Squalene
precursor
Showing entry for Squalene
Identification
- PhytoHub ID
- PHUB000018
- Name
- Squalene
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 410.73
- Monoisotopic Mass
- 410.39125161
- Chemical Formula
- C30H50
- IUPAC Name
- (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
- InChI Key
- YYGNTYWPHWGJRM-AAJYLUCBSA-N
- InChI Identifier
InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+
- SMILES
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
- Structure
Structure for Squalene
Calculated Properties
- Solubility (ALOGPS)
- 5.02e-04 g/l
- LogS (ALOGPS)
- -5.91
- LogP (ALOGPS)
- 8.64
- Hydrogen Acceptors
- 0
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 15
- Polar Surface Area
- 0.0
- Refractivity
- 144.61780000000005
- Polarizability
- 56.27711876231917
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 0
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 15440
- PubChem
- 638072
- Chemistry Dashboard
- DTXSID0026044
- KNApSAcK
- C00003755
- MetaboLights
- MTBLC15440
- PeakForestCompound
- 000013
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Miscellaneous terpenoids
- Sub-class
- Not Available
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
- ["Acyclic olefins", "Branched unsaturated hydrocarbons", "Unsaturated aliphatic hydrocarbons"]
- External Descriptor Annotations
- ["Acyclic triterpenoids", "Liner triterpenes", "triterpene"]
- Substituent Names
- ["Acyclic olefin", "Aliphatic acyclic compound", "Branched unsaturated hydrocarbon", "Hydrocarbon", "Olefin", "Triterpenoid", "Unsaturated aliphatic hydrocarbon", "Unsaturated hydrocarbon"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| GC-MS | GC-MS | Not Available | Not Available | View Spectrum | (70.0,0.094);(71.0,0.019);(77.0,0.054);(78.0,0.012);(79.0,0.12);(80.0,0.048);(81.0,1.0);(82.0,0.101);(83.0,0.041);(85.0,0.005);(87.0,0.003);(91.0,0.12);(92.0,0.049);(93.0,0.252);(94.0,0.096);(95.0,0.364);(96.0,0.036);(97.0,0.029);(103.0,0.008);(105.0,0.071);(106.0,0.021);(107.0,0.159);(108.0,0.042);(109.0,0.142);(110.0,0.015);(111.0,0.016);(115.0,0.007);(117.0,0.011);(118.0,0.005);(119.0,0.066);(120.0,0.021);(121.0,0.212);(122.0,0.049);(123.0,0.129);(124.0,0.014);(125.0,0.005);(131.0,0.006);(132.0,0.004);(133.0,0.042);(134.0,0.031);(135.0,0.095);(136.0,0.157);(137.0,0.149);(138.0,0.015);(145.0,0.011);(146.0,0.003);(150.0,0.017);(151.0,0.005);(159.0,0.008);(161.0,0.031);(162.0,0.012);(163.0,0.023);(164.0,0.003);(173.0,0.009);(174.0,0.005);(175.0,0.027);(176.0,0.01);(177.0,0.015);(178.0,0.003);(187.0,0.005);(189.0,0.02);(190.0,0.006);(191.0,0.021);(192.0,0.016);(201.0,0.004);(203.0,0.019);(204.0,0.006);(205.0,0.007);(215.0,0.003);(217.0,0.008);(218.0,0.004);(229.0,0.003);(231.0,0.012);(233.0,0.001);(257.0,0.003);(259.0,0.005);(260.0,0.004);(273.0,0.004);(299.0,0.003);(341.0,0.008);(342.0,0.003);(367.0,0.004);(410.0,0.003) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (18.0,6.78);(27.0,1.32);(28.0,11.49);(29.0,2.15);(32.0,3.32);(39.0,2.