PhytoHub: Showing entry for Estragole

Estragole

Identification

PhytoHub ID

PHUB001308

Name

Estragole

Systematic Name

Not Available

Synonyms

1-Allyl-4-methoxybenzene
4-Allylanisole
Methylchavicol

CAS Number

140-67-0

Average Mass

148.205

Monoisotopic Mass

148.088815006

Chemical Formula

C₁₀H₁₂O

IUPAC Name

1-methoxy-4-(prop-2-en-1-yl)benzene

InChI Key

ZFMSMUAANRJZFM-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3

SMILES

COC1=CC=C(CC=C)C=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 7.50e-02 g/l
LogS (ALOGPS): -3.30
LogP (ALOGPS): 3.23
Hydrogen Acceptors: 1
Hydrogen Donors: 0
Rotatable Bond Count: 3
Polar Surface Area: 9.23
Refractivity: 46.8085
Polarizability: 17.05313052995786
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -4.824706527194951
pKa (strongest acidic): Not Available
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: Yes
MDDR-like Rule: No

External Links

ChEBI: 4867
PubChem: 8815
Chemistry Dashboard: DTXSID0020575
KNApSAcK: C00002740
Phenol-Explorer: 649
FooDB (Compounds): FDB012392
PeakForestCompound: 000805

Taxonomy as Food Phytochemical

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

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Phenol ethers
Super-class: Benzenoids
Sub-class: Anisoles
Direct Parent Name: Anisoles
Alternative Parent Names: ["Alkyl aryl ethers", "Hydrocarbon derivatives", "Methoxybenzenes", "Phenoxy compounds"]
External Descriptor Annotations: ["Monolignols", "an aromatic compound", "olefinic compound"]
Substituent Names: ["Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenoxy compound"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	EI-B	positive	Not Available	View Spectrum	(39.0,16.0);(40.0,16.0);(41.0,8.0);(43.0,0.5);(50.0,1.0);(51.0,21.0);(52.0,11.0);(53.0,0.6);(55.0,11.0);(61.0,1.0);(62.0,5.0);(63.0,1.5);(64.0,5.0);(65.0,12.0);(74.0,5.0);(75.0,0.5);(76.0,5.0);(77.0,38.0);(78.0,26.0);(79.0,2.1);(89.0,8.0);(90.0,4.0);(91.0,28.0);(92.0,0.6);(93.0,4.0);(102.0,5.0);(103.0,18.0);(104.0,1.0);(105.0,29.0);(106.0,5.0);(107.0,4.0);(108.0,0.1);(114.0,1.0);(115.0,19.0);(116.0,11.0);(117.0,3.4);(118.0,6.0);(119.0,5.0);(120.0,1.0);(121.0,4.7);(122.0,5.0);(131.0,6.0);(132.0,5.0);(133.0,2.6);(134.0,4.0);(146.0,4.0);(147.0,44.0);(148.0,99.99);(149.0,15.0)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,6.0);(26.0,1.18);(27.0,7.13);(29.0,1.55);(38.0,2.05);(39.0,13.41);(41.0,3.75);(43.0,1.19);(50.0,5.67);(51.0,14.01);(52.0,5.95);(53.0,3.5);(55.0,5.14);(62.0,2.58);(63.0,6.96);(64.0,2.72);(65.0,6.32);(66.0,1.06);(74.0,1.93);(75.0,2.04);(76.0,2.23);(77.0,24.65);(78.0,17.68);(79.0,12.04);(89.0,4.22);(90.0,1.41);(91.0,19.59);(92.0,2.29);(93.0,1.25);(102.0,2.38);(103.0,12.21);(104.0,3.61);(105.0,21.61);(106.0,2.07);(107.0,1.96);(115.0,16.34);(116.0,7.15);(117.0,29.66);(118.0,2.83);(119.0,2.13);(121.0,36.25);(122.0,2.5);(131.0,2.68);(132.0,2.86);(133.0,21.65);(134.0,1.56);(146.0,1.61);(147.0,43.21);(148.0,99.99);(149.0,8.5)
