precursor

Showing entry for lupeol

Identification

PhytoHub ID
PHUB000174
Name
lupeol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
426.729
Monoisotopic Mass
426.38616623
Chemical Formula
C30H50O
IUPAC Name
(1R,3aR,5aR,5bR,9S,11aR)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysen-9-ol
InChI Key
MQYXUWHLBZFQQO-KIIHVYTKSA-N
InChI Identifier
InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21?,22?,23?,24-,25?,27+,28-,29+,30+/m0/s1
SMILES
CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)C12
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.95e-04 g/l
LogS (ALOGPS)
-6.34
LogP (ALOGPS)
5.97
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
20.23
Refractivity
130.90829999999997
Polarizability
53.78003505695064
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-0.835121835136265
pKa (strongest acidic)
19.48943339017772
Number of Rings
5
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Triterpenoids
Sub-class
Miscellaneous triterpenoids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Triterpenoids
Direct Parent Name
Triterpenoids
Alternative Parent Names
["Cyclic alcohols and derivatives", "Hydrocarbon derivatives", "Secondary alcohols", "Steroids and steroid derivatives"]
External Descriptor Annotations
Not Available
Substituent Names
["Alcohol", "Aliphatic homopolycyclic compound", "Cyclic alcohol", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Secondary alcohol", "Steroid", "Triterpenoid"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
LC-MS/MSLC-ESI-QFTNegativemediumView Spectrum(50.091502,0.00016239);(50.49385,0.00013659);(51.550696,0.00016775);(53.030696,0.00015411);(53.654801,0.00013976);(54.991471,0.00018788);(55.219297,0.0001947);(57.487127,0.00015665);(57.620079,0.00015247);(58.207494,0.00016255);(58.994832,0.00052168);(59.012488,0.01535365);(59.571801,0.00014059);(59.990772,0.00016595);(60.974021,0.00635344);(61.775949,0.00017742);(61.987055,0.00160756);(62.264385,0.00016585);(63.943429,0.00113338);(63.96108,0.02630192);(64.330614,0.0001463);(64.951171,0.01859399);(66.310916,0.00015361);(66.946981,0.00055725);(67.188021,0.00018005);(67.916973,0.00016334);(68.003545,0.00015188);(68.391657,0.00016736);(68.78245,0.00016384);(69.033195,0.00021829);(69.120168,0.00017396);(69.413304,0.00013622);(70.178351,0.00015687);(71.012478,0.00033081);(73.678267,0.00015209);(74.715716,0.00015153);(75.007411,0.00039204);(75.031974,0.00013716);(76.171186,0.00017745);(76.951202,0.0194055);(77.527708,0.00014356);(78.947172,0.00019817);(78.966847,0.01245255);(78.984595,0.0387503);(78.988728,0.00017545);(79.506843,0.00015324);(79.938473,0.0004174);(79.942587,0.00015019);(79.952084,0.00018744);(79.956019,0.16171059);(79.988097,0.00024128);(80.950393,0.00094117);(80.963851,0.35001699);(80.977823,0.00034665);(80.980477,0.00039283);(80.983038,0.00014554);(81.033185,0.00047011);(81.951864,0.00556915);(81.963233,0.00205137);(82.031768,0.00017119);(82.959676,0.01682092);(82.968087,0.00113618);(83.048932,0.00781685);(83.653399,0.00016226);(83.837765,0.00015565);(84.511098,0.00016587);(87.007504,0.00270266);(88.392583,0.00015987);(89.023279,0.00016268);(90.040259,0.00016494);(90.966855,0.00195386);(90.984663,0.00139592);(92.946164,0.00701916);(92.982602,0.0013528);(93.000312,0.00346333);(93.971726,0.00209245);(94.979579,0.10290643);(95.915481,0.02141282);(95.950955,0.00164699);(95.982917,0.00050908);(96.923305,0.00713936);(96.941133,0.00234319);(96.958823,0.13465088);(96.975