7);(40.0,1.08);(41.0,24.85);(42.0,1.51);(43.0,4.67);(53.0,3.99);(55.0,6.81);(56.0,1.07);(57.0,4.08);(67.0,9.32);(68.0,12.0);(69.0,99.99);(70.0,6.31);(71.0,2.35);(77.0,1.71);(79.0,3.77);(80.0,2.97);(81.0,62.72);(82.0,9.25);(83.0,4.39);(91.0,2.7);(92.0,2.4);(93.0,10.94);(94.0,7.95);(95.0,17.51);(96.0,2.4);(97.0,2.87);(105.0,3.02);(106.0,1.56);(107.0,8.79);(108.0,3.21);(109.0,12.07);(110.0,1.89);(111.0,2.2);(119.0,4.66);(120.0,1.8);(121.0,14.62);(122.0,4.69);(123.0,13.86);(124.0,1.95);(133.0,3.22);(134.0,4.35);(135.0,9.97);(136.0,28.47);(137.0,25.66);(138.0,2.91);(145.0,1.01);(147.0,4.55);(148.0,2.4);(149.0,13.1);(150.0,3.45);(151.0,1.11);(161.0,3.64);(162.0,2.31);(163.0,3.52);(167.0,1.3);(175.0,4.31);(176.0,1.66);(177.0,3.57);(189.0,3.66);(190.0,1.9);(191.0,6.09);(192.0,6.92);(193.0,1.16);(203.0,4.87);(204.0,2.01);(205.0,3.19);(217.0,2.18);(218.0,2.4);(231.0,2.97);(273.0,2.4);(299.0,1.74);(328.0,1.99);(341.0,6.91);(342.0,1.94);(367.0,2.27);(410.0,6.03);(411.0,2.16) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (41.03857442,4.505471647);(43.05422362,2.49930652);(55.05422362,2.750706957);(67.05422362,2.349524952);(69.06987282,3.902194771);(109.1011712,2.833736718);(111.1168204,1.497659478);(123.1168204,2.60813407);(135.1168204,3.291542794);(137.1324696,6.356016294);(151.1481188,1.544811074);(177.163768,5.493919032);(179.1794172,2.703432496);(191.1794172,1.893394177);(203.1794172,3.173061743);(205.1950664,5.320382576);(257.2263648,1.454696174);(259.242014,5.028450601);(271.242014,2.925990399);(273.2576632,5.649989201);(299.2733124,1.561265908);(325.2889616,1.501427732);(327.3046108,5.699883427);(328.3080285,1.564645801);(339.3046108,2.767967966);(341.32026,5.344868884);(342.3236783,1.528626296);(367.3359092,1.477281069);(394.359383,1.553477894);(395.3672076,6.922211377);(396.3706251,2.295921971) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (41.03857442,1.772049161);(43.05422362,0.9365322803);(55.05422362,1.630031927);(67.05422362,2.056019624);(69.06987282,3.163633535);(109.1011712,1.679234246);(111.1168204,0.8874928529);(123.1168204,1.545545152);(135.1168204,1.950523966);(137.1324696,3.766489724);(151.1481188,0.9154342538);(177.163768,3.255622487);(179.1794172,1.602017717);(191.1794172,1.12199991);(203.1794172,1.88031369);(205.1950664,3.152787119);(257.2263648,0.8620333768);(259.242014,2.979792159);(271.242014,1.733902535);(273.2576632,3.348107569);(299.2733124,0.9251851675);(325.2889616,0.8897258694);(327.3046108,3.377674216);(328.3080285,0.9271880465);(339.3046108,1.640260568);(341.32026,3.167297375);(342.3236783,0.9058433724);(367.3359092,0.8754168818);(394.359383,0.9205700952);(395.3672076,4.10200931);(396.3706251,1.360532464) | |
