PhytoHub: Showing entry for Isoeugenol

Isoeugenol

Identification

PhytoHub ID

PHUB000621

Name

Isoeugenol

Systematic Name

Not Available

Synonyms

4-Propenylguaiacol

CAS Number

Not Available

Average Mass

164.204

Monoisotopic Mass

164.083729626

Chemical Formula

C₁₀H₁₂O₂

IUPAC Name

2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol

InChI Key

BJIOGJUNALELMI-ONEGZZNKSA-N

InChI Identifier

InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+

SMILES

COC1=CC(\C=C\C)=CC=C1O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.36e+00 g/l
LogS (ALOGPS): -2.08
LogP (ALOGPS): 2.79
Hydrogen Acceptors: 2
Hydrogen Donors: 1
Rotatable Bond Count: 2
Polar Surface Area: 29.46
Refractivity: 49.8619
Polarizability: 18.297881501529915
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -4.8937792336789006
pKa (strongest acidic): 10.013922795139589
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: Yes
MDDR-like Rule: No

External Links

ChEBI: 50545
ChEBI: 50543
PubChem: 853433
Chemistry Dashboard: DTXSID50872350
MetaboLights: MTBLC50545
FooDB (Compounds): FDB012403
PeakForestCompound: 000483

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Miscellaneous polyphenols
Sub-class: Not Available