293,0.00388703);(97.640141,0.00016184);(97.911301,0.00129496);(97.958413,0.00015492);(97.986474,0.00016435);(98.954703,0.00614787);(98.962972,0.00019588);(99.00755,0.00034623);(99.924567,0.00742996);(102.94583,0.01023231);(105.985571,0.00016789);(106.979566,0.0001679);(108.42682,0.00016331);(108.73654,0.00015503);(108.923387,0.01443643);(108.995335,0.00071522);(109.828589,0.00019923);(110.919377,0.00047524);(110.93908,0.01557893);(110.956874,0.02973913);(110.974557,0.13162368);(111.080443,0.00043096);(111.428964,0.00016405);(111.928182,0.0087566);(111.977894,0.00019695);(112.93608,0.10553877);(112.952644,0.00209552);(112.97037,0.00468478);(112.978765,0.0001755);(113.023429,0.00027194);(113.642593,0.0001753);(113.935194,0.00017633);(114.931927,0.00845529);(115.002479,0.00032548);(115.919549,0.00526213);(116.486838,0.00015051);(116.927341,0.00273678);(117.685605,0.00016928);(118.923089,0.00289455);(118.940878,0.0334401);(118.962219,0.0001402);(120.943584,0.0001374);(120.956586,0.00062287);(121.111867,0.00020426);(122.956531,0.00067451);(122.974443,0.00088659);(123.352679,0.00014727);(124.936099,0.00548128);(124.948018,0.00308863);(124.954711,0.00141512);(124.972556,0.01275045);(124.990273,0.00243364);(125.943764,0.00020493);(126.30636,0.00014164);(126.925316,0.00334373);(126.943604,0.00117809);(126.951786,1.0);(126.979439,0.00095886);(127.869368,0.00039137);(127.950946,0.00781284);(127.955541,0.00506204);(128.034132,0.00419163);(128.895342,0.0001824);(128.947547,0.05274892);(128.955954,0.00292377);(130.959394,0.00038303);(132.904593,0.00830741);(132.956697,0.00175462);(132.977311,0.0003999);(134.900323,0.00092625);(134.91812,0.03034228);(134.972314,0.00652739);(136.890691,0.00020974);(136.913969,0.00059479);(137.460603,0.0001693);(138.951821,0.01174457);(138.969765,0.00054944);(140.931447,0.0001956);(140.947648,0.00199336);(140.967448,0.0883092);(140.985063,0.00177834);(141.867172,0.00023111);(141.896804,0.00035978);(141.971372,0.00032981);(142.911126,0.00696091);(142.928853,0.00016779);(142.938528,0.00108934);(142.943437,0.00017918);(142.963247,0.00658821);(143.894244,0.00160115);(143.900404,0.05052362);(144.317541,0.0001557);(144.893382,0.00038612);(144.901419,0.00020526);(144.908222,0.01571825);(145.896239,0.00564719);(146.168774,0.0001887);(146.890147,0.000198);(146.904063,0.00073994);(146.920003,0.00013968);(147.927955,0.00172694);(148.933835,0.01186987);(150.892073,0.00107779);(150.967197,0.00181191);(152.89397,0.00336569);(152.916201,0.00013781);(152.96746,0.0002035);(153.295886,0.00013804);(154.928783,0.00039089);(154.946776,0.00108516);(154.983165,0.00221778);(156.908348,0.07347674);(156.919624,0.00031956);(156.926404,0.00014285);(156.944832,0.01313358);(156.962478,0.0326104);(157.862103,0.00019136);(157.916239,0.00117289);(158.845753,0.00530606);(158.903991,0.00399476);(158.924025,0.11175431);(158.932793,0.00188178);(158.93981,0.00080977);(158.958129,0.00169565);(159.841393,0.00021469);(159.85903,0.00061613);(160.841102,0.04724411);(160.920097,0.00025777);(161.001327,0.00020556);(161.484489,0.00018147);(162.838167,0.03745198);(162.949654,0.00047901);(163.003021,0.00014788);(163.886797,0.00265051);(164.835123,0.00426621);(164.928753,0.00206578);(166.890423,0.00717851);(166.907967,0.00316446);(166.944546,0.02258084);(167.034141,0.00051906);(168.887764,0.00014849);(169.896873,0.00064858);(170.889598,0.00120352);(170.924031,0.00228716);(170.978258,0.00224212);(171.260029,0.0001629);(171.88744,0