precursor

Showing entry for Humulene-alpha

Identification

PhytoHub ID
PHUB000130
Name
Humulene-alpha
Systematic Name
Not Available
Synonyms
  • Caryophyllene-alpha
  • Didymocarpene
  • Humulene
CAS Number
Not Available
Average Mass
204.357
Monoisotopic Mass
204.187800773
Chemical Formula
C15H24
IUPAC Name
Not Available
InChI Key
FAMPSKZZVDUYOS-HRGUGZIWSA-N
InChI Identifier
InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+
SMILES
C\C1=C/CC(C)(C)\C=C\C\C(C)=C\CC1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.08e-02 g/l
LogS (ALOGPS)
-4.28
LogP (ALOGPS)
6.07
Hydrogen Acceptors
Not Available
Hydrogen Donors
Not Available
Rotatable Bond Count
Not Available
Polar Surface Area
Not Available
Refractivity
Not Available
Polarizability
Not Available
Formal Charge
Not Available
Physiological Charge
Not Available
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
Not Available
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Sesquiterpenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Sesquiterpenoids
Direct Parent Name
Sesquiterpenoids
Alternative Parent Names
["Branched unsaturated hydrocarbons", "Cyclic olefins", "Unsaturated aliphatic hydrocarbons"]
External Descriptor Annotations
["Humulane sesquiterpenoids", "Humulenes", "alpha-humulene"]
Substituent Names
["Aliphatic homomonocyclic compound", "Branched unsaturated hydrocarbon", "Cyclic olefin", "Humulane sesquiterpenoid", "Hydrocarbon", "Olefin", "Sesquiterpenoid", "Unsaturated aliphatic hydrocarbon", "Unsaturated hydrocarbon"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(15.02292522,0.3991504936);(16.02639357,0.004647702);(17.03857442,0.1691993541);(18.04211333,0.002020922);(173.1324696,10.63287357);(174.1358754,1.574423402);(175.1392891,0.1079012207);(187.1481188,1.484565053);(188.1515264,0.2368850097);(188.1559434,6.405021923);(189.1549416,0.0175968406);(189.1593537,1.022979891);(189.163768,49.61448346);(190.162772,0.0760733062);(190.167181,7.931634569);(191.1706024,0.590466695);(202.1715926,0.6157369758);(203.1750044,0.1054198627);(203.1794172,2.934877018);(204.1784237,0.0084456189);(204.1828315,0.5029183759);(204.1872418,13.09596685);(205.1862536,0.040330969);(205.1906586,2.246079975);(206.1940836,0.1803009487)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(173.1324696,9.921939548);(188.1559434,7.027422339);(189.163768,46.72614299);(190.167181,7.469889137);(203.1794172,3.256465196);(204.1872418,15.22611785)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(173.1324696,9.921939548);(188.1559434,7.027422339);(189.163768,46.72614299);(190.167181,7.469889137);(203.1794172,3.256465196);(204.1872418,15.22611785)
LC-MS/MSLC-ESI-QFTNegativemediumView Spectrum(50.027775,0.00106556);(51.592882,0.00089672);(52.361872,0.00110963);(52.718406,0.00083269);(52.917058,0.00095944);(53.146974,0.00088112);(53.243599,0.0008934);(53.334868,0.00096851);(53.354971,0.00089307);(53.508206,0.00099162);(53.885388,0.00094885);(54.33172,0.00094112);(54.745792,0.001102);(55.297979,0.00102697);(55.306734,0.00101467);(57.033212,0.18486152);(57.425702,0.00101385);(57.936856,0.00111455);(59.012483,0.54438685);(60.015822,0.02064943);(60.409609,0.00088295);(60.417188,0.00088949);(60.544012,0.00100781);(61.260865,0.00102486);(61.977109,0.00091165);(61.97841,0.0013117);(61.986989,1.0);(61.996226,0.00350413);(63.209052,0.0008441);(65.159784,0.00092691);(65.395824,0.00101342);(67.138963,0.00106695);(68.253069,0.00091203);(68.788085,0.00091125);(69.033242,0.01576108);(69.196278,0.00109818);(70.253591,0.0010215);(71.012527,0.05017459);(71.048886,0.02713217);(72.435003,0.00088282);(72.750757,0.00096742);(72.991759,0.03302696);(73.02818,0.05835589);(73.879791,0.00096368);(74.6848,0.00090285);(74.937295,0.00294657);(75.007432,0.02199088);(78.984579,0.00739086);(79.956012,0.00950904);(80.96388,0.02886632);(81.033267,0.00093457);(81.069643,0.02790933);(82.073052,0.00502835);(82.244647,0.00123591);(83.048915,0.05380841);(83.158013,0.00111549);(85.02819,0.05753018);(85.064554,0.03109029);(87.007441,0.07609168);(87.043867,0.12126223);(88.047131,0.00104246);(88.953048,0.00105652);(89.023137,0.30098804);(89.252967,0.00102526);(89.561421,0.00101699);(89.924394,0.0281706);(90.026476,0.21325987);(90.932215,0.01235834);(91.027282,0.03846183);(91.141626,0.00102393);(92.01595,0.00098188);(92.177635,0.00092312);(93.317616,0.00099033);(95.049003,0.00219674);(96.438168,0.00091698);(96.958854,0.00121673);(97.028243,0.00479613);(97.064576,0.02853825);(98.068333,0.00085424);(98.350552,0.00102988);(99.043818,0.03310073);(99.080254,0.02202572