GC-MS	EI-B	positive	Not Available	View Spectrum	(40.0,1.0);(41.0,5.0);(42.0,1.0);(43.0,1.5);(50.0,8.0);(51.0,14.5);(52.0,6.5);(53.0,3.5);(55.0,1.0);(56.0,6.5);(57.0,1.5);(58.0,1.5);(63.0,9.5);(64.0,1.5);(65.0,5.5);(69.0,1.5);(71.0,1.0);(75.0,1.0);(76.0,1.5);(77.0,21.0);(78.0,10.5);(79.0,10.5);(83.0,1.0);(89.0,3.0);(90.0,1.0);(91.0,13.5);(92.0,2.0);(93.0,1.0);(102.0,2.0);(103.0,6.0);(104.0,2.5);(105.0,13.5);(106.0,2.5);(107.0,3.0);(108.0,1.5);(111.0,1.0);(115.0,13.5);(116.0,6.5);(117.0,27.5);(118.0,3.5);(119.0,2.5);(121.0,44.5);(122.0,2.5);(129.0,1.0);(131.0,2.5);(132.0,4.0);(133.0,17.5);(134.0,1.5);(145.0,1.0);(146.0,1.0);(147.0,42.5);(148.0,99.99);(149.0,11.0);(150.0,1.5)
GC-MS	EI-B	positive	Not Available	View Spectrum	(39.0,16.0);(40.0,16.0);(41.0,8.0);(43.0,0.5);(50.0,1.0);(51.0,21.0);(52.0,11.0);(53.0,0.6);(55.0,11.0);(61.0,1.0);(62.0,5.0);(63.0,1.5);(64.0,5.0);(65.0,12.0);(74.0,5.0);(75.0,0.5);(76.0,5.0);(77.0,38.0);(78.0,26.0);(79.0,2.1);(89.0,8.0);(90.0,4.0);(91.0,28.0);(92.0,0.6);(93.0,4.0);(102.0,5.0);(103.0,18.0);(104.0,1.0);(105.0,29.0);(106.0,5.0);(107.0,4.0);(108.0,0.1);(114.0,1.0);(115.0,19.0);(116.0,11.0);(117.0,3.4);(118.0,6.0);(119.0,5.0);(120.0,1.0);(121.0,4.7);(122.0,5.0);(131.0,6.0);(132.0,5.0);(133.0,2.6);(134.0,4.0);(146.0,4.0);(147.0,44.0);(148.0,99.99);(149.0,15.0)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,6.0);(26.0,1.18);(27.0,7.13);(29.0,1.55);(38.0,2.05);(39.0,13.41);(41.0,3.75);(43.0,1.19);(50.0,5.67);(51.0,14.01);(52.0,5.95);(53.0,3.5);(55.0,5.14);(62.0,2.58);(63.0,6.96);(64.0,2.72);(65.0,6.32);(66.0,1.06);(74.0,1.93);(75.0,2.04);(76.0,2.23);(77.0,24.65);(78.0,17.68);(79.0,12.04);(89.0,4.22);(90.0,1.41);(91.0,19.59);(92.0,2.29);(93.0,1.25);(102.0,2.38);(103.0,12.21);(104.0,3.61);(105.0,21.61);(106.0,2.07);(107.0,1.96);(115.0,16.34);(116.0,7.15);(117.0,29.66);(118.0,2.83);(119.0,2.13);(121.0,36.25);(122.0,2.5);(131.0,2.68);(132.0,2.86);(133.0,21.65);(134.0,1.56);(146.0,1.61);(147.0,43.21);(148.0,99.99);(149.0,8.5)
GC-MS	EI-B	positive	Not Available	View Spectrum	(40.0,1.0);(41.0,5.0);(42.0,1.0);(43.0,1.5);(50.0,8.0);(51.0,14.5);(52.0,6.5);(53.0,3.5);(55.0,1.0);(56.0,6.5);(57.0,1.5);(58.0,1.5);(63.0,9.5);(64.0,1.5);(65.0,5.5);(69.0,1.5);(71.0,1.0);(75.0,1.0);(76.0,1.5);(77.0,21.0);(78.0,10.5);(79.0,10.5);(83.0,1.0);(89.0,3.0);(90.0,1.0);(91.0,13.5);(92.0,2.0);(93.0,1.0);(102.0,2.0);(103.0,6.0);(104.0,2.5);(105.0,13.5);(106.0,2.5);(107.0,3.0);(108.0,1.5);(111.0,1.0);(115.0,13.5);(116.0,6.5);(117.0,27.5);(118.0,3.5);(119.0,2.5);(121.0,44.5);(122.0,2.5);(129.0,1.0);(131.0,2.5);(132.0,4.0);(133.0,17.5);(134.0,1.5);(145.0,1.0);(146.0,1.0);(147.0,42.5);(148.0,99.99);(149.0,11.0);(150.0,1.5)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,3.54099247);(27.02292522,8.924125007);(39.02292522,1.21342129);(41.03857442,2.702592922);(53.03857442,1.109742637);(63.02292522,1.132956665);(75.02292522,1.616638835);(77.03857442,1.734628114);(79.05422362,1.873804032);(89.03857442,1.233772296);(91.05422362,1.301920907);(95.04913772,1.336651467);(103.0542236,3.346083035);(104.0620482,1.786962672);(105.0698728,4.592481408);(106.0413131,1.664364684);(107.0491377,9.098927789);(108.0569623,3.09