.00117768);(171.982412,0.0001845);(172.867896,0.00745156);(172.884913,0.00089939);(172.939795,0.17114957);(172.957395,0.03100337);(173.911262,0.00070073);(173.940492,0.00018099);(174.864735,0.00358646);(174.910647,0.00588384);(174.935512,0.00848898);(175.872845,0.02264847);(175.909175,0.00016728);(177.381236,0.00019204);(177.868497,0.00135528);(178.926481,0.0002418);(178.944568,0.00412751);(178.963419,0.00018729);(179.881771,0.0009953);(180.906225,0.02401433);(180.923343,0.00021623);(180.960417,0.00631042);(182.885507,0.01544028);(182.903136,0.03218497);(183.911829,0.0001684);(184.875744,0.00016897);(184.918912,0.07621151);(184.939817,0.00031086);(185.89245,0.00014919);(186.866932,0.0003627);(186.914416,0.00482257);(186.955423,0.00422181);(186.973592,0.0002185);(187.864882,0.00021574);(188.86261,0.00030783);(188.880633,0.00295227);(188.891852,0.00037768);(188.909937,0.00016084);(188.917685,0.00079521);(188.926469,0.00232391);(188.935117,0.0031852);(188.95225,0.0028904);(189.030817,0.00018976);(189.888611,0.0301743);(189.937691,0.00021003);(190.895637,0.00143591);(190.929762,0.00019209);(191.034153,0.0001613);(191.830784,0.0001692);(191.884284,0.00396599);(192.92393,0.00018087);(194.905193,0.00016962);(194.921795,0.00479351);(194.939558,0.00162013);(196.901288,0.01589973);(196.918508,0.00599772);(198.862647,0.00325042);(198.879982,0.0003784);(198.924772,0.00016937);(198.934617,0.0114796);(199.169713,0.00015812);(200.882637,0.00092579);(200.892739,0.00086217);(200.913911,0.04172205);(200.929745,0.00101447);(201.88022,0.00069177);(202.877864,0.00099019);(202.896693,0.00068051);(202.932837,0.00287395);(204.912318,0.00802653);(204.929349,0.00281606);(206.900463,0.00321771);(206.940805,0.00014483);(207.853627,0.00015205);(207.895453,0.0019438);(208.896467,0.00047055);(210.899346,0.00279789);(210.916927,0.00233571);(210.934758,0.00635632);(211.836101,0.00019924);(211.854567,0.00043636);(212.878675,0.0374591);(212.895618,0.00448638);(212.950494,0.00023323);(213.802781,0.0052355);(213.808513,0.00477303);(213.820601,0.00551923);(213.851981,0.00076647);(214.874429,0.00589949);(214.899526,0.00155205);(214.929739,0.03282865);(215.848679,0.01479778);(216.859637,0.00057109);(216.894396,0.0003052);(216.909017,0.00219755);(216.925036,0.00126369);(217.85761,0.00098085);(217.930891,0.00016589);(218.839084,0.00097621);(218.855389,0.00312107);(218.866749,0.00183348);(218.883181,0.0087745);(220.834824,0.00016397);(220.852789,0.00716444);(220.864239,0.00191084);(220.880879,0.00055879);(220.899206,0.00844727);(220.916598,0.00410894);(221.084788,0.00198744);(221.862491,0.0001952);(221.871035,0.00018018);(222.849974,0.00426529);(222.861446,0.00031287);(222.88136,0.00197749);(222.89589,0.00839596);(223.890904,0.00030984);(223.978254,0.00023258);(224.971155,0.00152272);(225.674305,0.0001865);(226.894101,0.00345532);(226.911721,0.00321648);(227.018925,0.00016423);(227.849073,0.0005445);(228.873502,0.06298273);(228.891585,0.00505868);(228.946153,0.00039497);(230.907133,0.04693572);(230.927107,0.00117365);(232.855168,0.00111719);(232.873506,0.00036432);(232.902749,0.00205487);(233.008454,0.00037196);(233.852844,0.00024726);(234.834704,0.00018079);(234.849789,0.00035592);(234.922185,0.00014799);(234.932301,0.00041573);(236.829887,0.0001397);(238.838186,0.00091329);(238.873415,0.00676248);(238.885484,0.00021486);(239.868516,0.00016368);(240.838585,0.00049449);(242.585399,0.00013534);(242.892348,0.00021999);(242.907202,0.01641848);(244