);(99.924565,0.07123999);(99.927837,0.00163401);(100.083666,0.00205623);(100.442327,0.00093817);(100.924851,0.0011308);(101.023127,0.00365464);(101.059535,0.05353347);(101.979566,0.00229144);(102.055014,0.00189106);(103.344245,0.00092787);(103.918894,0.00605498);(104.068292,0.00087708);(104.926824,0.0010778);(104.947963,0.00128992);(105.298738,0.00100601);(106.927106,0.00471581);(109.064638,0.03392009);(110.060104,0.00101035);(111.044073,0.00095669);(111.080315,0.00111992);(113.023074,0.00250867);(113.059592,0.00352318);(113.096078,0.00242309);(114.869704,0.00095986);(115.038934,0.00475888);(115.075252,0.00411729);(115.919457,0.00631208);(117.018201,0.07554049);(117.054531,0.05874223);(119.033742,0.00363189);(120.114903,0.00107817);(120.957169,0.00088723);(121.028326,0.81730477);(121.13745,0.00097341);(121.404594,0.00102349);(121.914408,0.08241895);(122.03169,0.05231655);(123.080281,0.00271489);(124.730794,0.00106993);(125.040138,0.00092833);(125.059691,0.02421591);(125.096284,0.00160646);(125.48868,0.00096942);(125.979745,0.06804561);(127.03892,0.02511087);(127.075418,0.01431467);(127.956781,0.00097513);(129.054578,0.02880681);(130.978953,0.02652963);(134.873333,0.00114376);(137.904061,0.00134292);(139.075277,0.00127671);(139.111769,0.00394509);(140.078543,0.00342191);(141.054807,0.00414129);(141.091128,0.01835311);(141.935324,0.0976707);(142.935474,0.00555854);(143.070412,0.02214554);(143.990308,0.00109978);(144.943294,0.00147285);(145.049635,0.13521023);(145.086014,0.09021249);(146.05247,0.00203304);(146.089389,0.00107527);(146.725937,0.00100279);(147.065333,0.00670485);(147.503001,0.00098433);(148.937832,0.00126397);(148.95337,0.00141454);(149.059653,0.00110861);(149.939151,0.00100327);(152.89384,0.00104);(155.10694,0.00125168);(155.143092,0.00164537);(156.024251,0.00702519);(156.683957,0.00098019);(157.085995,0.012741);(157.122518,0.00232268);(157.523159,0.00097015);(157.913676,0.00245678);(158.035794,0.00223779);(158.089389,0.01375249);(158.739268,0.00096925);(158.91203,0.00124599);(158.974034,0.06665469);(159.012136,0.00096457);(159.065451,0.00740961);(159.892957,0.13098021);(160.040428,0.00138201);(160.891792,0.14122687);(160.913013,0.00386353);(160.97547,0.00951205);(161.059856,0.00571565);(161.096343,0.01518585);(161.893077,0.07959683);(162.892498,0.1887549);(163.075988,0.00119429);(163.111402,0.00156763);(164.835183,0.00181717);(164.943273,0.0009822);(167.031741,0.0096906);(169.184889,0.00104655);(171.065736,0.00100986);(171.101839,0.03107084);(173.081193,0.00475803);(173.116763,0.00136353);(173.26103,0.00108458);(174.991634,0.02546641);(175.867637,0.00105511);(177.090904,0.00436478);(183.101017,0.00097898);(184.105567,0.00114993);(185.045031,0.00384662);(185.072078,0.00113366);(185.081133,0.00712807);(185.118351,0.00097862);(187.07549,0.00118009);(187.109851,0.00098275);(190.063003,0.00991664);(195.730649,0.00090734);(201.112617,0.07843634);(201.149259,0.00325017);(201.801568,0.00109561);(201.903919,0.00771676);(202.025375,0.00101646);(202.079361,0.00377325);(202.116033,0.08785136);(202.902682,0.00967403);(202.964002,0.01402038);(202.987165,0.0014258);(203.021944,0.00135982);(203.055578,0.00798823);(203.07086,0.01690008);(203.091999,0.2262525);(203.107328,0.03048124);(203.117728,0.00629288);(203.128283,0.0403158);(203.143919,0.01844213);(203.90449,0.00198953);(204.095763,0.00866406);(204.11167,0.0011568);(204.376006,0.00103754);(204.903389,0.01484912);(204.972715,0.00268122);(205.050564,0.01042762);(205.071063,0.00267199);(205.08653,0.11409133);(205.107551,0.00820156);(205.123001,0.07098838);(205.159239,0.33364023)
LC-MS/MSLC-ESI-QFTPositivemediumView Spectrum(50.247003,0.00073389);(51.752307,0.00069116);(51.792099,0.00070287);(53.002566,0.00085901);(53.038855,0.0017919);(54.052023,0.00075892);(55.018133,0.00640683);(55.054535,0.0971446);(55.061006,0.00079498);(55.66085,0.00074428);(55.934726,0.00694649);(56.006099,0.00085105);(56.057802,0.00188056);(56.55272,0.00077758);(56.965096,0.06372509);(57.03378,0.01554567);(57.070161,0.21112291);(57.780842,0.00093082);(58.073443,0.00481206);(58.83017,0.00067427);(59.049403,0.04478712);(59.694743,0.00062952);(59.986543,0.00070011);(59.99047,0.00320177);(60.044618,0.01390481);(61.01088,0.25248942);(61.039884,0.00932032);(61.426862,0.00068519);(62.014275,0.00279074);(62.018703,0.1209635);(62.970532,0.00076933);(62.98194,0.04412608);(62.983658,0.00081962);(63.006587,0.01084698);(63.026512,0.00078338);(64.874782,0.00074877);(64.97759,0.01265159);(65.662774,0.00064196);(65.837477,0.00069599);(67.054354,0.07113764);(68.504