345009);(109.0647869,1.071763153);(116.0620482,1.537021626);(117.0698728,1.648480021);(118.0776974,2.566215388);(120.0569623,3.559883486);(120.0933466,1.11908498);(121.0647869,5.001242492);(122.0726115,3.393917857);(123.0804361,1.920419724);(132.0569623,4.24601236);(133.0647869,9.485004441);(147.0804361,4.243021846);(148.0882607,8.904416305)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(25.00727602,1.593775596);(27.02292522,4.480353835);(41.03857442,2.103503933);(49.00727602,0.9538426522);(51.02292522,0.9448731052);(53.03857442,1.068687487);(63.02292522,1.665331612);(75.02292522,0.8866446821);(77.03857442,1.261020761);(79.05422362,1.916696653);(89.03857442,1.341649236);(91.05422362,0.8732540478);(93.03348852,0.9844856766);(95.04913772,1.040353357);(103.0542236,1.949049028);(104.0620482,1.390843208);(105.0698728,3.583807667);(106.0413131,1.295421752);(107.0491377,3.451124621);(108.0569623,2.407719038);(116.0620482,1.196307076);(117.0698728,1.283058273);(118.0776974,1.99735747);(120.0569623,2.436842703);(121.0647869,3.642319253);(122.0726115,1.967329615);(123.0804361,1.129085161);(132.0569623,3.040801338);(133.0647869,7.617748706);(147.0804361,1.587784391);(148.0882607,7.350850591)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(25.00727602,1.593775596);(27.02292522,4.480353835);(41.03857442,2.103503933);(49.00727602,0.9538426522);(51.02292522,0.9448731052);(53.03857442,1.068687487);(63.02292522,1.665331612);(75.02292522,0.8866446821);(77.03857442,1.261020761);(79.05422362,1.916696653);(89.03857442,1.341649236);(91.05422362,0.8732540478);(93.03348852,0.9844856766);(95.04913772,1.040353357);(103.0542236,1.949049028);(104.0620482,1.390843208);(105.0698728,3.583807667);(106.0413131,1.295421752);(107.0491377,3.451124621);(108.0569623,2.407719038);(116.0620482,1.196307076);(117.0698728,1.283058273);(118.0776974,1.99735747);(120.0569623,2.436842703);(121.0647869,3.642319253);(122.0726115,1.967329615);(123.0804361,1.129085161);(132.0569623,3.040801338);(133.0647869,7.617748706);(147.0804361,1.587784391);(148.0882607,7.350850591)
LC-MS/MS	Linear Ion Trap	negative	Not Available	View Spectrum	(61.84551,5.047887);(62.416667,0.0942);(74.583334,0.053512);(74.906518,0.062863);(78.666668,0.034088);(78.916668,0.110531);(79.779675,0.093983);(82.840661,0.098645);(84.873,0.110775);(94.018395,0.041099);(98.750001,0.027081);(98.916668,0.037209);(102.018535,0.063533);(102.771852,0.103497);(103.083335,0.126026);(105.916668,0.03464);(106.916668,0.168633);(107.916668,0.027688);(112.833335,0.049378);(116.750002,0.04286);(117.000002,0.037452);(117.666669,0.025726);(118.000002,0.070191);(118.000002,0.070191);(118.920518,0.611285);(119.666669,0.040247);(119.916669,0.055725);(120.250002,0.074817);(128.902866,0.217694);(130.916669,0.044857);(131.250002,0.039404);(131.934353,0.46207);(135.846569,0.033219);(146.750003,0.029167);(147.093877,0.107953);(156.839879,0.037481)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(80.784727,0.722208);(119.935226,2.488611);(120.942088,2.980982);(122.902414,4.034439);(130.911136,5.428984);(136