.878273,0.00768523);(244.902285,0.00089376);(244.922677,0.00632744);(244.935814,0.00019784);(245.859075,0.00106898);(246.423244,0.00023339);(246.847545,0.00172498);(246.90288,0.000279);(246.918189,0.00020084);(247.83842,0.00040361);(248.079564,0.00041282);(248.867671,0.00016227);(248.89326,0.00050829);(249.865422,0.00013841);(250.846723,0.00105463);(250.86223,0.00014163);(251.844678,0.00017496);(252.842898,0.00040639);(252.889235,0.0142776);(253.429819,0.00013655);(253.468657,0.00016939);(253.484531,0.00016549);(254.855016,0.00031863);(254.868067,0.00092948);(254.883909,0.00076294);(255.144753,0.00017464);(255.232024,0.00027882);(255.841003,0.00092459);(255.877467,0.00024026);(256.834288,0.00020104);(257.831226,0.00015589);(258.883915,0.00507297);(260.125294,0.00013996);(260.863625,0.06052292);(260.917237,0.00158046);(262.859838,0.00329518);(262.879032,0.0108736);(266.823859,0.00207427);(266.868527,0.00076586);(268.819858,0.00038048);(268.869009,0.00123309);(269.966042,0.00028518);(270.810603,0.00036263);(271.815547,0.00102149);(273.826999,0.00121228);(274.82423,0.00235897);(274.858017,0.00019693);(274.879687,0.01315544);(275.024747,0.000172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LC-MS/MSLC-ESI-QFTNegativehighView 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LC-MS/MSLC-ESI-QFTNegativehighView 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LC-MS/MSLC-ESI-QFTPositivemediumView 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LC-MS/MSLC-ESI-QFTPositivehighView 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LC-MS/MSLC-ESI-QFTPositivehighView Spectrum(51.400334,0.00136571);(51.940801,0.06037921);(51.94284,0.0016655);(52.205283,0.00149715);(52.24395,0.00137954);(52.380501,0.00143635);(52.663739,0.00147253);(52.836905,0.00133426);(52.940861,0.0021458);(53.003025,0.0183732);(53.039416,0.0272029);(53.081688,0.00143269);(53.434708,0.00168754);(53.784417,0.00157485);(53.93927,0.00174789);(54.968841,0.00131768);(55.018666,0.02604077);(55.055069,0.42554785);(55.218706,0.00148048);(55.563274,0.00151572);(55.790664,0.00148575);(56.050319,0.03779258);(56.058398,0.00456525);(56.151099,0.00159007);(56.43242,0.00167034);(56.503691,0.00151096);(56.965607,0.08935059);(57.034287,0.05133373);(57.041409,0.00165361);(57.070718,0.68093603);(57.696038,0.00150098);(58.065956,0.10102013);(58.074068,0.007571);(58.299317,0.00146015);(58.709038,0.00150632);(58.740828,0.00158107);(58.80036,0.00133236);(58.948281,0.00182973);(58.995694,0.00192349);(59.049971,0.54632941);(59.061178,0.01006293);(59.554833,0.0017708);(59.720808,0.00138866);(59.962877,0.00145634);(60.045165,0.00927208);(60.053368,0.00166392);(60.068624,0.00162104);(60.175425,0.00136173);(60.731022,0.00154974);(60.899634,0.00144945);(61.011447,0.28519446);(62.019277,0.34334652);(62.505329,0.00160405);(62.560371,0.00143627);(62.98252,0.32152585);(62.990563,0.01342467);(63.007169,0.00159897);(63.027133,0.00165304);(63.335032,0.00149201);(63.492536,0.00150241);(63.998511,0.02218806);(64.830168,0.00143751);(65.03935,0.01666112);(65.994133,0.00176594);(66.065184,0.00165104);(66.681943,0.00173303);(67.053167,0.00169214);(67.05502,0.42367251);(67.070618,0.00144582);(67.612502,0.00141384);(67.935907,0.00190174);(68.0503,0.00164034);(68.058331,0.00768035);(68.81574,0.00159768);(68.943441,0.01251684);(69.034272,0.01698343);(69.070637,0.42666741);(69.126365,0.00139299);(69.943653,0.00160908);(69.959586,0.00134145);(70.065884,0.04327389);(70.074