359,0.00071705);(68.837918,0.00083939);(69.033536,0.03715761);(69.069986,0.17783475);(69.402689,0.00073541);(70.065229,0.0027184);(70.073345,0.01037388);(71.049223,0.04863849);(71.085565,0.00975017);(71.541266,0.00074329);(72.080842,0.00930081);(73.064861,0.05815318);(73.610069,0.00089382);(74.060072,0.00695274);(74.975399,0.00211936);(75.173995,0.00074933);(76.075536,0.00081985);(76.90564,0.00074362);(77.434568,0.0007977);(78.84188,0.00072575);(79.021248,0.18048448);(79.054277,0.04602838);(81.016956,0.00313971);(81.033692,0.0008599);(81.056184,0.00091374);(81.067338,0.00417396);(81.06993,0.29460127);(81.294558,0.00072811);(81.750267,0.00074471);(82.073244,0.02970622);(82.406635,0.00071403);(82.947884,0.00190268);(83.049149,0.08882914);(83.085546,0.09623839);(83.73566,0.00089875);(84.044477,0.00078019);(84.088849,0.00299775);(85.028476,0.02494478);(85.039619,0.01624445);(85.064801,0.05169627);(85.741978,0.00083802);(86.003705,0.00289062);(86.096481,0.00384138);(87.044115,0.00587557);(87.055264,0.00568911);(88.086987,0.00066754);(88.139356,0.00073386);(89.034563,0.00648656);(89.059669,0.01909787);(89.529038,0.00075677);(91.054271,0.06774354);(91.092835,0.00068694);(91.543073,0.00081213);(93.069935,0.20349432);(93.073518,0.00072304);(94.073271,0.01538073);(94.582373,0.00076693);(94.597385,0.00111056);(95.049207,0.09575458);(95.085562,0.53521382);(95.537152,0.00069887);(96.052674,0.00081706);(96.088899,0.07270141);(96.988057,0.00076015);(97.028487,0.00347432);(97.064884,0.05178558);(97.10125,0.04032703);(98.0678,0.00076885);(98.511825,0.00074289);(98.814047,0.00081071);(99.044068,0.03436606);(99.08041,0.01341363);(100.991057,0.03854007);(101.003127,0.00916987);(101.023619,0.00075082);(101.059779,0.00696617);(101.978608,0.00081203);(102.091476,0.00236585);(104.992436,0.0090214);(105.044509,0.00073154);(105.069963,0.4224729);(106.073268,0.06310757);(106.14026,0.00071383);(106.999975,0.01138285);(107.049141,0.00769913);(107.085556,0.38152032);(108.016676,0.00083793);(108.056773,0.00091912);(108.088913,0.03787633);(108.493352,0.00613541);(108.781707,0.00077919);(109.02847,0.00086288);(109.064843,0.09921777);(109.101248,0.39472736);(110.104506,0.06129427);(111.04398,0.00696121);(111.080454,0.0437223);(111.116824,0.00348611);(113.059352,0.00142366);(113.64344,0.00081338);(114.127895,0.00071311);(116.005349,0.03702957);(116.052857,0.03116083);(116.966218,0.01446724);(116.985385,0.00086349);(117.069871,0.02890437);(117.381944,0.00066404);(117.498887,0.00089313);(119.001656,0.02630647);(119.049364,0.00156839);(119.085626,0.53767763);(119.849634,0.00073302);(120.088974,0.08648847);(121.064858,0.05206257);(121.069302,0.00078073);(121.101241,0.35000456);(121.830985,0.00085424);(121.874492,0.00083282);(122.059888,0.00087837);(122.072619,0.00501058);(122.104519,0.0482421);(123.04408,0.00591443);(123.080455,0.10624529);(123.116877,0.1048024);(124.083984,0.00084918);(124.120186,0.00919586);(125.059771,0.00449614);(125.096088,0.02741293);(127.075332,0.00491802);(128.022021,0.00081187);(128.106969,0.00970874);(128.985927,0.00543831);(129.038789,0.00082997);(129.054187,0.00089368);(129.069964,0.00482837);(129.38336,0.00078833);(130.049999,0.00077602);(130.238935,0.00092125);(130.981932,0.05645513);(131.085592,0.0977865);(131.981516,0.0011753);(132.088799,0.00573833);(132.958336,0.01068416);(132.977445,0.03694628);(133.064814,0.01123594);(133.101192,0.50052967);(134.104545,0.10337354);(134.978731,0.11923682);(135.044264,0.00082322);(135.080449,0.06433741);(135.116847,0.15575606);(136.12019,0.01909636);(137.011822,0.01937679);(137.059752,0.00521047);(137.096184,0.04117407);(137.132501,0.00532406);(138.03462,0.000958);(139.075118,0.00091769);(139.111762,0.00078231);(140.185621,0.00082005);(141.091125,0.00156561);(142.122696,0.00994218);(143.001567,0.0011516);(143.085639,0.02718919);(143.106678,0.00174392);(143.125676,0.00080944);(144.080634,0.00694432);(144.977793,0.00181744);(144.99768,0.09119981);(145.064762,0.00251085);(145.101207,0.25395917);(145.288244,0.00081434);(145.938069,0.00268303);(145.997023,0.03124455);(146.0600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LC-MS/MSLC-ESI-QFTPositivehighView