.92884,31.940033);(137.955779,0.609246);(147.94464,3.089967);(148.960019,100.0)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(62.886205,0.374262);(92.807227,0.394235);(94.833785,1.986367);(106.750002,0.285562);(106.840115,0.347106);(108.916668,0.277473);(116.947126,0.240884);(118.750002,0.230546);(120.967027,0.295281);(124.858589,0.216996);(130.972547,1.613998);(140.88983,0.325649);(142.901807,0.314311);(143.969095,1.132709);(144.975187,3.189797);(154.841123,1.953124);(156.861517,1.481816);(157.968916,0.467494);(158.957413,7.268167);(159.96572,0.963336);(168.809836,38.900272);(169.500004,0.20014);(169.932113,0.58461);(171.979001,3.215767);(186.819523,0.879694)
LC-MS/MS	LC-ESI-QFT	Negative	medium	View Spectrum	(50.684717,0.00008686);(50.840243,0.00004731);(51.231495,0.00004654);(51.846099,0.00004751);(52.98821,0.00004448);(54.012013,0.0001264);(54.159306,0.00004437);(54.44347,0.00004563);(56.503551,0.00009954);(57.0332,0.00007001);(57.974291,0.00262207);(59.012494,0.00174458);(59.671896,0.00004674);(60.049368,0.00001339);(61.008934,0.00007889);(61.977136,0.00005862);(61.984122,0.00064657);(61.986985,1.0);(61.995841,0.00011001);(62.852198,0.00008645);(62.984069,0.00394529);(62.991235,0.00079898);(63.961087,0.01375194);(63.962977,0.00009645);(63.970276,0.00005596);(63.991274,0.0043973);(64.687249,0.00002882);(65.940101,0.00008625);(65.956864,0.00030959);(66.835349,0.00010037);(68.202919,0.00001415);(68.729966,0.00005174);(68.994414,0.00002086);(68.996545,0.00001609);(70.028617,0.00001744);(70.195501,0.00001865);(70.644818,0.00002973);(71.012466,0.0015251);(71.048862,0.00067881);(72.705219,0.00005221);(72.991763,0.00044141);(73.028254,0.00002287);(73.2797,0.00004969);(74.023417,0.00034011);(74.050894,0.00004773);(74.960318,0.00001208);(74.98937,0.00005725);(75.007401,0.00005489);(75.174993,0.00005291);(75.638762,0.00007908);(76.427875,0.00009989);(77.173761,0.00005291);(77.568615,0.00006614);(78.847099,0.00009209);(78.984554,0.01030501);(79.956025,0.00382764);(80.231828,0.00001257);(80.593307,0.000013);(80.963888,0.00188051);(81.033298,0.00002644);(82.516045,0.00006606);(83.046295,0.00002259);(83.048908,0.00235089);(83.071129,0.00001297);(84.044114,0.00002853);(84.052253,0.00011884);(85.02809,0.00126053);(85.456142,0.00003623);(87.007428,0.001739);(87.665139,0.00011811);(88.770625,0.00011339);(89.02309,0.01912861);(89.031739,0.00005216);(90.615275,0.00005254);(92.049264,0.00830477);(93.00017,0.00003203);(93.033163,0.00011965);(93.138559,0.00005219);(94.028586,0.00029913);(94.470631,0.00009893);(94.484756,0.00011801);(95.136537,0.00003099);(95.223196,0.00001363);(98.023379,0.00002182);(99.043799,0.00002628);(99.080261,0.00266535);(99.578978,0.00009397);(99.924534,0.01311619);(100.083544,0.00016275);(100.92462,0.00137854);(101.023221,0.00004591);(101.059525,0.00299427);(101.922936,0.00029837);(101.940207,0.00002001);(102.033614,0.00078358);(102.054816,0.00034512);(102.062903,0.00016335);(103.95548,0.00108371);(104.02368,0.00006884);(104.049302,0.00099572);(105.033394,0.00039205);(106.028557,0.0000974);(106.276