(163.962197,0.0000275);(164.047017,0.00065058);(164.078766,0.09260639);(165.054769,0.00649696);(165.081141,0.00288618);(169.677713,0.0001483);(171.10131,0.00003358);(174.068209,0.00004955);(176.083311,0.00114665);(179.071115,0.00003416);(179.684669,0.00009456);(181.268659,0.00004903);(181.741226,0.00007779);(184.821472,0.00010393);(185.042609,0.00023368);(187.097323,0.00004699);(188.640375,0.00012115);(189.055107,0.00004947);(191.255866,0.00010204);(193.121625,0.000089);(194.043686,0.00009967);(202.099087,0.00027765);(202.542784,0.00007598);(203.07085,0.00022027);(203.918119,0.00002666);(204.151634,0.00008591);(204.780786,0.00012307);(213.755723,0.00136838);(213.767983,0.0022599);(213.777628,0.00318462);(213.789459,0.00009074);(214.224701,0.00014257);(216.115201,0.00054027);(217.086652,0.00051395);(217.117757,0.00007936);(231.807626,0.00013013);(243.574157,0.00005273);(253.217026,0.00011186);(254.561798,0.00012729);(255.232769,0.00473541);(260.873444,0.0001125);(262.857412,0.00003665);(264.157718,0.00032386);(265.148267,0.00082524);(266.151625,0.00003459);(273.209426,0.00010352);(291.261691,0.00007437);(295.985449,0.00008603);(304.148584,0.00003049);(304.250244,0.00010738);(311.168663,0.00278415);(311.411378,0.00010741);(312.171525,0.00004419);(312.888716,0.0000791);(322.370184,0.0000594);(325.184043,0.00021654);(326.18768,0.001044);(328.192154,0.0000723);(329.262078,0.00013499);(354.21999,0.0002647);(361.142032,0.00002925);(361.327021,0.00008415);(365.845138,0.0000971);(376.759993,0.00011518);(399.222448,0.00003603);(401.344762,0.00004916);(412.334805,0.00327604);(412.365271,0.0001625);(413.33836,0.0055146);(414.316158,0.000844);(414.350416,0.01226273);(415.35378,0.00358862);(416.328732,0.00019356);(427.357602,0.00123533);(428.330418,0.00101433);(428.363216,0.00718588);(429.337245,0.01128518);(429.373439,0.02165187);(430.341365,0.00368689);(430.376717,0.00619696);(431.352071,0.0019575);(432.723118,0.00012418)
LC-MS/MS	LC-ESI-QFT	Negative	high	View Spectrum	(50.132473,0.00006075);(50.941778,0.00020426);(51.029497,0.00102454);(51.744313,0.00028116);(52.49677,0.00011461);(53.514501,0.00012644);(54.369849,0.00006978);(54.955079,0.00013094);(55.46379,0.00011402);(55.825423,0.00005908);(56.027993,0.00011803);(57.34723,0.00012102);(58.866231,0.00012052);(59.012435,0.00837757);(59.278195,0.00023225);(60.835785,0.00021394);(61.986978,0.00480739);(62.764561,0.00011181);(63.786891,0.0002162);(64.296023,0.00012528);(64.315268,0.00015144);(64.527945,0.00013512);(65.4374,0.00005825);(65.726183,0.00030849);(65.985764,0.00021885);(66.493232,0.00023207);(69.60327,0.00005748);(69.837864,0.00013388);(71.017267,0.00006445);(74.147984,0.00024404);(78.399194,0.00010679);(78.942227,0.00016061);(78.984565,0.00009078);(80.162332,0.00010879);(80.394955,0.00010164);(80.972413,0.0000628);(81.475095,0.00013011);(83.04892,0.00014892);(83.93269,0.00021612);(84.384283,0.00020026);(85.50241,0.00027713);(86.499207,0.00011167);(88.973145,0.00009973);(89.023683,0.00009729);(90.346485,0.00028182);(90.932059,0.00013147);(91.390016,0.00012043);(91.738063,0.00023683);(94.689826,0.00012075);(96.958792,0.00094265);(97.576998,0.00013284);(98.238494,0.00006784);(101.953868,0.00014027);(102.054566,0.00007473);(102.372638,0.00010757);(103.038679,0.00053376