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Phenols
Super-class: Benzenoids
Sub-class: Methoxyphenols
Direct Parent Name: Methoxyphenols
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Hydrocarbon derivatives", "Methoxybenzenes", "Phenoxy compounds", "Styrenes"]
External Descriptor Annotations: ["isoeugenol"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound", "Styrene"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	EI-B	positive	Not Available	View Spectrum	(27.0,5.7);(28.0,2.3);(29.0,1.3);(38.0,0.2);(39.0,10.8);(40.0,1.6);(41.0,4.2);(43.0,0.37);(50.0,3.4);(51.0,9.6);(52.0,3.7);(53.0,0.37);(55.0,21.0);(62.0,2.1);(63.0,5.2);(64.0,0.17);(65.0,7.8);(66.0,2.2);(74.0,1.4);(75.0,0.16);(76.0,1.3);(77.0,22.1);(78.0,5.4);(79.0,0.51);(81.0,2.0);(82.0,2.7);(89.0,2.3);(91.0,1.53);(92.0,2.3);(93.0,4.4);(94.0,1.7);(102.0,0.16);(103.0,17.6);(104.0,9.6);(105.0,4.3);(106.0,0.1);(107.0,3.2);(109.0,1.3);(115.0,1.6);(118.0,0.1);(119.0,1.7);(120.0,1.2);(121.0,12.9);(122.0,0.2);(131.0,16.7);(132.0,5.4);(133.0,12.0);(134.0,0.15);(135.0,1.1);(137.0,5.3);(147.0,3.3);(149.0,3.44);(150.0,3.3);(163.0,4.0);(164.0,99.99);(165.0,11.0)
GC-MS	EI-B	positive	Not Available	View Spectrum	(40.0,2.0);(41.0,3.5);(42.0,1.0);(43.0,2.5);(50.0,3.0);(51.0,7.5);(52.0,3.5);(53.0,6.5);(54.0,1.5);(55.0,27.5);(61.0,1.5);(62.0,2.5);(63.0,5.5);(64.0,2.5);(65.0,8.5);(66.0,3.5);(67.0,2.5);(68.0,1.0);(69.0,3.0);(74.0,1.5);(75.0,2.5);(76.0,1.5);(77.0,25.5);(78.0,8.0);(79.0,6.5);(80.0,1.5);(81.0,3.5);(82.0,2.5);(89.0,3.5);(90.0,2.5);(91.0,19.0);(92.0,4.0);(93.0,8.0);(94.0,3.5);(95.0,1.5);(102.0,2.5);(103.0,26.5);(104.0,14.5);(105.0,7.5);(106.0,2.5);(107.0,6.0);(108.0,1.5);(109.0,1.5);(115.0,3.5);(116.0,1.5);(117.0,2.0);(118.0,2.0);(119.0,3.5);(120.0,2.5);(121.0,20.5);(122.0,3.5);(123.0,1.5);(124.0,2.0);(125.0,1.5);(130.0,2.0);(131.0,17.5);(132.0,7.0);(133.0,16.5);(134.0,3.0);(135.0,3.5);(136.0,1.5);(137.0,7.5);(147.0,5.5);(148.0,2.5);(149.0,36.5);(150.0,5.0);(151.0,2.0);(161.0,1.5);(162.0,2.0);(163.0,5.5);(164.0,99.99);(165.0,13.0);(166.0,2.0)
GC-MS	EI-B	positive	Not Available	View Spectrum	(43.0,1.2);(55.0,10.4);(77.0,6.9);(78.0,0.18);(79.0,2.0);(91.0,4.3);(93.0,2.2);(103.0,0.85);(104.0,6.6);(105.0,2.2);(107.0,2.0);(121.0,0.79);(131.0,10.7);(132.0,3.7);(133.0,8.6);(134.0,0.1);(137.0,3.1);(147.0,2.2);(149.0,24.8);(150.0,0.25);(163.0,2.6);(164.0,99.99);(165.0,11.3);(166.0,0.8)
GC-MS	EI-B	positive	Not Available	View Spectrum	(27.0,5.7);(28.0,2.3);(29.0,1.3);(38.0,0.2);(39.0,10.8);(40.0,1.6);(41.0,4.2);(43.0,0.37);(50.0,3.4);(51.0,9.6);(52.0,3.7);(53.0,0.37);(55.0,21.0);(62.0,2.1);(63.0,5.2);(64.0,0.17);(65.0,7.8);(66.0,2.2);(74.0,1.4);(75.0,0.16);(76.0,1.3);(77.0,22.1);(78.0,5.4);(79.0,0.51);(81.0,2.0);(82.0,2.7);(89.0,2.3);(91.0,1.53);(92.0,2.3);(93.0,4.4);(94.0,1.7);(102.0,0.16);(103.0,17.6);(104.0,9.6);(105.0,4.3);(106.0,0.1);(107.0,3.2);(109.0,1.3);(115.0,1.6);(118.0,0.1);(119.0,1.7);(120.0,1.2);(121.0,12.9);(122.0,0.2);(131.0,16.7);(132.0,5.4);(133.0,12.0);(134.0,0.15);(135.0,1.1);(137.0,5.3);(147.0,3.3);(149.0,3.44);(150.0,3.3);(163.0,4.0);(164.0,99.99);(165.0,11.0)