659,0.000061);(107.141922,0.00006397);(108.748063,0.00004757);(113.443163,0.00003181);(113.924801,0.00013484);(114.932616,0.00002038);(115.019605,0.00172551);(115.919511,0.00998209);(116.034406,0.00005436);(116.89951,0.00006501);(116.904049,0.00531624);(116.919696,0.00124423);(116.927262,0.00280754);(117.044536,0.00024695);(117.682099,0.00006419);(117.917852,0.00024589);(117.92225,0.00001262);(117.927629,0.00011993);(118.028616,0.04610899);(118.917282,0.00001462);(119.024424,0.00014787);(119.032001,0.00363698);(119.048935,0.00007077);(120.007938,0.00008597);(120.023847,0.00035554);(120.04426,0.0119885);(120.048663,0.00015393);(121.003814,0.00006789);(121.028291,0.00210767);(121.04727,0.00001683);(121.990453,0.00010353);(124.05086,0.00007437);(124.117409,0.00007268);(126.800127,0.00004898);(127.028236,0.00001659);(127.92908,0.00010797);(128.034052,0.00006664);(129.018277,0.0000517);(129.121477,0.00004988);(130.028661,0.00500078);(130.86723,0.00003396);(131.036538,0.00181194);(131.865245,0.00006751);(131.948553,0.00019855);(133.015804,0.00010525);(137.198878,0.00004657);(137.229122,0.00004393);(139.41519,0.00005118);(145.02852,0.00005479);(145.039988,0.00320796);(145.047938,0.00477749);(145.085855,0.00174582);(145.863988,0.0048119);(145.889362,0.0000273);(145.897989,0.00010678);(145.917597,0.00139924);(146.023643,0.04463161);(146.034772,0.00010851);(146.043203,0.00058217);(146.051136,0.00021707);(146.060033,0.00015735);(146.08955,0.00018959);(146.509187,0.00004656);(146.862188,0.00033028);(146.868031,0.00001767);(146.897376,0.00073291);(146.90719,0.00297769);(146.91765,0.00018067);(146.964886,0.01030135);(146.986232,0.00010403);(147.018975,0.01504308);(147.026255,0.00177433);(147.032358,0.00749788);(147.044019,0.00536031);(147.055162,0.00013208);(147.065154,0.00459021);(147.448294,0.00001487);(147.860287,0.00188772);(148.00668,0.0020031);(148.039313,0.09070367);(148.893874,0.00083623);(148.905379,0.00032572);(148.945268,0.00007456);(148.951492,0.00941301);(148.99055,0.0000498);(149.008451,0.01733042);(149.02314,0.00055312);(149.036142,0.00003659);(149.042595,0.00203451);(149.059722,0.00093308);(151.804107,0.00004338)
LC-MS/MS	LC-ESI-QFT	Negative	high	View Spectrum	(51.689944,0.00005471);(51.94122,0.00005902);(52.477749,0.00018116);(57.03325,0.00016574);(57.8509,0.00021796);(57.974293,0.00370005);(57.975741,0.0000635);(59.012511,0.00151653);(59.037848,0.00022979);(59.218109,0.00022806);(60.300166,0.00001874);(60.420538,0.00005409);(61.696042,0.00023378);(61.852932,0.00030584);(61.977669,0.00571698);(61.98409,0.00037015);(61.98697,1.0);(61.995651,0.00357091);(62.121404,0.00017851);(62.984021,0.00329905);(62.991199,0.00038816);(63.961079,0.01656255);(63.991202,0.00339957);(64.276872,0.00002113);(65.033887,0.00020795);(65.997294,0.00002677);(66.576203,0.00022426);(67.569214,0.00020008);(67.610323,0.00018883);(68.994329,0.00003491);(69.252792,0.00002133);(70.028651,0.0000283);(71.012429,0.00176432);(71.048939,0.00046764);(72.991778,0.00015769);(73.028091,0.000025);(73.077719,0.00020846);(73.128234,0.00025702);(73.224