028,0.00159026);(70.183876,0.00147093);(70.513844,0.00152114);(70.958604,0.00154302);(71.049888,0.34001145);(71.086284,0.26952344);(71.097429,0.0014746);(71.982633,0.00148563);(72.044973,0.00149624);(72.07754,0.00132683);(72.081522,0.00956162);(72.725841,0.0014508);(72.937937,0.00680691);(73.011107,0.00196654);(73.029155,0.01652738);(73.047571,0.28399654);(73.065479,0.0307921);(73.444044,0.00143443);(74.62818,0.00173291);(75.027083,0.00180735);(75.044711,0.00228647);(77.238751,0.00134665);(78.695842,0.00146091);(78.956369,0.07390943);(78.958724,0.00198019);(78.967861,0.00371541);(79.021909,0.29724581);(79.054952,0.23885954);(79.673779,0.00189904);(80.050234,0.00732882);(80.058272,0.00164141);(80.954372,0.00163929);(81.013049,0.00140136);(81.017673,0.0125983);(81.034196,0.00462806);(81.070562,0.48381497);(81.073401,0.00216348);(81.222939,0.00175134);(81.851058,0.00180723);(82.065774,0.00615517);(82.07394,0.01220071);(82.533617,0.00139145);(82.605349,0.00132379);(82.632658,0.00161644);(82.656476,0.00153654);(83.049809,0.03445767);(83.061044,0.05210169);(83.086211,0.14215603);(83.638807,0.00138311);(83.644248,0.00141935);(84.045051,0.07522475);(84.081483,0.00159989);(84.495471,0.00139544);(84.647797,0.0016245);(85.029288,0.00414637);(85.065448,0.01907147);(85.101861,0.1056723);(85.278896,0.00161173);(86.041438,0.00172935);(86.060712,0.00170142);(86.097117,0.00431824);(87.044695,0.0572364);(88.318858,0.00152092);(88.882734,0.0017194);(89.060345,0.05066336);(89.964361,0.00649825);(90.94838,0.00475978);(90.980683,0.001883);(91.054849,0.22008994);(91.057924,1.0);(91.203444,0.00143404);(91.257869,0.00168154);(91.537664,0.00148507);(91.712481,0.00154966);(91.826236,0.00142495);(91.964655,0.0969646);(92.058135,0.00490843);(92.962597,0.00544167);(92.983256,0.00621029);(93.034222,0.00179739);(93.037318,0.04202342);(93.070494,0.35302136);(93.540677,0.0014236);(93.562036,0.00148507);(93.960025,0.01155129);(94.065642,0.00202298);(94.073877,0.01055033);(95.049701,0.06007965);(95.086087,0.43084565);(95.258603,0.00149684);(95.383225,0.00162799);(96.081454,0.00406399);(96.089449,0.01572733);(96.633636,0.00145753);(96.957905,0.00159845);(97.065331,0.0372449);(97.101696,0.05990969);(97.759519,0.00184712);(97.880375,0.00147701);(97.928251,0.00143759);(98.060676,0.00361502);(98.096984,0.01889092);(98.975929,0.04386442);(99.044573,0.0177062);(99.081156,0.00162242);(99.740525,0.0016431);(99.896757,0.00141916);(100.076212,0.00215002);(100.263262,0.00144805);(101.003647,0.10107824);(101.060211,0.04639071);(101.187205,0.00152148);(101.634518,0.00153698);(102.055265,0.00181352);(102.211856,0.0016404);(102.948711,0.015353);(103.039379,0.00420272);(103.054745,0.00929351);(103.058721,0.00147153);(104.8303,0.00148067);(105.045117,0.00382807);(105.070313,0.26531647);(105.073603,0.03353263);(105.954587,0.0014786);(106.065553,0.00373948);(106.0737,0.01185721);(107.049607,0.00537758);(107.085976,0.32317717);(107.727406,0.00163444);(108.089281,0.00759291);(108.171768,0.0015145);(108.235812,0.00153401);(108.962972,0.00146435);(108.978415,0.00158299);(109.065075,0.02596108);(109.101607,0.18626475);(109.56546,0.00169708);(109.79231,0.00136922);(109.906261,0.00171807);(110.104967,0.00179067);(110.674881,0.0015784);(111.0444,0.00592446);(111.080823,0.01421218);(111.521737,0.00160725);(112.734677,0.00145403);(113.710307,0.00167107);(114.51057,0.00148362);(115.054481,0.0035767);(115.379868,0.00155134);(116.071123,0.0018831);(116.964163,0.00975