GC-MS	EI-B	positive	Not Available	View Spectrum	(40.0,2.0);(41.0,3.5);(42.0,1.0);(43.0,2.5);(50.0,3.0);(51.0,7.5);(52.0,3.5);(53.0,6.5);(54.0,1.5);(55.0,27.5);(61.0,1.5);(62.0,2.5);(63.0,5.5);(64.0,2.5);(65.0,8.5);(66.0,3.5);(67.0,2.5);(68.0,1.0);(69.0,3.0);(74.0,1.5);(75.0,2.5);(76.0,1.5);(77.0,25.5);(78.0,8.0);(79.0,6.5);(80.0,1.5);(81.0,3.5);(82.0,2.5);(89.0,3.5);(90.0,2.5);(91.0,19.0);(92.0,4.0);(93.0,8.0);(94.0,3.5);(95.0,1.5);(102.0,2.5);(103.0,26.5);(104.0,14.5);(105.0,7.5);(106.0,2.5);(107.0,6.0);(108.0,1.5);(109.0,1.5);(115.0,3.5);(116.0,1.5);(117.0,2.0);(118.0,2.0);(119.0,3.5);(120.0,2.5);(121.0,20.5);(122.0,3.5);(123.0,1.5);(124.0,2.0);(125.0,1.5);(130.0,2.0);(131.0,17.5);(132.0,7.0);(133.0,16.5);(134.0,3.0);(135.0,3.5);(136.0,1.5);(137.0,7.5);(147.0,5.5);(148.0,2.5);(149.0,36.5);(150.0,5.0);(151.0,2.0);(161.0,1.5);(162.0,2.0);(163.0,5.5);(164.0,99.99);(165.0,13.0);(166.0,2.0)
GC-MS	EI-B	positive	Not Available	View Spectrum	(43.0,1.2);(55.0,10.4);(77.0,6.9);(78.0,0.18);(79.0,2.0);(91.0,4.3);(93.0,2.2);(103.0,0.85);(104.0,6.6);(105.0,2.2);(107.0,2.0);(121.0,0.79);(131.0,10.7);(132.0,3.7);(133.0,8.6);(134.0,0.1);(137.0,3.1);(147.0,2.2);(149.0,24.8);(150.0,0.25);(163.0,2.6);(164.0,99.99);(165.0,11.3);(166.0,0.8)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,2.857895202);(39.02292522,1.761971682);(53.03857442,1.313841503);(63.02292522,1.299006508);(65.03857442,1.305949063);(67.05422362,1.499603277);(77.03857442,1.484128923);(79.05422362,2.270034671);(107.0491377,1.589471369);(119.0491377,1.480810486);(120.0569623,1.571611963);(121.0647869,3.062414318);(122.0362272,2.113221375);(123.0440518,2.448708721);(124.0518764,2.60652921);(132.0569623,2.040315503);(133.0647869,2.260884136);(134.0362272,2.665116695);(134.0726115,3.568027998);(135.0440518,3.84576842);(135.0804361,2.348463307);(136.0518764,2.963954177);(136.0882607,2.433759365);(137.059701,5.045137093);(138.0675256,3.059639402);(139.0753502,1.383565306);(148.0518764,5.698844379);(149.059701,10.86244433);(163.0753502,4.780721702);(164.0831748,16.49020843);(165.0865818,1.88795149)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.823723982);(67.05422362,0.7607341355);(71.03115062,0.8281860711);(73.04679982,7.934115663);(74.04796012,0.6788924161);(75.02292522,0.6641985536);(77.03857442,1.065287356);(79.05422362,1.630599089);(89.03857442,0.6493406894);(89.04171392,0.6607269753);(93.06987282,0.951792489);(113.0417139,0.6933898765);(135.0804361,1.425231139);(162.0675256,0.712478015);(163.0753502,2.884798463);(164.0831748,2.991475316);(165.0909994,1.377649684);(177.0730123,0.8106338635);(191.0886615,1.612653743);(192.0964861,0.8332858342);(193.0679264,1.002850158);(193.1043107,1.479282066);(195.0835756,0.7284424848);(208.0914002,0.7700279832);(209.0992248,2.942133758);(210.1070494,0.9106050487);(220.0914002,2.039943202);(221.0992248,8.932905521);(222.1016046,1.681721955);(235.114874,1.199491798);(236.1226986,2.351609422)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(27.02292522,1.124474961);(63.02292522,1.013416398);(64.03074982,0.8524237102);(67.05422362,0.8980838396);(77.03857442,0.9148029235);(79.05422362,1.597543213);(105.0334885,0.978351708);(107.0491377,1.13090824);(109.0647869,0.9364952532);(119.0491