504,0.00021699);(74.023558,0.00011008);(74.742418,0.00019448);(74.813209,0.00023927);(74.989316,0.00056731);(76.489705,0.00021561);(77.387841,0.00022265);(77.722974,0.00021674);(78.688213,0.00006889);(78.98455,0.00930732);(79.955986,0.00612079);(80.842074,0.0002546);(80.851398,0.00022109);(80.963823,0.00155764);(81.011779,0.00005736);(81.033295,0.0001072);(82.077174,0.00001966);(82.48518,0.00019224);(83.048868,0.00179197);(84.044066,0.00002826);(84.052156,0.00008904);(85.028114,0.00118985);(87.007399,0.00063932);(87.82675,0.00020599);(88.69271,0.0001952);(89.023078,0.01907537);(90.03349,0.00002351);(92.049276,0.01397924);(93.000037,0.00055331);(93.033268,0.00028576);(94.028516,0.00034617);(94.262779,0.00006057);(95.97468,0.00002297);(97.092989,0.00002053);(99.080281,0.00124789);(99.364823,0.00023502);(99.486394,0.00021589);(99.924513,0.01484364);(100.083823,0.00009699);(100.924615,0.00117458);(100.947272,0.00020459);(101.059519,0.00117088);(101.923009,0.00022526);(102.033609,0.00057428);(102.054773,0.00017918);(102.06299,0.00003422);(103.029063,0.00002205);(103.922363,0.0000558);(103.955497,0.0002426);(104.049315,0.00078299);(105.03333,0.00003901);(106.028549,0.00023006);(108.231979,0.00002236);(110.894647,0.00005884);(111.541843,0.00022077);(113.925249,0.00011338);(114.178605,0.00028678);(114.838284,0.00020873);(115.019715,0.00063335);(115.915025,0.00013441);(115.91951,0.01004364);(115.942219,0.00002017);(116.483046,0.00005641);(116.904068,0.00530868);(116.91963,0.00120014);(116.927222,0.00126408);(117.044614,0.00011709);(117.175223,0.00006645);(117.917855,0.00022998);(117.927612,0.00004273);(118.028612,0.03447111);(118.422612,0.00024225);(119.024044,0.00023337);(119.031959,0.00171489);(119.036429,0.00009782);(119.048941,0.00003104);(120.008184,0.00002268);(120.020331,0.00083041);(120.024665,0.00031671);(120.044295,0.01559252);(121.028366,0.00192435);(126.202746,0.00005106);(126.549741,0.00020862);(127.928898,0.00003735);(129.018106,0.00002398);(130.028728,0.00738983);(130.182489,0.00020481);(130.867361,0.00003384);(131.031467,0.0000248);(131.036587,0.0040507);(131.865459,0.0000513);(133.016061,0.00008964);(134.294415,0.00024485);(135.700435,0.00025183);(139.038489,0.00005378);(139.864208,0.0002207);(141.644627,0.00028847);(143.689424,0.00001977);(143.734902,0.00005899);(145.039824,0.00186449);(145.047696,0.00306993);(145.086113,0.00038558);(145.863937,0.00236592);(145.889596,0.00004204);(145.897529,0.00003164);(145.917785,0.00025371);(146.017292,0.00010869);(146.023663,0.02352086);(146.042844,0.00022458);(146.051359,0.00004242);(146.060121,0.00011149);(146.862119,0.00002329);(146.897446,0.00046379);(146.907348,0.00026509);(146.964976,0.00077519);(147.018936,0.01426166);(147.02581,0.00024495);(147.031951,0.00786901);(147.044068,0.00281908);(147.05531,0.00002503);(147.065056,0.00091693);(147.860261,0.0010353);(148.006626,0.00019138);(148.015039,0.00008405);(148.022108,0.00014622);(148.02482,0.00011537);(148.039349,0.05941726);(148.894007,0.00019135);(148.90624,0.0000669);(148.951531,0.00828213);(148.990609,0