Spectrum(50.113326,0.00157269);(51.940299,0.00161798);(52.256723,0.00149228);(52.440244,0.00163876);(53.002504,0.00351422);(53.038936,0.01244324);(53.138222,0.00159043);(54.400726,0.00166714);(55.018152,0.01193407);(55.054522,0.22742717);(55.883369,0.00155294);(55.934693,0.01341366);(56.06461,0.00178152);(56.309252,0.00161056);(56.641973,0.00150078);(56.963565,0.00263977);(56.965085,0.23227599);(57.033808,0.01438866);(57.070168,0.2412401);(57.333208,0.00145942);(57.625696,0.00149631);(57.888715,0.00142729);(58.073629,0.00158538);(58.421361,0.00127084);(59.049387,0.04490888);(59.159014,0.00141696);(59.990469,0.00495878);(60.044655,0.01809497);(61.01088,0.33124446);(61.457121,0.00137728);(61.536791,0.00145201);(62.018696,0.1282547);(62.981925,0.04353238);(63.006583,0.00833128);(63.420212,0.00163641);(63.997874,0.00195707);(64.64997,0.00154166);(64.819252,0.00141285);(64.977512,0.00728455);(65.038729,0.00173718);(65.153895,0.00158723);(66.124429,0.00188432);(67.040508,0.00165254);(67.054357,0.20533759);(68.057702,0.00406262);(69.033594,0.05484319);(69.069983,0.31411608);(70.065167,0.00697703);(70.073306,0.01513321);(71.049193,0.07378585);(71.085612,0.00421625);(71.42382,0.00158615);(72.080916,0.00765652);(72.494281,0.00155666);(73.064822,0.05227911);(74.060141,0.00605655);(74.193415,0.00193687);(74.682409,0.00159566);(75.871863,0.00153928);(76.998247,0.00262907);(79.021223,0.18648337);(79.054271,0.12256132);(80.004677,0.00148938);(81.033755,0.00191285);(81.067334,0.00499081);(81.069921,0.43757579);(81.07721,0.0017485);(82.073257,0.04227638);(82.947731,0.01124324);(83.049177,0.1263587);(83.085552,0.11884012);(84.044565,0.00194927);(84.08874,0.00189227);(84.867001,0.00178418);(85.028467,0.01854164);(85.039754,0.00812515);(85.064779,0.05316195);(85.570353,0.00172499);(86.003563,0.01049926);(87.044103,0.00267873);(87.257635,0.00173997);(87.596472,0.0015943);(87.794838,0.00144399);(88.082058,0.00173758);(88.699829,0.00169057);(89.059652,0.00539712);(89.789077,0.00174846);(90.137907,0.00151518);(90.157211,0.00159334);(90.710966,0.00159046);(90.947819,0.00189634);(91.026155,0.00149813);(91.054259,0.17755508);(92.057456,0.0041479);(93.004094,0.00182184);(93.066858,0.00686647);(93.069938,0.35901898);(93.395869,0.00167329);(94.073281,0.0208361);(95.049176,0.14562016);(95.080122,0.00182606);(95.08556,0.69278657);(96.088921,0.08997749);(96.263291,0.00155763);(97.02854,0.00169506);(97.064768,0.04912968);(97.101225,0.03116165);(99.043971,0.01318082);(99.080472,0.00543751);(99.488264,0.00208664);(99.918445,0.0015348);(100.958168,0.00195559);(100.991046,0.07008422);(101.003225,0.0039565);(102.058146,0.00165145);(102.091375,0.00393138);(104.31999,0.00152351);(104.577733,0.00171039);(105.044763,0.00619625);(105.069957,0.77677397);(105.683821,0.00167521);(106.073311,0.1078546);(106.999902,0.00556602);(107.04917,0.01150891);(107.085551,0.58433939);(107.498401,0.00166256);(108.056829,0.00220033);(108.088876,0.0591189);(108.493413,0.02749576);(109.064795,0.11529576);(109.10125,0.43906984);(110.059567,0.00166063);(110.104476,0.05810941);(111.044023,0.0109108);(111.080467,0.03294321);(113.008899,0.00150477);(113.059435,0.00159006);(114.323476,0.00188572);(114.942051,0.00146837);(115.969561,0.00167595);(116.005206,0.02839218);(116.052889,0.00837481);(116.274102,0.00165836);(116.418311,0.00150984);(116.966174,0.05147514);(116.98465,0.00225271);(117.069874,0.0678947);(117.499102,0.00332889);(118.064899,0.00383167);(118.07304,0.00192461);(118.96205,0.00262164);(118.987038,0.00175144);(119.00159,0.05216802);(119.049127,0.00164485);(119.085618,0.90096652);(120.080609,0.00174477);(120.088933,0.14046088);(121.064814,0.08698963);(121.101235,0.43959577);(121.854806,0.00156793);(122.072682,0.01178394);(122.104548,0.06068209);(123.04438,0.00222045);(123.080451,0.12198555);(123.116846,0.10859883);(124.083462,0.00176804);(124.120363,0.00575306);(124.69724,0.0016519);(124.874211,0.00166795);(125.09621,0.00932866);(127.075175,0.00183106);(128.107153,0.00457199);(128.41914,0.00170187);(128.98579,0.00597779);(129.069805,0.00646942);(129.491724,0.00168332);(129.907038,0.00299712);(130.077827,0.00425719);(130.98192,0.09459198);(131.085626,0.1593119);(131.959292,0.00155287);(132.080739,0.00343447);(132.088817,0.00621605);(132.515835,0.00174848);(132.958336,0.01489927);(132.977487,0.0393974);(133.06475,0.01109143);(133.101169,0.61506036);(134.104482,0.13738823);(134.978689,0.14775663);(135.080472,0.08320316);(135.116787,0.16833975);(136.120434,0.01090994);(136.33974,0.00161825);(137.011926,0.05031735);(137.059974,0.00240548);(137.096148,0.04539584);(137.51439,0.0014546);(138.01251,0.00180191);(140.227551,0.00161634);(141.090973,0.00157177);(142.077395,0.00340995);(143.085482,0.03810272);(144.080856,0.00576589);(144.093464,0.00578445);(144.948522,0.00230984);(144.997669,0.09719719);(145.064733,0.00384437);(145.101203,0.31171621);(145.938018,0.00941708);(145.997157,0.02117702);(146.060016,0.11946046);(146.104405,0.04081301);(146.992894,0.25786945);(147.0507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LC-MS/MSLC-ESI-QFTPositivehighView