377,1.023130858);(120.0569623,1.121870888);(121.0647869,2.301441705);(122.0362272,1.508490388);(123.0440518,1.74797284);(124.0518764,1.860630555);(125.059701,0.8412274474);(132.0569623,1.456447659);(133.0647869,1.613897166);(134.0362272,1.389019801);(134.0726115,2.546981591);(135.0440518,2.473070358);(135.0804361,1.676414203);(136.0518764,1.867111665);(136.0882607,1.737301474);(137.059701,3.649026049);(138.0675256,1.499734743);(148.0518764,4.201059064);(149.059701,7.691394085);(163.0753502,2.192929971);(164.0831748,12.23587714);(165.0865818,1.400876319)
LC-MS/MS	n/a	positive	low	View Spectrum	(105.0693,12.35876412);(109.0643,1.179882012);(133.0643,39.7260274);(136.0833,0.7399260074);(137.0592,43.85561444);(150.067,2.139786021)
LC-MS/MS	n/a	positive	low	View Spectrum	(55.0,1.69);(79.1,0.96);(105.0,95.47);(115.1,1.88)
LC-MS/MS	n/a	positive	low	View Spectrum	(79.1,1.74);(81.1,13.01);(91.1,8.86);(94.1,0.99);(107.1,3.46);(109.1,66.75);(122.0,5.19)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(79.0536,1.12);(81.0693,0.91);(91.0536,1.24);(94.0407,1.57);(109.0641,1.43);(122.0356,9.13);(136.021,0.9);(136.0832,1.27);(136.1115,0.92);(137.0591,77.86);(138.0623,3.64)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(79.0537,1.74);(81.0693,1.26);(91.0536,1.81);(94.0407,3.1);(107.0486,1.04);(109.0642,1.46);(122.0357,14.93);(136.0833,1.01);(136.1116,0.73);(137.0591,69.97);(138.0623,2.96)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(66.046,0.56);(77.0381,1.02);(79.0537,2.53);(81.0694,1.28);(84.0107,0.76);(91.0537,2.19);(94.0408,9.62);(105.0442,0.58);(106.0727,0.8);(107.0485,1.33);(109.0642,1.3);(122.0357,26.52);(123.039,0.93);(136.021,1.03);(136.0833,0.51);(136.1116,0.61);(137.0592,46.57);(138.0625,1.87)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(65.0381,0.8);(66.0459,3.24);(77.038,2.3);(79.0537,2.79);(80.0571,0.38);(81.0693,0.91);(91.0536,1.88);(94.0407,27.37);(94.0433,0.57);(95.0441,0.76);(95.0485,0.49);(103.0536,0.69);(104.057,0.39);(105.0329,0.44);(105.0441,1.19);(106.0726,0.48);(107.0485,0.85);(109.0642,0.73);(121.088,0.43);(122.0356,30.03);(123.0389,1.08);(135.0435,0.32);(136.0209,0.91);(136.0611,0.35);(136.1115,0.47);(137.0591,19.27);(138.0624,0.88)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(51.0226,0.67);(65.0381,1.96);(66.0459,10.36);(77.0381,3.75);(79.0537,2.3);(81.0694,0.51);(91.0537,1.4);(94.0407,44.74);(95.0441,1.31);(95.0484,0.75);(105.0441,1.7);(107.0486,0.64);(121.0881,0.78);(122.0357,21.06);(123.039,0.88);(136.021,0.67);(137.0591,6.52)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(51.0225,2.01);(53.0382,0.46);(55.0174,0.73);(65.0381,6.29);(66.0459,23.98);(67.0493,0.59);(77.038,3.92);(78.0415,0.45);(79.0537,1.23);(91.0537,0.8);(92.057,0.48);(93.033,0.8);(94.0407,43.99);(95.0441,1.2);(95.0485,0.62);(103.0536,1.1);(105.0441,1.94);(109.0101,0.49);(121.088,0.71);(122.0356,7.06);(137.0591,1.17)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(51.0226,4.3);(53.0382,0.33);(55.0174,1.56);(65.0381,14.4);(66.0459,31.95);(67.0493,0.83);(77.038,3.9);(78.0414,0.66);(79.0173,0.84);(79.0537,0.97);(91.0536,0.72);(92.0571,0.69);(93.033,1.33);(94.0407,29.74);(95.0442,0.84);(95.0485,0.71);(103.0537,0.81);(104.0569,0.35);(105.0441,1.75);(106.0475,0.32);(121.0278,0.41);(121.0879,0.43);(122.0357,2.15)