| LC-MS/MS | Quattro_QQQ | Positive | low | View Spectrum | (54.106,11.765);(58.77,11.765);(59.874,11.176);(66.133,15.294);(96.202,11.176);(113.507,14.706);(123.817,68.824);(133.759,11.765);(139.651,56.471);(143.701,11.176);(145.911,11.176);(168.864,11.176);(173.652,12.941);(173.775,12.941);(176.475,73.529);(181.876,11.176);(190.96,14.706);(214.898,13.529);(216.862,45.294);(222.387,12.941);(226.07,11.765);(238.101,11.765);(250.992,13.529);(263.392,11.176);(276.161,11.176);(283.65,12.941);(293.105,13.529);(323.433,11.176);(328.345,13.529);(347.378,11.176);(382.254,61.176);(383.113,11.176);(386.306,11.176);(392.815,12.941);(396.008,14.706);(411.236,100.0);(457.661,42.941);(467.979,11.176);(473.506,18.824);(477.927,12.353);(483.086,12.941);(487.631,38.235) | |
| LC-MS/MS | Quattro_QQQ | Positive | med | View Spectrum | (62.083,16.312);(63.065,13.475);(69.569,12.766);(84.419,12.766);(91.783,14.184);(99.393,16.312);(113.63,14.894);(119.644,12.766);(123.203,12.766);(124.308,14.894);(129.586,13.475);(139.283,15.603);(149.593,13.475);(159.413,12.766);(159.536,13.475);(159.658,13.475);(164.323,14.894);(164.568,14.184);(184.209,15.603);(239.083,12.766);(246.449,14.184);(277.88,12.766);(279.23,14.184);(287.579,41.844);(293.964,16.312);(299.121,14.894);(304.032,12.766);(309.312,13.475);(321.591,14.894);(324.047,16.312);(333.748,12.766);(334.116,12.766);(344.185,12.766);(344.554,14.184);(368.991,14.184);(379.306,15.603);(396.376,14.184);(439.116,15.603);(459.381,16.312);(459.504,14.184);(468.961,12.766);(476.208,12.766);(489.105,100.0);(493.772,15.603) | |
| LC-MS/MS | Quattro_QQQ | Positive | high | View Spectrum | (51.897,5.285);(54.352,7.317);(54.842,5.285);(56.929,6.504);(60.12,6.504);(62.206,5.691);(64.415,6.911);(64.538,8.13);(68.342,6.098);(69.815,6.098);(74.969,8.537);(76.933,5.285);(79.388,6.911);(79.633,5.285);(84.419,8.13);(84.542,6.911);(89.206,7.317);(89.697,5.691);(93.133,7.724);(94.974,5.691);(101.111,6.098);(103.443,5.691);(104.425,5.285);(107.37,6.504);(109.334,5.691);(109.825,10.569);(117.926,6.504);(121.976,6.098);(124.431,6.504);(124.554,6.098);(129.34,6.098);(129.831,5.691);(134.741,5.285);(136.091,100.0);(139.283,5.285);(139.651,47.561);(141.983,6.911);(144.438,7.317);(147.138,5.691);(149.348,7.317);(151.557,26.829);(154.257,8.537);(164.568,15.854);(165.55,7.317);(166.532,6.504);(179.421,5.285);(185.682,5.691);(187.277,6.098);(189.364,5.691);(189.487,5.691);(189.978,5.285);(191.574,6.098);(194.397,6.911);(195.625,7.317);(198.203,6.504);(199.553,11.382);(204.095,6.504);(210.11,5.285);(214.162,6.504);(214.53,7.724);(216.371,5.691);(218.458,5.285);(224.351,11.382);(224.719,8.943);(226.684,5.691);(229.139,5.691);(229.262,5.691);(234.172,8.537);(236.628,5.285);(237.978,6.504);(244.239,8.537);(246.572,5.691);(249.273,5.691);(257.008,8.13);(259.463,6.504);(266.952,5.691);(271.741,5.691);(272.846,5.691);(279.107,10.163);(281.44,8.537);(284.019,6.911);(289.667,6.504);(292.245,5.691);(296.788,5.691);(304.278,6.504);(306.488,6.098);(308.944,7.724);(311.4,7.317);(311.645,5.691);(314.469,8.13);(320.24,5.691);(329.573,8.537);(342.957,6.504);(344.431,5.285);(348.851,5.285);(353.886,6.098);(356.711,6.911);(359.781,7.724);(363.833,6.911);(363.956,6.911);(366.412,6.504);(368.745,5.285);(373.78,5.691);(383.604,9.756);(386.183,6.098);(388.762,9.756);(394.903,5