Spectrum(50.020328,0.00123526);(50.051533,0.00116019);(51.090043,0.00135979);(51.509294,0.00124314);(51.88528,0.00116486);(51.940329,0.00564667);(52.366357,0.00118814);(52.46066,0.00173397);(52.639478,0.00131702);(53.002563,0.01318038);(53.038944,0.0515447);(53.322166,0.00129534);(53.563764,0.00116159);(53.823629,0.00122644);(53.997711,0.0014459);(54.349836,0.00151055);(55.018155,0.03578363);(55.054547,0.33479381);(55.93468,0.01998125);(56.057881,0.01898865);(56.41585,0.00133408);(56.601224,0.00123712);(56.965085,0.53593193);(57.03387,0.00849062);(57.070172,0.13958429);(57.93512,0.00483532);(58.018549,0.00124522);(58.065367,0.0014566);(59.049407,0.04562161);(60.044607,0.01305994);(60.649008,0.00142331);(61.010892,0.22113697);(61.039982,0.00149972);(61.598261,0.00134891);(62.014167,0.00119264);(62.018703,0.07906261);(62.562124,0.00122907);(62.981921,0.00962008);(62.990165,0.00131812);(63.397136,0.00134291);(63.548477,0.00118112);(63.957873,0.00134507);(63.997925,0.02222252);(64.809601,0.00123595);(64.977475,0.00302265);(65.038759,0.02579189);(67.052431,0.0025457);(67.054368,0.40296745);(67.924432,0.01763081);(68.057718,0.03265838);(69.031683,0.00130689);(69.033595,0.06628427);(69.06998,0.26936541);(69.071972,0.0024106);(69.5121,0.00124736);(69.548212,0.00134817);(70.065231,0.01389);(70.073318,0.01313255);(70.830592,0.00117175);(70.957881,0.00132308);(70.980466,0.00185026);(71.049199,0.05622307);(71.952089,0.00282326);(72.059065,0.00141236);(72.080943,0.00623471);(72.088973,0.00133614);(72.537596,0.00145807);(72.937131,0.00418822);(73.064853,0.01253041);(73.753447,0.00133201);(73.991412,0.03134842);(74.975364,0.01122247);(75.226687,0.00122303);(75.59908,0.00142244);(75.959986,0.00128837);(76.613972,0.00158133);(76.909744,0.00151482);(76.998218,0.00553205);(77.038666,0.00520409);(77.736214,0.0013795);(77.752727,0.00119154);(77.757837,0.00128544);(78.064399,0.00132645);(78.296193,0.00150052);(79.021243,0.12708783);(79.054282,0.29919796);(79.110159,0.00132307);(79.257504,0.00142753);(80.057596,0.01233734);(80.06198,0.00145916);(80.434149,0.00133978);(80.94511,0.01267195);(81.069942,0.41866259);(81.859466,0.00137402);(81.950061,0.00431729);(82.073264,0.03608684);(82.947768,0.0356995);(83.049147,0.07769825);(83.085536,0.05764892);(84.04446,0.00589569);(84.113667,0.00129519);(85.028481,0.02202061);(85.037018,0.00142024);(85.039781,0.00497978);(85.064776,0.01128998);(85.289652,0.00128754);(86.003555,0.05432044);(86.09646,0.00135973);(86.79377,0.0012493);(88.680577,0.00165243);(88.936834,0.00349581);(90.364862,0.00137383);(90.401269,0.00120197);(90.94775,0.0104548);(91.05428,0.47554432);(92.057575,0.04207474);(92.2674,0.00132492);(92.819962,0.00122848);(93.069929,0.43147304);(94.073284,0.03537715);(95.008932,0.01143582);(95.049225,0.15243148);(95.085587,0.44248975);(96.052369,0.00153182);(96.080958,0.00132945);(96.088882,0.05681219);(97.028397,0.00150355);(97.064921,0.01938095);(97.101214,0.00207298);(97.782172,0.00132285);(98.975305,0.00343211);(99.043764,0.00272274);(99.488156,0.00523956);(100.958433,0.00473839);(100.991071,0.02435585);(101.932119,0.00369752);(103.054262,0.03566386);(104.061941,0.0016375);(104.79798,0.00141738);(105.044784,0.02903524);(105.069979,1.0);(106.065154,0.00176902);(106.073383,0.1352559);(106.077268,0.01094702);(107.049195,0.01394885);(107.076776,0.00179519);(107.08558,0.38406896);(108.01618,0.00185734);(108.056717,0.00432229);(108.088877,0.03710375);(108.493476,0.03618816);(109.06484,0.09674062);(109.10125,0.18453761);(109.878676,0.00136154);(110.104543,0.02162006);(111.044483,0.00163523);(111.080483,0.01089497);(114.970881,0.00245342);(115.054259,0.03590107);(115.30266,0.00123554);(115.970023,0.0169612);(116.062121,0.008291);(116.966251,0.17128873);(116.984805,0.00313689);(117.069863,0.12635685);(117.498447,0.00266081);(118.065165,0.0702688);(118.073233,0.00613072);(118.077687,0.0015019);(118.961941,0.01595354);(119.001647,0.01600933);(119.01884,0.00458961);(119.049235,0.00139029);(119.0605,0.01397793);(119.085638,0.84474147);(120.080737,0.0016208);(120.088902,0.13044199);(120.093377,0.00172007);(121.028298,0.00310555);(121.060542,0.00141701);(121.064807,0.07909163);(121.093016,0.00152172);(121.101169,0.20028289);(122.072659,0.00666675);(122.104576,0.02503951);(122.602745,0.00137387);(123.080425,0.06978759);(123.116907,0.02436811);(125.095965,0.00175591);(126.937665,0.00241235);(128.062009,0.01422049);