LC-MS/MS	Orbitrap	positive	low	View Spectrum	(50.0148,0.89);(51.0226,9.23);(52.026,0.42);(53.0383,0.35);(55.0175,2.86);(63.0226,0.31);(65.0367,0.6);(65.0381,29.8);(66.0417,0.82);(66.0459,30.46);(67.0493,0.56);(68.0253,0.33);(77.0381,3.0);(78.0415,0.54);(78.0462,0.41);(79.0173,1.38);(79.0538,0.59);(91.0537,0.5);(92.057,0.82);(93.033,1.49);(94.0407,11.72);(95.0442,0.37);(95.0486,0.62);(105.0442,1.43);(120.0803,0.48)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00111,100.0);(65.60813,4.8);(77.03506,53.8);(88.44389,8.6);(91.05956,75.8);(119.04641,48.7)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(147.03554,2.3);(148.04551,100.0);(148.68346,2.4)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(148.04582,100.0);(163.0671,7.7)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(27.0234751,0.3386417029);(29.03912516,0.5134391515);(33.03403978,0.0451708687);(41.03912516,2.34250169);(51.0234751,0.1364816587);(53.03912516,0.2594074464);(55.01838972,0.0660927262);(55.05477522,0.2939722461);(57.03403978,0.1513959971);(65.03912516,0.1771657668);(67.05477522,0.1642924562);(73.0289544,0.0602016417);(91.05477522,0.0634829876);(99.04460446,0.0745206652);(105.0340398,0.0427665917);(107.0496898,0.1211639463);(109.0653399,0.176019948);(111.0446045,0.0536793521);(111.08099,0.1996122355);(113.0602545,0.073441387);(121.0653399,0.142877158);(123.0446045,0.1141798719);(123.08099,0.1244397024);(125.0602545,0.8905374002);(133.0653399,1.804214739);(135.08099,1.274557905);(137.0602545,1.91138873);(139.0759046,1.187426494);(147.08099,0.8588162411);(149.0602545,0.9899644541);(165.0915547,85.34814684)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(27.0234751,1.083215419);(41.03912516,9.770023504);(47.04968984,0.5216772407);(51.0234751,0.4207784566);(53.03912516,0.4891930953);(55.05477522,0.5957733168);(57.03403978,0.6296321588);(59.04968984,0.4210994741);(65.03912516,1.392314502);(67.05477522,0.8289070496);(75.0234751,0.8339857624);(77.03912516,0.940961455);(79.05477522,0.9575515912);(91.05477522,0.946818855);(103.0547752,0.4218012812);(105.0340398,1.512678084);(105.0704253,0.8933491419);(107.0496898,0.7971602489);(109.0653399,0.5884503467);(111.08099,0.3592101394);(121.0653399,1.38668387);(123.0446045,0.3699685416);(123.08099,0.5188146079);(125.0602545,1.656014234);(133.0653399,5.462559225);(135.08099,6.831524138);(137.0602545,3.126481271);(139.0759046,1.692836729);(147.08099,0.9700582182);(149.0602545,2.528960981);(165.0915547,51.05151706)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,0.8527472184);(29.03912516,0.7532316822);(41.03912516,17.60087489);(51.0234751,12.91713861);(53.03912516,3.593453934);(55.05477522,2.763527243);(57.03403978,0.765171097);(65.03912516,7.82068632);(67.05477522,3.026316799);(75.0234751,2.99784218);(77.03912516,4.213865545);(79.05477522,1.723200538);(91.05477522,5.519877652);(93.07042529,2.370952501);(101.0391252,1.233519142);(103.0547752,2.410889384);(105.0704253,1.65805174);(107.0496898,2.125811323);(109.0289544,3.226356671);(109.0653399,1.080401972);(117.