.00003641);(149.008453,0.01658503);(149.023399,0.00014068);(149.042646,0.00105991);(149.059665,0.00026358);(149.603171,0.00026174)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(27.0234751,0.2251780321);(41.03912516,2.237847961);(51.0234751,0.0544532531);(53.03912516,0.0938065129);(55.01838972,0.0082685438);(55.05477522,0.1289692755);(57.03403978,0.0918218991);(65.03912516,0.1447384373);(67.05477522,0.0887038529);(71.04968984,0.2717866434);(73.06533991,0.0603948098);(75.0234751,0.0253842993);(75.08098997,0.0374321616);(77.03912516,0.0306567415);(79.05477522,0.0706868534);(83.04968984,0.0627656892);(85.06533991,0.0225537697);(91.05477522,0.1371710084);(93.07042529,0.0959885979);(95.04968984,0.0914692296);(97.06533991,0.1233833556);(103.0547752,0.1804391577);(107.0496898,0.0685296578);(109.0653399,0.8846351061);(117.0704253,4.435329913);(119.0496898,0.132171157);(119.0860754,1.184977271);(121.0653399,0.2412145736);(123.08099,1.509449318);(133.0653399,6.820215669);(149.09664,80.43957725)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(27.0234751,1.436247434);(41.03912516,9.668513054);(51.0234751,0.4150330686);(53.03912516,0.3332257436);(55.05477522,0.4807289505);(57.03403978,0.0842912572);(65.03912516,0.6873790069);(67.05477522,0.32911721);(71.04968984,0.1604136935);(73.06533991,0.3083902695);(75.0234751,0.4406199848);(75.08098997,0.1427008284);(77.03912516,0.3631752566);(79.05477522,0.3855772403);(83.04968984,0.1352380989);(85.06533991,0.0837205209);(91.05477522,1.511485031);(93.07042529,0.721922896);(95.04968984,0.2973343302);(97.06533991,0.4339481139);(101.0391252,0.1353701425);(103.0547752,0.6558215138);(107.0496898,0.2570862231);(109.0653399,2.018464398);(117.0704253,7.599655729);(119.0496898,0.3640290379);(119.0860754,0.9704443376);(121.0653399,1.028955482);(123.08099,1.914851245);(133.0653399,14.11141098);(149.09664,52.52484893)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,1.667469422);(41.03912516,15.74861791);(51.0234751,7.61058817);(53.03912516,1.533562056);(55.01838972,0.1754930894);(55.05477522,0.8952310838);(57.03403978,0.1849166743);(65.03912516,4.997027844);(67.05477522,1.243763104);(75.0234751,1.540677636);(77.03912516,5.532200465);(79.01838972,0.2507130867);(79.05477522,1.693269675);(81.03403978,1.051435927);(89.03912516,0.8369566308);(91.05477522,5.416911791);(93.07042529,1.320675727);(95.04968984,0.318366071);(97.06533991,0.2123074215);(101.0391252,1.631874941);(103.0547752,13.61964474);(105.0340398,0.3817069872);(107.0496898,2.34517993);(109.0653399,2.00676001);(117.0704253,11.26837448);(119.0496898,0.5525794227);(119.0860754,2.649795366);(121.0653399,0.2554878309);(123.08099,0.6720689853);(133.0653399,11.18806365);(149.09664,1.198279876)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(15.0234751,0.2620515017);(25.00782503,0.0085423299);(31.01838972,0.1786868596);(39.0234751,0.0253112144);(41.00273965,0.0017212638);(49.00782503,0.0047988167);(53.03912516,0.0215077578);(55.01838972,0.2674284843);(57.03403978,0.0873105246);(63.0234751,0.0067617038);(65.03912516,0.0276903811