);(103.239242,0.00013194);(108.569073,0.00006427);(109.085978,0.00015094);(111.360253,0.00007175);(111.364474,0.00006231);(114.044019,0.00024777);(120.679987,0.0001005);(121.064759,0.00024194);(121.645009,0.00015007);(123.992384,0.00024252);(128.843309,0.0002379);(134.936675,0.00007086);(135.080367,0.02877816);(136.083738,0.00178771);(137.019516,0.00027664);(137.059512,0.00296359);(145.300007,0.0001145);(148.051934,0.00162483);(149.059474,0.00054928);(149.350207,0.00010513);(150.031184,0.00154812);(150.067504,0.00106714);(161.03661,0.00013524);(161.059804,0.00031215);(163.037543,0.00283277);(163.075396,1.0);(163.114141,0.00259463);(164.046895,0.00026229);(164.078643,0.09089863);(165.054773,0.00476537);(165.080569,0.00117136);(174.393026,0.00016865);(176.083472,0.00254161);(180.842347,0.00010689);(181.611441,0.00006599);(184.050712,0.00013671);(185.925596,0.00015482);(189.091339,0.00059302);(189.379904,0.00017909);(195.233726,0.00016953);(201.091567,0.00008388);(203.070619,0.00054608);(203.106911,0.00024414);(213.765223,0.00578025);(213.771448,0.00717214);(215.03882,0.00024977);(217.086504,0.00015974);(223.499768,0.00030288);(231.461357,0.00024216);(236.474999,0.0001329);(236.688658,0.0003003);(237.182002,0.00031042);(238.898707,0.00028968);(243.47653,0.00027784);(245.549486,0.00011561);(248.532537,0.00021879);(255.232829,0.00148226);(258.657348,0.0001139);(260.873588,0.00006653);(264.158055,0.00026871);(265.147957,0.00029024);(267.602726,0.00016542);(276.278002,0.00006329);(279.418151,0.00021718);(281.349355,0.00007321);(288.804253,0.00036514);(304.147863,0.00015417);(311.169061,0.00302961);(326.18734,0.00045422);(333.174786,0.00032659);(340.013303,0.00006528);(354.218833,0.00011214);(360.138115,0.0003272);(408.00188,0.0001427);(412.335017,0.00010094);(413.337573,0.00222186);(414.316587,0.00105094);(414.349997,0.01087931);(415.353827,0.00171769);(423.345536,0.00026114);(428.362906,0.00028698);(429.337539,0.00319003);(429.372218,0.00144559)
LC-MS/MS	LC-ESI-QFT	Negative	high	View Spectrum	(50.095189,0.00021462);(50.750678,0.0025203);(50.751888,0.00072616);(50.753045,0.00179102);(51.343207,0.00029138);(52.339327,0.00018616);(52.909441,0.00023231);(53.147639,0.0004368);(53.247816,0.00029347);(54.792819,0.0001925);(55.017558,0.00285042);(55.296126,0.00021599);(56.810848,0.00049192);(56.993611,0.00026526);(57.388852,0.00053096);(58.191718,0.00037584);(58.270479,0.00020056);(58.82453,0.00041752);(59.012445,0.0161713);(59.083279,0.00046428);(59.108251,0.000404);(59.18404,0.00010943);(59.633101,0.00038929);(61.555604,0.00044795);(61.986977,0.01293981);(61.994605,0.00024689);(62.98756,0.00035463);(63.241442,0.00040865);(63.339293,0.00050563);(63.404003,0.0004547);(63.728376,0.00020052);(63.822721,0.00025627);(63.96099,0.00016781);(64.024093,0.00020486);(64.610923,0.00043774);(67.911698,0.00025787);(71.527125,0.00026051);(71.769919,0.00050223);(72.028068,0.0004152);(73.348489,0.00042921);(73.905728,0.00038419);(74.734813,0.00045163);(76.209212,0.00055543);(76.782576,0.00011173);(77.091229,0.0004613);(78.721106,0.00040729);(78.905907,0.00031876);(78.984482,0.00022048);(79.955966,0.00051078);(80.713571,0.00011576);(81.47894,0.00012184);(83.06573,0.00023153);(84.883486,0.00009902);(87.828235,0.00055677);(88.394797,0.00051