0704253,2.017309562);(119.0496898,1.914864908);(125.0602545,0.9623493398);(131.0496898,0.9925957399);(133.0289544,1.25560782);(133.0653399,2.604018483);(135.08099,1.619294019);(137.0602545,2.016264439);(147.08099,2.087830652);(149.0602545,4.702488996);(165.0915547,1.173459603)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(15.0234751,0.0657919521);(27.0234751,0.0417306016);(29.00273965,0.0282470874);(31.01838972,0.2920793376);(39.0234751,0.0254106332);(41.00273965,0.0786583793);(43.01838972,0.0181881698);(55.01838972,0.286869918);(57.03403978,0.1425721167);(59.04968984,0.03932755);(71.01330434,0.0452453102);(77.03912516,0.0344337963);(89.03912516,0.020769631);(91.05477522,0.0730159463);(97.0289544,0.1985489858);(99.04460446,0.0649504416);(105.0340398,0.0211441793);(107.0496898,0.162934429);(109.0653399,0.0439735544);(111.0446045,0.022657367);(119.0496898,0.0374072304);(121.0289544,0.0547954883);(121.0653399,0.143174087);(123.0446045,0.1522412087);(131.0496898,0.4522753525);(133.0653399,0.4981091681);(135.0446045,0.3137255118);(137.0602545,0.9315087796);(145.0653399,0.3868469709);(147.0446045,1.30000606);(163.0759046,94.02336076)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(15.0234751,0.1687829727);(27.0234751,0.2579462022);(31.01838972,0.3383178676);(39.0234751,0.1172585171);(41.00273965,0.1733446509);(53.03912516,0.2516380296);(55.01838972,0.547253594);(65.03912516,0.1558297266);(75.0234751,0.2824224976);(77.03912516,0.2965241756);(89.03912516,1.456876177);(91.05477522,1.035800898);(97.0289544,0.1271707548);(103.0183897,0.1838320035);(105.0340398,1.045921822);(107.0133043,0.1382329522);(107.0496898,0.9595831126);(111.0446045,0.1420166003);(115.0547752,0.2117590332);(117.0340398,0.7899116645);(119.0496898,0.9982246941);(121.0289544,1.010519783);(121.0653399,1.663276789);(123.0446045,0.2906466124);(131.0496898,2.71389516);(133.0653399,2.785906907);(135.0446045,2.913602113);(137.0602545,3.530682076);(145.0653399,0.7833488537);(147.0446045,12.83791915);(163.0759046,61.79155461)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(39.0234751,1.960907361);(41.00273965,3.817423322);(49.00782503,0.8345733982);(53.00273965,1.149430406);(55.01838972,4.579660917);(59.04968984,0.8044248932);(63.0234751,1.099276808);(65.03912516,2.78832062);(75.0234751,2.270418682);(77.03912516,1.956765679);(89.03912516,4.729903182);(91.05477522,6.352558759);(93.03403978,1.170027518);(101.0391252,1.133719632);(103.0183897,2.166869759);(103.0547752,1.792832065);(105.0340398,5.633366187);(107.0133043,3.750667631);(107.0496898,1.992396608);(115.0547752,2.158175609);(117.0340398,8.244543274);(119.0496898,1.790813712);(121.0289544,1.631456505);(121.0653399,1.522126368);(131.0133043,3.438496473);(131.0496898,4.053645462);(133.0653399,5.567975729);(135.0446045,1.119039448);(145.0653399,1.124911358);(147.0446045,17.13484526);(163.0759046,2.230427373)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(105.03349,5.4);(105.03349,5.4);(105.03349,5.4);(105.03349,5.4);(105.06988,8.24);(133.06479,78.25);(133.06479,78.25);(133.06479,78.25);(133.06479,78.25);(133.06479,78.25);(135.04406,15.64);(135.04406,15.64);(135.04406,15.64);(135.04