);(116.982209,0.00141197);(116.986228,0.05880204);(117.070165,0.05371893);(117.964253,0.00216811);(118.065082,0.00203486);(118.416347,0.00139374);(118.917484,0.00138139);(118.943241,0.00636172);(118.990334,0.00187164);(119.049523,0.00382716);(119.085876,0.26058278);(119.951394,0.00231076);(120.081115,0.00211114);(120.089183,0.00776568);(120.958998,0.00189165);(121.028707,0.02617305);(121.06505,0.04192268);(121.101443,0.17783663);(121.95725,0.00249535);(122.104892,0.00816014);(122.922509,0.00161717);(122.940908,0.00178969);(123.080631,0.02026995);(123.117158,0.02405856);(125.936066,0.01658632);(126.602558,0.00154503);(127.021198,0.00175494);(128.062202,0.00199682);(128.166736,0.00178483);(128.560927,0.00148301);(128.96405,0.01442737);(129.070168,0.01925765);(129.964119,0.00513427);(130.065307,0.00173201);(130.077917,0.00191838);(130.979629,0.02927048);(131.085665,0.10087051);(131.967278,0.00146043);(131.979614,0.01091547);(132.081103,0.00192123);(132.45384,0.00149851);(133.065123,0.00645071);(133.10137,0.16400163);(134.104306,0.00551837);(134.972783,0.00348713);(134.996689,0.04998018);(135.080463,0.02072547);(135.116986,0.0964781);(135.284387,0.00142029);(137.011917,0.00344317);(137.096242,0.01788715);(137.480395,0.00160002);(138.475952,0.00171646);(140.749249,0.00162242);(140.95123,0.00174305);(140.959404,0.00215001);(141.070015,0.01667933);(141.345767,0.00163077);(143.085732,0.03125032);(144.08123,0.00211481);(144.958985,0.02484447);(145.101237,0.12165378);(146.104315,0.00237997);(146.97442,0.28470083);(147.080671,0.00926154);(147.106055,0.00166612);(147.116885,0.09256026);(147.486699,0.00180305);(147.974314,0.09306857);(148.92571,0.06223391);(148.972489,0.02528419);(148.990373,0.00272904);(149.045012,0.06812058);(149.071209,0.00218899);(149.096279,0.00177519);(149.132415,0.00684241);(149.239773,0.0017056);(150.921483,0.01174617);(150.92852,0.00186972);(150.950855,0.0017845);(150.96867,0.00167421);(152.989354,0.01925087);(153.007001,0.00439229);(153.95937,0.00146635);(154.96897,0.00185436);(155.022062,0.00174984);(155.085604,0.0106786);(156.916717,0.00157206);(157.10136,0.02435814);(158.903837,0.03112696);(158.993498,0.00232015);(159.081015,0.00191444);(159.11698,0.07063247);(160.119691,0.00397701);(160.990321,0.01486254);(161.023398,0.00640072);(161.132592,0.02918126);(161.990616,0.00221825);(163.039257,0.00775836);(163.576851,0.00144821);(163.977469,0.0033461);(164.920639,0.25625238);(166.916443,0.00347907);(167.055586,0.23800905);(169.065338,0.00219426);(169.101541,0.00162809);(170.963479,0.01089896);(171.117037,0.01012902);(171.959865,0.00146044);(172.221899,0.00151116);(172.958099,0.00171076);(173.132628,0.01598572);(175.14813,0.00213271);(176.546522,0.00167957);(176.914326,0.0876977);(178.964463,0.00207946);(179.954691,0.00230153);(180.894817,0.07070095);(181.986589,0.00195982);(182.926761,0.00211667);(183.117226,0.00387557);(183.271218,0.00159573);(184.514307,0.00176504);(184.543205,0.00152619);(185.132553,0.00570329);(186.492381,0.00140097);(187.14734,0.00177705);(187.952288,0.01077892);(188.950397,0.0064184);(188.97411,0.00630776);(189.018476,0.03818092);(189.163678,0.00199735);(189.934643,0.00296125);(190.661627,0.00170066);(191.881433,0.00254599);(192.914834,0.00204693);(194.915803,0.00610353);(194.924851,0.29201274);(197.059927,0.02278048);(198.898891,0.00146226);(199.219979,0.00149055);(200.623744,0.00148258);(202.197379,0.00162727);(203.143234,0.01608919);(204.05599,0.00138867);(204.913