.691);(397.85,12.195);(398.587,8.943);(398.833,8.943);(401.412,7.724);(408.657,6.098);(412.833,6.911);(416.886,6.098);(424.009,6.098);(433.589,7.724);(437.519,8.943);(438.747,5.285);(438.87,5.285);(441.081,5.691);(443.046,5.285);(443.906,5.691);(445.625,6.911);(449.432,6.911);(452.38,6.911);(453.485,5.285);(453.608,6.504);(453.854,6.504);(463.803,6.504);(466.259,8.537);(468.716,7.317);(476.331,6.911);(478.664,7.317);(485.543,5.285);(493.772,7.317);(494.878,5.285);(496.352,7.724);(497.703,5.285) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (69.071,5.52);(81.07,28.89);(83.085,9.18);(95.086,30.44);(97.102,8.89);(107.085,6.55);(109.102,34.99);(111.115,5.17);(121.102,18.71);(123.117,26.46);(133.101,13.31);(135.117,27.59);(137.133,32.68);(147.12,11.16);(149.133,37.86);(151.148,9.21);(159.116,5.48);(161.131,8.9);(163.148,26.48);(165.164,7.8);(175.148,16.43);(177.162,15.53);(179.179,8.16);(189.164,11.55);(191.179,16.63);(203.179,17.5);(205.194,9.59);(217.192,17.39);(231.211,27.02);(245.223,8.77);(259.237,7.27);(273.259,10.42);(287.27,10.83);(301.291,10.72);(329.319,10.29);(355.337,5.74);(409.386,6.4);(411.399,100.0);(412.405,19.94);(413.272,7.54) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (69.071,0.055);(81.07,0.289);(83.085,0.092);(95.086,0.304);(97.102,0.089);(107.085,0.065);(109.102,0.35);(111.115,0.052);(121.102,0.187);(123.117,0.265);(133.101,0.133);(135.117,0.276);(137.133,0.327);(147.12,0.112);(149.133,0.379);(151.148,0.092);(159.116,0.055);(161.131,0.089);(163.148,0.265);(165.164,0.078);(175.148,0.164);(177.162,0.155);(179.179,0.082);(189.164,0.116);(191.179,0.166);(203.179,0.175);(205.194,0.096);(217.192,0.174);(217.201,0.072);(231.211,0.27);(245.223,0.088);(259.237,0.073);(273.259,0.104);(287.27,0.108);(301.145,0.066);(301.291,0.107);(329.319,0.103);(355.337,0.057);(409.386,0.064);(411.399,1.0);(412.391,0.056);(412.405,0.199);(413.272,0.075) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (69.07042529,1.703920026);(83.08607535,0.9663223872);(107.0860754,1.28118077);(109.1017254,2.612536177);(111.1173755,1.959296506);(123.1173755,1.654449779);(137.1330255,1.610370988);(151.1486756,0.9710370433);(175.1486756,1.280422556);(177.1643257,2.651982672);(179.1799757,1.975711207);(191.1799757,1.683128961);(205.1956258,0.6538069453);(219.2112759,1.690563387);(229.1956258,0.8322735869);(231.2112759,1.823217574);(233.2269259,1.570581037);(259.242576,1.113186183);(273.2582261,1.683128961);(287.2738761,1.690563387);(297.2582261,0.8322735869);(299.2738761,1.823217574);(301.2895262,1.570581037);(325.2895262,0.6472444975);(327.3051762,1.113186183);(341.3208263,1.683128961);(355.3364764,1.690563387);(367.3364764,5.367321198);(369.3521264,4.921619969);(371.3677765,1.309234923);(411.3990766,47.63394855) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (67.05477522,2.136853978);(69.07042529,4.605740214);(83.08607535,2.237274336);(107.0860754,3.970079833);(109.1017254,2.598897489);(121.1017254,1.909407348);(123.1173755,4.110255959);(137.1330255,