(128.986313,0.00497324);(128.997893,0.00132074);(129.069882,0.04983868);(129.907033,0.0042669);(129.985566,0.00141823);(130.077791,0.04787855);(130.981921,0.11133633);(131.018864,0.00180564);(131.085534,0.15527553);(131.953351,0.00200814);(132.057144,0.00148364);(132.080647,0.00572374);(132.088657,0.01232787);(132.093599,0.01342518);(132.958429,0.00187758);(132.97754,0.03328362);(133.064872,0.00794903);(133.076564,0.00204669);(133.101137,0.37464022);(134.104386,0.07905451);(134.973093,0.00133078);(134.97866,0.06246968);(134.996741,0.00166439);(135.080386,0.0555734);(135.116795,0.05356273);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LC-MS/MSLC-ESI-QFTNegativehighView Spectrum(51.015263,0.00171481);(51.261111,0.00192821);(51.900125,0.00203173);(51.908266,0.00145264);(53.327118,0.00176715);(53.347595,0.00173715);(53.444841,0.00165523);(55.319804,0.00162264);(57.033214,0.2041146);(57.263879,0.00222144);(59.012483,0.59142082);(60.015877,0.01812514);(61.016656,0.00173451);(61.986992,1.0);(61.996021,0.00177612);(62.43352,0.00173225);(62.837122,0.0016503);(63.401622,0.00156775);(63.952401,0.00157474);(64.952155,0.00146803);(65.046096,0.00221028);(66.155441,0.0015318);(66.311955,0.00171024);(68.174657,0.00175435);(69.033258,0.01089564);(69.166377,0.00185206);(70.104508,0.00157418);(70.152091,0.00152216);(70.266454,0.00170635);(70.857355,0.00191066);(71.012523,0.05974079);(71.046635,0.00188234);(71.048883,0.03180576);(71.326844,0.00162654);(72.412223,0.00172974);(72.805468,0.00166289);(72.991773,0.02131998);(73.028175,0.06954719);(73.628164,0.00160986);(74.286852,0.00168725);(74.888299,0.0018427);(74.93738,0.00250827);(75.007435,0.00584708);(75.391154,0.00181859);(76.887261,0.00169851);(77.844831,0.00172941);(78.984597,0.00478153);(79.593519,0.00189652);(79.956005,0.01457069);(80.860745,0.00179251);(80.963873,0.01699468);(81.069758,0.00191858);(83.048895,0.05095981);(85.028201,0.06493298);(85.064521,0.03023551);(86.761238,0.0016475);(87.007522,0.07563359);(87.04387,0.10848);(87.870593,0.00205055);(89.023135,0.25829019);(89.397865,0.0017927);(89.924413,0.02687392);(90.026498,0.1818211);(90.153344,0.00186842);(90.672126,0.00169193);(90.932279,0.00827203);(91.027339,0.02462372);(91.448945,0.00180949);(91.97032,0.00168385);(92.435588,0.00164421);(95.852221,0.00193322);(96.959007,0.00177185);(97.064651,0.01790899);(99.04393,0.01651219);(99.080248,0.02298823);(99.345037,0.00159459);(99.924591,0.10042648);(100.083347,0.00206789);(100.172185,0.00168577);(100.92478,0.00207277);(101.059513,0.06026607);(102.054756,0.00203755);(103.982256,0.00158818);(109.06457,0.02674283);(112.196289,0.00154178);(113.059906,0.0016073);(115.038657,0.00255955);(117.01812,0.04186937);(117.022612,0.00190793);(117.054447,0.03508312);(120.504412,0.00183176);(120.625844,0.00187926);(121.028335,0.5489652);(121.914409,0.0725292);(122.031714,0.03332325);(123.080388,0.003068);(125.059616,0.01425398);(125.979584,0.045988);(127.03888,0.00491459);(127.075027,0.00186975);(128.30052,0.00198237);(129.054537,0.0166726);(130.978921,0.00590037);(133.020569,0.00183107);(133.977215,0.00176482);(134.028773,0.00179147);(135.584183,0.00184227);(135.860549,0.00207945);(138.733334,0.00167265);(139.163297,0.00181039);(140.281382,0.00161192);(141.091333,0.001894);(141.935365,0.03624338);(142.232139,0.00182589);(143.07031,0.007711);(145.049588,0.06124808);(145.08597,0.02956298);(145.513955,0.0019155);(148.051734,0.0022276);(154.090335,0.00178583);(154.585375,0.00180823);(156.023611,0.00399009);(158.974196,0.01964063);(159.892874,0.12905093);(160.891805,0.141216);(160.97585,0.00381853);(161.096272,0.00660075);(161.893109,0.08229724);(162.055643,0.00186892);(162.569814,0.00211237);(162.892452,0.17082538);(164.835168,0.00184036);(167.031529,0.0019089);(169.884145,0.00187147);(171.101947,0.002254);(174.991719,0.0159816);(175.039348,0.00351608);(177.091583,0.0026748);(182.855407,0.00170843);(185.081516,0.00177144);(187.075699,0.00445281);(188.297158,0.00189348);(190.063244,0.00272432);(190.128057,0.00175559);(196.719708,0.00191243);(198.261712,0.00175989);(201.11268,0.00894558);(202.116022,0.02771527);(203.083093,0.00193893);(203.092032,0.06628163);(203.107353,0.00743202);(203.128416,0.00461822);(205.086531,0.0545096);(205.123042,0.02211358);(205.159241,0.30834712)