362,0.00174951);(205.962857,0.00213859);(206.977829,0.0338473);(207.029096,0.01645361);(207.377896,0.0015185);(207.629329,0.00180676);(207.822515,0.00157853);(208.883737,0.0109308);(208.941028,0.00579137);(209.891826,0.01483281);(210.565439,0.00191836);(211.148609,0.00151415);(212.083879,0.00177881);(212.93535,0.15285331);(215.902231,0.00167489);(218.31864,0.00166073);(218.868798,0.00721902);(219.174276,0.00640227);(219.8566,0.00139456);(220.274736,0.01659703);(220.282223,0.01789425);(220.30811,0.00216441);(222.380839,0.00154816);(222.899076,0.02111691);(223.148359,0.00159317);(224.87829,0.00173768);(225.04312,0.03455264);(225.054707,0.07435847);(225.870035,0.00163206);(226.921083,0.00186037);(227.022499,0.02116183);(228.900466,0.02471063);(230.933131,0.00388864);(231.897163,0.00154538);(232.88584,0.00198788);(233.8914,0.03262278);(234.89193,0.01107874);(238.965736,0.00165453);(240.909455,0.06678574);(241.049723,0.00919638);(242.44698,0.00151497);(242.909937,0.00869442);(243.906904,0.00391303);(244.884887,0.00192364);(244.930774,0.00646703);(245.907594,0.00245314);(246.314437,0.00174501);(246.9107,0.04038298);(248.877603,0.00193649);(248.908039,0.00349124);(250.894051,0.02744067);(251.89498,0.00517624);(253.049626,0.1175385);(255.028723,0.01768287);(260.821997,0.00172341);(262.882434,0.00351132);(262.895273,0.00491211);(263.894448,0.00641011);(266.058023,0.00166774);(268.035205,0.00174468);(269.044382,0.04843264);(271.059907,0.00185277);(274.401758,0.00176607);(274.497457,0.00147709);(275.432594,0.00155958);(275.90211,0.00759177);(276.325559,0.00177502);(276.876231,0.00375975);(276.902375,0.00210369);(279.064996,0.01133611);(281.04433,0.40850649);(283.023571,0.11776837);(284.810155,0.00151664);(285.037321,0.00213576);(285.815767,0.01353253);(287.272,0.00161302);(287.831425,0.00956274);(292.907404,0.00238268);(296.031418,0.00849638);(296.906424,0.00144312);(297.039555,0.09744738);(297.267654,0.0018985);(297.640909,0.00155872);(298.047649,0.00161276);(299.019106,0.00187741);(299.054376,0.00197109);(299.076179,0.00204257);(299.675076,0.00165202);(301.034577,0.00561369);(301.810057,0.0021264);(302.818214,0.03590005);(305.046571,0.0019035);(307.251455,0.00188263);(309.039311,0.37613495);(312.839103,0.06475205);(313.070037,0.00232699);(323.05985,0.00165662);(324.887943,0.01396691);(324.987255,0.00652056);(326.818113,0.00624186);(327.048888,0.00172535);(327.82587,0.03255843);(328.834139,0.00202514);(334.270248,0.00158972);(341.164966,0.00170674);(341.783773,0.00196303);(342.341345,0.00155813);(342.898394,0.00213473);(342.997514,0.05250141);(344.828758,0.10420339);(358.064475,0.00164382);(366.512981,0.00155677);(372.884539,0.00322252);(376.858847,0.00175529);(379.84438,0.0016498);(383.112805,0.09804086);(386.047722,0.00159201);(389.904183,0.00176878);(393.652941,0.00173248);(401.678747,0.0015306);(416.856355,0.00344628);(423.694679,0.0017273);(428.33657,0.00169863)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(69.06987671,0.5879757933);(83.08552677,0.6152280309);(123.1168269,0.7106085842);(137.132477,0.9439028113);(151.148127,0.7106085842);(155.1430416,0.5017437155);(191.1794272,0.7106085842);(205.1950772,0.9439028113);(219.2107273,0.7106085842);(223.2056419,0.5017437155);(259.2420274,0.7106085842);(273.2576775,0.9439028113);(287.2733275,0.7106085842);(291.2682422,0.5017437155);(325.2889776,0.5874284279);(327.3046277,0.7032350275);(339.3046277,0.532041604);(341.3202777,0.583583812);(365.3202777,0.9868