406,15.64);(135.04406,15.64);(137.05971,19.9);(137.05971,19.9);(137.05971,19.9);(137.05971,19.9);(137.05971,19.9);(137.05971,19.9);(165.09101,100.0);(165.09101,100.0);(165.09101,100.0);(165.09101,100.0);(165.09101,100.0);(165.09101,100.0);(165.09101,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(41.03858,18.56);(77.03858,11.76);(77.03858,11.76);(79.05423,18.51);(79.05423,18.51);(79.05423,18.51);(89.03858,8.6);(91.05423,15.58);(93.06988,19.15);(93.06988,19.15);(105.03349,19.89);(105.03349,19.89);(105.03349,19.89);(105.03349,19.89);(105.06988,13.07);(107.04914,17.53);(107.04914,17.53);(107.04914,17.53);(107.04914,17.53);(107.04914,17.53);(109.06479,12.85);(109.06479,12.85);(109.06479,12.85);(109.06479,12.85);(115.05423,26.14);(133.06479,100.0);(133.06479,100.0);(133.06479,100.0);(133.06479,100.0);(133.06479,100.0);(135.04406,9.75);(135.04406,9.75);(135.04406,9.75);(135.04406,9.75);(135.04406,9.75);(137.05971,60.65);(137.05971,60.65);(137.05971,60.65);(137.05971,60.65);(137.05971,60.65);(137.05971,60.65);(139.07536,11.25);(139.07536,11.25);(139.07536,11.25);(139.07536,11.25);(139.07536,11.25);(139.07536,11.25);(139.07536,11.25);(165.09101,55.08);(165.09101,55.08);(165.09101,55.08);(165.09101,55.08);(165.09101,55.08);(165.09101,55.08);(165.09101,55.08)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,28.81);(51.02293,69.17);(63.02293,19.7);(65.03858,97.14);(65.03858,97.14);(67.05423,49.95);(67.05423,49.95);(75.02293,73.49);(75.02293,73.49);(77.03858,100.0);(77.03858,100.0);(79.05423,89.84);(79.05423,89.84);(79.05423,89.84);(89.03858,18.58);(91.05423,60.82);(93.06988,31.08);(93.06988,31.08);(105.06988,27.3);(107.04914,13.48);(107.04914,13.48);(107.04914,13.48);(107.04914,13.48);(107.04914,13.48);(109.06479,11.63);(109.06479,11.63);(109.06479,11.63);(109.06479,11.63)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(163.07645,100.0);(163.07645,100.0);(163.07645,100.0);(163.07645,100.0);(163.07645,100.0);(163.07645,100.0);(163.07645,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(121.0295,25.42);(131.05024,15.81);(131.05024,15.81);(131.05024,15.81);(131.05024,15.81);(135.04515,70.86);(135.04515,70.86);(135.04515,70.86);(135.04515,70.86);(147.04515,100.0);(147.04515,100.0);(147.04515,100.0);(147.04515,100.0);(147.04515,100.0);(147.04515,100.0);(147.04515,100.0);(147.04515,100.0);(147.04515,100.0);(161.0608,68.65);(163.07645,71.38);(163.07645,71.38);(163.07645,71.38);(163.07645,71.38);(163.07645,71.38);(163.07645,71.38);(163.07645,71.38)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,9.42);(55.01894,10.37);(55.01894,10.37);(63.02402,26.99);(65.03967,34.63);(67.05532,10.01);(89.03967,7.55);(89.03967,7.55);(91.05532,8.27);(91.05532,8.27);(105.03459,11.13);(105.03459,11.13);(105.03459,11.13);(105.03459,11.13);(119.05024,8.79);(119.05024,8.79);(119.05024,8.79);(119.05024,8.79);(121.0295,61.66);(135.04515,13.63);(135.04515,13.63);(135.04515,13.63);(135.04515,13.63);(147.04515,9.08);(147.04515,9.08);(147.04515,9.08);(147.04515,9.08);(147.04515,9.08);(147.04515,9.08);(147.04515,9.08);(147.04515,9.08);(147.04515,9.08);(161.0608,100.0)

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 Isoeugenol