LC-MS/MSLC-ESI-QFTNegativehighView Spectrum(50.524044,0.00169081);(50.53123,0.00172056);(52.089618,0.00165989);(53.243014,0.00162802);(53.301574,0.00175539);(55.115622,0.00144432);(55.876038,0.00151501);(56.225447,0.0018052);(57.004137,0.00165623);(57.033214,0.19750606);(58.036684,0.00175202);(58.494916,0.0014537);(59.012484,0.54101756);(60.015796,0.01710862);(60.604415,0.00177534);(60.635838,0.0015501);(60.728692,0.00149607);(60.975158,0.00151415);(61.016812,0.00156313);(61.203057,0.00146259);(61.279763,0.00157791);(61.907531,0.00162576);(61.978318,0.00179293);(61.98699,1.0);(61.996504,0.00175932);(62.762076,0.00175818);(64.369606,0.00172935);(66.10632,0.00145053);(66.353737,0.0014655);(67.805096,0.0015723);(68.48164,0.00155714);(68.491674,0.0018805);(69.033198,0.01123504);(69.693203,0.00148592);(70.31168,0.00150874);(70.96026,0.00176792);(71.012491,0.0480426);(71.048891,0.02899048);(72.052264,0.00236825);(72.156468,0.00170478);(72.532437,0.00188792);(72.716914,0.00162898);(72.991729,0.01518853);(73.028152,0.07055044);(73.308729,0.00184601);(74.019019,0.00193147);(75.347217,0.00166738);(77.039967,0.00184553);(78.984675,0.00198775);(79.956034,0.04102546);(80.606901,0.00164384);(80.963864,0.00981535);(81.033292,0.00781274);(81.095776,0.00180414);(82.342827,0.00154893);(82.630909,0.00165969);(82.902246,0.00168383);(83.048931,0.0551664);(83.978176,0.00160183);(84.034424,0.00151204);(84.102742,0.00166774);(85.028202,0.02577071);(85.064574,0.01753503);(85.615183,0.00148419);(87.007465,0.05592332);(87.043853,0.04432385);(88.534798,0.00147165);(88.682694,0.00171731);(88.726461,0.00181995);(89.023142,0.14248798);(89.924395,0.01559295);(90.026489,0.09870777);(90.388201,0.00164463);(90.932042,0.00260753);(91.027484,0.00463813);(92.383708,0.00198794);(92.915201,0.00152563);(93.084752,0.00183161);(93.226884,0.00165734);(93.552201,0.00157293);(94.734808,0.00161197);(95.048943,0.00400875);(95.974677,0.00205339);(96.092376,0.00154929);(97.064601,0.01157919);(99.043845,0.01377049);(99.080067,0.00509883);(99.924558,0.11188182);(100.924705,0.00366276);(101.059562,0.02701176);(103.273165,0.00159572);(103.383265,0.00202109);(103.919095,0.00353274);(103.927206,0.00159865);(104.702617,0.00151444);(106.515423,0.00167927);(107.048912,0.00218621);(108.615129,0.00182779);(109.064589,0.01095621);(109.725153,0.00188455);(113.78419,0.0017796);(115.919228,0.00185838);(116.391913,0.00158063);(116.938525,0.00173841);(116.992733,0.00163984);(117.018096,0.00259095);(117.054275,0.00196837);(121.028334,0.13467564);(121.91442,0.03457359);(124.021714,0.0014992);(125.059771,0.00188144);(126.638484,0.00179427);(131.923697,0.00158171);(133.954691,0.00172306);(143.888601,0.00216312);(145.889511,0.00667022);(146.174417,0.00164826);(147.565535,0.0018885);(149.771722,0.00152605);(152.202886,0.00185396);(157.408715,0.00164045);(158.389603,0.0018472);(159.892855,0.12024431);(160.891722,0.13629661);(161.893156,0.06137174);(162.892426,0.15940593);(163.787175,0.00171352);(166.640355,0.0018063);(172.291455,0.00168541);(174.991932,0.00180351);(175.039059,0.01232448);(179.050493,0.00200926);(179.092771,0.00154717);(181.913828,0.00155192);(186.605271,0.00150966);(189.128029,0.00388848);(195.125524,0.00183257);(200.230153,0.00188848);(202.958332,0.00183467);(204.855935,0.00184703);(205.085948,0.00379814);(205.159198,0.10411912)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(53.03912516,0.1635020996);(55.05477522,0.1568544153);(57.07042529,1.061490206);(67.05477522,0.2058522577);(69.07042529,0.3052208624);(81.07042529,0.3217511738);(83.08607535,0.4038249585);(95.08607535,0.4082648534);(97.10172542,0.830895532);(99.11737548,0.156919841);(107.0860754,0.2813158663);(109.1017254,0.5936996325);(111.1173755,0.6722289913);(121.1017254,0.4611688083);(123.1173755,0.8744751149);(125.1330255,0.5722108723);(133.1017254,0.2931814321);(135.1173755,0.874667521);(137.1330255,2.058508687);(139.1486756,0.4447364918);(147.1173755,0.7312770197);(149.1330255,1.777144187);(151.1486756,2.059510726);(161.1330255,0.8436824249);(163.1486756,1.413086707);(165.1643257,2.240477137);(175.1486756,0.2481811326);(177.1643257,0.1702623822);(179.1799757,1.922111748);(189.1643257,2.664408629);(205.1956258,74.78908829)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(51.0234751,0.9760806675);(57.07042529,0.7859332994);(67.05477522,1.721180661);(69.07042529,0.8224770921);(81.07042529,1.943582198);(83.08607535,1.68768734);(91.05477522,2.494546552);(93.07042529,1.050633312);(95.08607535,2.695367784);(97.10172542,2.738501364);(105.0704253,1.490889679);(107.0860754,2.025369591);(109.1017254,3.423082398);(111.1173755,2.05273478);(113.1330255,0.7949891591);(121.1017254,3.719065744);(123.1173755,4.313140797);(125.1330255,1.717763808);(133.1017254,3.624564007);(135.1173755,4.762773297);(137.1330255,5.633652362);(139.1486756