980333);(367.3359278,1.556950759);(369.3515779,1.92821778);(383.3308424,1.145224788);(385.3464925,1.234099055);(387.3621425,2.169898984);(393.3515779,0.8044911479);(395.3672279,0.5642517636);(397.382878,0.9642536103);(399.3621425,0.8671761867);(409.382878,27.32655458);(411.3621425,1.311708216);(427.3934427,26.24992353)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(121.1011768,1.320043384);(123.1168269,1.322895471);(135.1168269,1.547591227);(137.132477,1.649436399);(149.132477,1.326312015);(151.148127,1.322895471);(189.1637771,1.326312015);(191.1794272,1.322895471);(203.1794272,1.547591227);(205.1950772,1.649436399);(217.1950772,1.326312015);(219.2107273,1.322895471);(257.2263773,1.326312015);(259.2420274,1.322895471);(271.2420274,1.547591227);(273.2576775,1.649436399);(285.2576775,1.47822791);(287.2733275,1.322895471);(325.2889776,1.734890021);(327.3046277,1.766610665);(339.3046277,1.350541096);(341.3202777,1.546297116);(353.3202777,2.70853933);(355.3359278,1.535945096);(365.3202777,1.533790188);(367.3359278,2.180505187);(369.3515779,2.228216024);(383.3308424,1.761239577);(409.382878,8.146107784);(411.3621425,1.432586663);(427.3934427,5.955466634)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(65.03857658,1.512787768);(67.05422664,1.337883534);(121.1011768,1.608860173);(123.1168269,1.750333219);(135.1168269,1.452097286);(137.132477,1.684027383);(149.132477,1.960997822);(151.148127,1.750333219);(189.1637771,1.960997822);(191.1794272,1.750333219);(203.1794272,1.452097286);(205.1950772,1.684027383);(217.1950772,1.960997822);(219.2107273,1.750333219);(257.2263773,1.960997822);(259.2420274,1.750333219);(271.2420274,1.452097286);(273.2576775,1.684027383);(285.2576775,2.016713959);(287.2733275,1.750333219);(325.2889776,2.475003292);(327.3046277,1.786176739);(339.3046277,2.139056367);(341.3202777,1.326681222);(353.3202777,2.679657137);(355.3359278,1.179028567);(393.3515779,1.591674137);(395.3672279,1.428853109);(397.382878,2.166888789);(399.3621425,2.054437909);(411.3621425,2.618690157)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(395.3683251,1.043172992);(397.3475896,0.7894831463);(397.3839751,0.8740660374);(407.3683251,13.53768162);(409.3475896,1.293221019);(425.3788898,77.39747489)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(367.337025,0.8587024253);(395.3683251,0.9369483871);(397.3475896,0.9496551893);(407.3683251,23.5604572);(409.3475896,2.830417535);(425.3788898,57.4024407)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00328823,0.7821764431);(43.0189383,2.358468447);(67.0553238,0.866600163);(71.05023842,0.7967090791);(81.07097387,0.866600163);(99.08153855,0.8332088206);(275.2380392,0.7539748226);(285.2587746,0.7539748226);(303.2693393,0.7539748226);(325.2900748,1.445803859);(337.2900748,0.9789795324);(339.3057248,1.293104035);(343.3006394,0.9384831354);(357.3162895,0.9384831354);(367.337025,0.859614793);(369.3162895,1.473645186);(379.337025,1.583878931);(381.3162895,0.9923216272);(381.352675,2.72481377);(383.3319396,1.028319743);(385.3475896,0.825167174);(391.337025,2.589523767);(393.3162895,10.27327047);(393.352675,2.661903016);(395.3319396,2.940706162);(395.3683251,2.50280694);(397.3475896,4.127911468);(397.3839751,0.9889029471);(407.3683251,0.9735693788);(409.3475896,16.41801362);(425.3788898,2.959504047)

Food Sources

NameGroup
PeanutNuts PublicationsShow

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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