3.315533488);(151.1486756,2.313071985);(175.1486756,4.054597357);(177.1643257,3.036431584);(187.1486756,2.452067717);(189.1643257,1.909407348);(191.1799757,4.629310814);(219.2112759,4.392181044);(229.1956258,2.437823431);(231.2112759,3.315328537);(233.2269259,1.972807203);(257.2269259,1.9500923);(269.2269259,2.452067717);(273.2582261,4.629310814);(287.2738761,4.392181044);(297.2582261,2.437823431);(299.2738761,3.315328537);(301.2895262,1.972807203);(325.2895262,1.9500923);(341.3208263,4.629310814);(355.3364764,4.392181044);(367.3364764,2.640149448);(371.3677765,2.39890769);(411.3990766,7.442677992) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,1.991442769);(51.0234751,1.983158244);(53.03912516,7.104961178);(55.05477522,1.873822035);(67.05477522,7.295834204);(69.07042529,4.147344565);(81.07042529,1.959112959);(107.0860754,1.725755286);(121.1017254,1.792492733);(175.1486756,1.957516135);(177.1643257,4.718139836);(179.1799757,2.628756496);(189.1643257,1.792492733);(191.1799757,4.16873086);(205.1956258,2.355100353);(215.1799757,1.942380455);(217.1956258,2.549215308);(219.2112759,4.607582608);(257.2269259,3.796736642);(259.242576,3.817132245);(271.242576,1.792492733);(273.2582261,4.16873086);(283.242576,1.942380455);(285.2582261,2.549215308);(287.2738761,4.607582608);(325.2895262,3.796736642);(327.3051762,3.817132245);(339.3051762,1.792492733);(341.3208263,4.16873086);(353.3208263,2.549215308);(355.3364764,4.607582608) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.03912516,0.079895014);(55.05477522,0.1135727212);(69.07042529,0.1023205621);(107.0860754,0.1200045397);(109.1017254,0.2927136822);(111.1173755,0.2820572313);(123.1173755,0.1129419817);(137.1330255,0.1028919849);(175.1486756,0.1200045397);(177.1643257,0.2927136822);(179.1799757,0.2825503169);(191.1799757,0.1129419817);(205.1956258,0.0859699097);(219.2112759,0.1028919849);(229.1956258,0.0540826022);(231.2112759,0.135894213);(233.2269259,0.1209559522);(259.242576,0.1417090834);(273.2582261,0.1135727212);(287.2738761,0.1028919849);(297.2582261,0.0540826022);(299.2738761,0.135894213);(301.2895262,0.1209559522);(327.3051762,0.1417090834);(341.3208263,0.1135727212);(365.3208263,0.2557208827);(367.3364764,0.3622033656);(369.3521264,0.478273884);(393.3521264,0.1335683825);(393.3521264,0.1746236764);(409.3834266,95.15681855) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.03912516,0.2933317497);(55.05477522,0.6096294235);(69.07042529,0.5033546096);(107.0860754,0.2875349955);(109.1017254,0.5004347998);(111.1173755,0.8497524658);(123.1173755,0.6047776447);(137.1330255,0.5073927305);(175.1486756,0.2875349955);(177.1643257,0.5004347998);(179.1799757,0.8518141082);(191.1799757,0.6047776447);(205.1956258,0.4105777114);(219.2112759,0.5073927305);(229.1956258,0.2627574518);(231.2112759,0.4934091112);(233.2269259,0.3916198779);(259.242576,0.4285494869);(273.2582261,0.6096294235);(287.2738761,0.5073927305);(297.2582261,0.2627574518);(299.2738761,0.4934091112);(301.2895262,0.3916198779);(327.3