,1.190839504);(147.1173755,2.54171614);(149.1330255,4.364294549);(151.1486756,3.326263622);(161.1330255,2.53077337);(163.1486756,4.219260641);(165.1643257,3.897294889);(179.1799757,1.627107608);(189.1643257,1.978753783);(205.1956258,23.84968)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(41.03912516,1.609730475);(51.0234751,1.468178903);(53.03912516,3.058329039);(57.07042529,2.345856512);(65.03912516,1.62811095);(67.05477522,10.41540374);(69.07042529,1.820191298);(81.07042529,2.668636053);(83.08607535,1.574415781);(93.07042529,2.358917772);(95.08607535,3.137729031);(97.10172542,3.05065569);(105.0704253,1.544514222);(107.0860754,1.690713505);(109.1017254,2.316879307);(111.1173755,2.854768519);(121.1017254,4.310144944);(123.1173755,3.163244301);(125.1330255,2.370435019);(133.1017254,2.54732972);(135.1173755,4.373994867);(137.1330255,6.304547087);(139.1486756,2.646524323);(147.1173755,3.357690952);(149.1330255,5.445698534);(151.1486756,3.959884959);(161.1330255,3.365712103);(163.1486756,3.635224668);(165.1643257,3.627912657);(179.1799757,1.821952364);(189.1643257,5.526672706)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(25.00782503,0.0197084248);(27.0234751,0.0197084248);(39.0234751,0.0301503231);(55.05477522,0.0128093244);(65.03912516,0.0837945312);(67.05477522,0.0548278857);(69.07042529,0.0171809614);(79.05477522,0.0916846872);(81.07042529,0.1267079968);(93.07042529,0.1254776);(95.08607535,0.1815454958);(97.10172542,0.0258429975);(107.0860754,0.1751936226);(109.1017254,0.1319722711);(111.1173755,0.0258429975);(121.1017254,0.2328279807);(123.1173755,0.1045535216);(133.1017254,0.017418311);(135.1173755,0.3079065199);(137.1330255,0.0607441984);(147.1173755,0.0902586276);(149.1330255,0.0574323722);(151.1486756,0.0127002849);(159.1173755,0.0164004925);(161.1330255,0.1969920119);(163.1486756,0.1930942542);(173.1330255,0.0333407757);(175.1486756,0.4330692788);(177.1643257,0.5753867599);(187.1486756,0.8113079845);(203.1799757,95.73411908)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(39.0234751,0.1893732986);(65.03912516,0.3830600131);(67.05477522,0.4077417341);(69.07042529,0.262083933);(79.05477522,0.5375249009);(81.07042529,0.8944978762);(91.05477522,0.5083573884);(93.07042529,0.5734658515);(95.08607535,1.302511833);(97.10172542,0.3947604758);(105.0704253,0.5083573884);(107.0860754,0.919086023);(109.1017254,0.9576411074);(111.1173755,0.3947604758);(121.1017254,1.420373396);(123.1173755,0.7536341288);(133.1017254,0.4589994387);(135.1173755,1.92886757);(137.1330255,0.5017668171);(145.1017254,0.2897704586);(147.1173755,0.600764948);(149.1330255,0.300569399);(151.1486756,0.2018887289);(159.1173755,1.003695631);(161.1330255,2.456823176);(163.1486756,3.596796228);(173.1330255,1.919427617);(175.1486756,1.532766479);(177.1643257,3.557437974);(187.1486756,4.620887704);(203.1799757,66.62230801)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(39.0234751,2.520063278);(55.05477522,1.820221042);(57.07042529,1.058197693);(65.03912516,0.747858542);(71.08607535,1.155758569);(79.05477522,1.272956114);(81.07042529,1.534200652);(93.07042529,0.76745709);(95.08607535,1.951376513);(105.0704253,0.6667518709);(107.0860754,1.548373692);(109.1017254,1.406680393);(119.0860754,0.6692975969);(121.1017254,3.238166894);(123.1173755,1.198092463);(131.0860754,0.7243277677);(133.1017254,1.785598278);(135.1173755,5.8134257);(137.1330255,1.562267393);(145.1017254,1.77941664);(147.1173755,3.828288644);(149.1330255,4.724051551);(151.1486756,2.015951264);(159.1173755,2.649992125);(161.1330255,9.371271098);(163.1486756,5.473641859);(173.1330255,5.08351809);(175.1486756,7.651917636);(177.1643257,8.155349333);(187.1486756,15.41534756);(203.1799757,2.410182656)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(203.18052,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(203.18052,100.0)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(171.11792,37.85);(171.11792,37.85);(185.13357,45.76);(185.13357,45.76);(187.14922,100.0);(187.14922,100.0);(187.14922,100.0);(203.18052,80.85)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(205.19508,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(205.19508,100.0)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(173.13248,100.0);(173.13248,100.0);(173.13248,100.0);(187.14813,66.09);(187.14813,66.09);(187.14813,66.09);(189.16378,89.64);(189.16378,89.64);(189.16378,89.64);(203.17943,39.36)

Food Sources

NameGroup
GrapeFruit, Berries 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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