554);(89.023237,0.00012142);(89.166764,0.00055765);(90.374216,0.00040558);(90.932517,0.00023685);(92.235375,0.00048519);(94.979442,0.00134833);(95.37217,0.0001068);(96.70197,0.00028183);(96.958728,0.00610471);(97.103038,0.00019571);(97.98392,0.00056235);(98.103816,0.00027389);(99.437577,0.00026078);(99.924303,0.00113329);(99.95478,0.00011591);(100.151568,0.0004287);(100.691393,0.0002665);(100.932123,0.00038632);(103.038779,0.0001925);(103.173597,0.00045265);(103.318275,0.00011792);(103.344135,0.00060407);(104.00391,0.00018733);(104.723061,0.00012787);(105.743377,0.00046357);(106.684305,0.00021821);(107.048962,0.00392603);(112.324636,0.00045059);(112.561952,0.00028782);(112.704038,0.00028923);(114.928006,0.00067943);(115.919421,0.00092978);(116.927272,0.00047363);(118.629636,0.00045182);(118.940792,0.00012955);(120.05681,0.00090532);(121.064787,0.00243559);(125.218363,0.00028433);(127.014478,0.00039511);(128.058275,0.00012385);(128.624397,0.00025694);(135.043808,0.00083849);(135.080384,0.13384351);(135.229002,0.00011129);(136.083783,0.01160415);(137.059629,0.01685996);(138.351914,0.00011809);(140.611033,0.00011952);(145.523473,0.0005537);(148.051782,0.00556248);(149.059862,0.00213853);(150.067697,0.00199445);(150.1599,0.00022884);(152.768944,0.00023767);(161.059868,0.00232466);(161.359413,0.00029187);(162.031058,0.00057524);(163.075539,1.0);(163.113702,0.00097381);(163.221067,0.0001366);(164.078791,0.09270919);(165.054849,0.00193385);(165.080861,0.00022071);(168.413463,0.0004618);(173.059927,0.00141204);(174.067741,0.00091659);(175.075267,0.00014586);(176.08352,0.00152364);(177.349254,0.00057176);(179.106484,0.00030339);(183.01132,0.00516656);(184.013578,0.00015028);(186.887457,0.00019543);(187.075691,0.00161199);(188.083392,0.00496586);(189.055204,0.00047307);(189.091354,0.00968399);(193.162221,0.00039023);(193.888351,0.00067942);(200.083752,0.00030794);(200.527676,0.00011407);(201.090329,0.00029389);(202.931775,0.00025194);(203.071095,0.0015981);(203.426011,0.00057453);(208.6918,0.00010161);(211.434198,0.00051758);(211.647192,0.00022534);(214.599645,0.00012818);(215.589595,0.00027467);(216.538122,0.00018893);(217.086112,0.00033631);(220.158222,0.00185774);(220.169288,0.00321528);(220.201885,0.00042179);(224.67291,0.00012833);(235.153692,0.00023234);(238.928109,0.00012193);(247.421353,0.00010892);(250.444813,0.00020833);(259.610396,0.00081048);(259.637071,0.00107722);(262.452091,0.0003182);(265.511122,0.00065665);(266.599185,0.00019112);(273.027598,0.00011338);(277.473596,0.00039247);(288.99507,0.00020365);(300.313281,0.00028629);(304.529147,0.00055039);(309.567515,0.00027913);(311.167908,0.00017864);(334.602741,0.00039292);(343.947547,0.00031336);(353.543373,0.00014506);(360.669322,0.00046975);(386.008767,0.00025637);(397.412262,0.00041803);(430.463275,0.00016433);(434.303129,0.00061611)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(97.102,0.018);(111.118,0.02);(149.097,0.011);(163.112,0.036);(164.084,0.064);(165.092,1.0);(166.096,0.093);(177.092,0.012);(191.108,0.017);(205.123,0.049);(219.139,0.013);(429.374,0.082);(430.382,0.49);(431.386,0.165);(432.389,0.018)

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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Showing entry for alpha-Tocopherol