051762,0.4285494869);(341.3208263,0.6096294235);(365.3208263,0.7204637271);(367.3364764,2.296959958);(369.3521264,2.399276158);(393.3521264,0.4195080214);(393.3521264,0.5243816929);(409.3834266,81.4413466) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (55.05477522,4.586955118);(107.0860754,2.92123203);(109.1017254,2.877253666);(119.0860754,2.373349696);(123.1173755,3.058266031);(135.1173755,2.234968439);(137.1330255,2.272247503);(175.1486756,2.92123203);(177.1643257,2.877253666);(179.1799757,2.647298089);(187.1486756,2.373349696);(189.1643257,2.503662368);(191.1799757,3.058266031);(217.1956258,2.234968439);(219.2112759,2.272247503);(231.2112759,2.950546923);(259.242576,2.870701517);(269.2269259,2.373349696);(271.242576,2.503662368);(273.2582261,4.586955118);(287.2738761,2.272247503);(299.2738761,2.950546923);(327.3051762,2.870701517);(337.2895262,2.373349696);(339.3051762,2.503662368);(341.3208263,4.586955118);(353.3208263,2.234968439);(377.3208263,2.697049567);(393.3521264,6.41876689);(393.3521264,9.960917218);(409.3834266,4.633068838) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (69.06988,7.52);(69.06988,7.52);(81.06988,10.16);(81.06988,10.16);(83.08553,9.32);(83.08553,9.32);(95.08553,4.97);(95.08553,4.97);(111.11683,5.2);(119.08553,7.99);(119.08553,7.99);(119.08553,7.99);(123.11683,9.83);(131.08553,9.93);(131.08553,9.93);(133.10118,10.58);(133.10118,10.58);(133.10118,10.58);(133.10118,10.58);(135.11683,10.19);(135.11683,10.19);(135.11683,10.19);(135.11683,10.19);(137.13248,5.46);(137.13248,5.46);(137.13248,5.46);(149.13248,7.28);(149.13248,7.28);(151.14813,5.45);(151.14813,5.45);(179.17943,4.63);(189.16378,7.0);(189.16378,7.0);(189.16378,7.0);(191.17943,5.77);(191.17943,5.77);(203.17943,5.47);(203.17943,5.47);(203.17943,5.47);(231.21073,6.62);(231.21073,6.62);(231.21073,6.62);(233.22638,7.08);(259.24203,13.9);(275.27333,4.87);(289.28898,7.86);(299.27333,7.07);(299.27333,7.07);(325.28898,6.51);(327.30463,5.58);(341.32028,4.98);(343.33593,9.38);(355.33593,18.61);(369.35158,7.56);(411.39853,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (69.06988,61.93);(69.06988,61.93);(81.06988,48.42);(81.06988,48.42);(83.08553,34.13);(83.08553,34.13);(93.06988,24.6);(93.06988,24.6);(93.06988,24.6);(95.08553,67.26);(95.08553,67.26);(105.06988,42.37);(105.06988,42.37);(107.08553,27.36);(107.08553,27.36);(109.10118,27.68);(109.10118,27.68);(133.10118,38.54);(133.10118,38.54);(133.10118,38.54);(133.10118,38.54);(135.11683,56.85);(135.11683,56.85);(135.11683,56.85);(135.11683,56.85);(137.13248,30.88);(137.13248,30.88);(137.13248,30.88);(147.11683,55.01);(147.11683,55.01);(149.13248,37.24);(149.13248,37.24);(179.17943,34.03);(181.19508,23.55);(189.16378,28.97);(189.16378,28.97);(189.16378,28.97);(191.17943,31.0);(191.17943,31.0);(201.16378,28.01);(201.16378,28.01);(273.25768,37.31);(299.27333,42.44);(299.27333,42.44);(325.28898,30.88);(327.30463,30.62);(339.30463,23.99);(341.32028,33.01);(343.33593,34.62);(353.32028,42.7);(355.33593,49.06);(367.33593,40.78);(369.35158,100.0);(371.36723,41.61) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (69.06988,38.81);(69.06988,38.81);(79.05423,25.71);(79.05423,25.71);(81.06988,33.41);(81.06988,33.41);(83.08553,40.03);(83.08553,40.03);(91.05423,60.19);(93.06988,27.92);(93.06988,27.92);(93.06988,27.92);(95.08553,79.3);(95.08553,79.3);(105.06988,100.0);(105.06988,100.0);(107.08553,68.4);(107.08553,68.4);(109.10118,33.37);(109.10118,33.37);(119.08553,47.44);(119.08553,47.44);(119.08553,47.44);(133.10118,98.37);(133.10118,98.37);(133.10118,98.37);(133.10118,98.37);(135.11683,97.84);(135.11683,97.84);(135.11683,97.84);(135.11683,97.84);(137.13248,29.44);(137.13248,29.44);(137.13248,29.44);(147.11683,68.16);(147.11683,68.16);(149.13248,47.94);(149.13248,47.94);(187.14813,27.58);(187.14813,27.58);(187.14813,27.58);(189.16378,24.64);(189.16378,24.64);(189.16378,24.64);(201.16378,48.29);(201.16378,48.29);(213.16378,54.55);(213.16378,54.55);(215.17943,48.41);(215.17943,48.41);(215.17943,48.41);(217.19508,29.16);(217.19508,29.16);(269.22638,39.13);(297.25768,21.92);(297.25768,21.92);(325.28898,33.13);(327.30463,43.4);(337.28898,39.05);(337.28898,39.05);(343.33593,33.24);(353.32028,24.44);(395.36723,28.13);(395.36723,28.13);(395.36723,28.13) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (409.38398,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (121.10227,4.3);(121.10227,4.3);(123.11792,5.84);(137.13357,7.33);(137.13357,7.33);(137.13357,7.33);(179.18052,5.36);(217.19617,4.02);(273.25877,2.57);(273.25877,2.57);(287.27442,3.34);(287.27442,3.34);(301.29007,5.31);(303.30572,2.41);(327.30572,2.78);(327.30572,2.78);(327.30572,2.78);(341.32137,5.15);(369.35268,2.06);(393.35268,12.85);(393.35268,12.85);(393.35268,12.85);(407.36833,9.62);(409.38398,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (65.03967,23.15);(65.03967,23.15);(67.05532,8.28);(79.05532,11.96);(105.07097,13.24);(109.10227,16.36);(121.10227,12.08);(121.10227,12.08);(129.07097,7.68);(129.07097,7.68);(131.08662,7.92);(131.08662,7.92);(133.10227,9.6);(135.11792,8.79);(135.11792,8.79);(137.13357,21.53);(137.13357,21.53);(137.13357,21.53);(269.22747,27.67);(269.22747,27.67);(271.24312,12.03);(271.24312,12.03);(273.25877,50.98);(273.25877,50.98);(285.25877,12.41);(285.25877,12.41);(285.25877,12.41);(287.27442,13.73);(287.27442,13.73);(293.22747,12.98);(297.25877,13.2);(301.29007,7.89);(323.27442,12.94);(323.27442,12.94);(325.29007,75.52);(325.29007,75.52);(325.29007,75.52);(325.29007,75.52);(325.29007,75.52);(327.30572,28.88);(327.30572,28.88);(327.30572,28.88);(337.29007,25.31);(337.29007,25.31);(339.30572,21.64);(341.32137,100.0);(351.30572,9.52);(351.30572,9.52);(353.32137,21.1);(365.32137,10.19);(367.33702,19.25);(393.35268,34.62);(393.35268,34.62);(393.35268,34.62) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Olive oil | Fats and oils | Publications | Show | |
| Wheat germ | Cereals and cereal products | Publications | Show |
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