);(69.03403978,0.0144829506);(71.04968984,0.0043427917);(73.06533991,0.0012116472);(75.0234751,0.0047897476);(77.03912516,0.0095151088);(81.03403978,0.0480087467);(89.03912516,0.009907923);(91.05477522,0.0202865318);(95.04968984,0.0214515153);(97.06533991,0.0106019814);(101.0391252,0.0233870273);(105.0340398,0.031910853);(107.0496898,0.1636381238);(115.0547752,1.223940213);(117.0340398,0.0179538696);(117.0704253,1.066165389);(119.0496898,0.0464798752);(121.0653399,0.5473940499);(131.0496898,1.842022638);(147.08099,94.00069818)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(15.0234751,0.943877638);(25.00782503,0.0877441747);(31.01838972,0.3284601221);(39.0234751,0.1217582633);(49.00782503,0.0272305862);(53.03912516,0.1484505326);(55.01838972,0.1216124496);(57.03403978,0.0352888665);(63.0234751,0.0371288995);(65.03912516,0.143441749);(69.03403978,0.0313984542);(71.04968984,0.0157730324);(73.00782503,0.0196577921);(75.0234751,0.1050336021);(77.03912516,0.1168083112);(81.03403978,0.0691201393);(89.03912516,0.5396671427);(91.05477522,0.4469549987);(95.04968984,0.1421578589);(97.06533991,0.0430280024);(99.0234751,0.0178053776);(101.0391252,0.4977677213);(105.0340398,0.5656774158);(107.0496898,0.4247796909);(115.0547752,3.104038836);(117.0340398,0.1788089752);(117.0704253,3.57970775);(119.0496898,0.6024341942);(121.0653399,1.78132982);(131.0496898,14.60670648);(147.08099,71.11635112)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(15.0234751,0.8176711852);(25.00782503,0.9758398791);(39.0234751,1.291343641);(41.00273965,0.6303482767);(49.00782503,0.9170380463);(51.0234751,0.4727338103);(53.00273965,0.3989843961);(55.01838972,4.647633465);(57.03403978,0.4116504501);(63.0234751,0.4861782837);(65.03912516,1.30591514);(73.00782503,0.4060727859);(75.0234751,2.682275383);(77.03912516,2.64023096);(79.01838972,0.4568046016);(87.0234751,0.4319370484);(89.03912516,4.071336562);(91.05477522,4.727404234);(99.0234751,1.193807253);(101.0027397,0.5269283211);(101.0391252,10.4128872);(103.0183897,0.804599793);(105.0340398,4.321535456);(107.0496898,1.907565535);(115.0547752,4.396339031);(117.0340398,1.570458696);(117.0704253,8.258414954);(119.0496898,1.170815122);(121.0653399,2.078356027);(131.0496898,32.08096272);(147.08099,3.505931745)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(41.03858,15.27);(77.03858,19.05);(77.03858,19.05);(121.06479,100.0);(121.06479,100.0);(121.06479,100.0);(121.06479,100.0);(123.08044,20.48);(123.08044,20.48);(123.08044,20.48);(123.08044,20.48);(123.08044,20.48);(149.09609,88.89);(149.09609,88.89);(149.09609,88.89);(149.09609,88.89)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(41.03858,35.15);(65.03858,15.32);(65.03858,15.32);(77.03858,20.79);(77.03858,20.79);(79.05423,15.25);(79.05423,15.25);(79.05423,15.25);(79.05423,15.25);(91.05423,24.28);(91.05423,24.28);(93.06988,26.32);(93.06988,26.32);(107.04914,16.42);(107.04914,16.42);(107.04914,16.42);(107.04914,16.42);(107.04914,16.42);(109.06479,24.3);(109.06479,24.3);(109.06479,24.3);(109.06479,24.3);(117.06988,16.01);(117.06988,16.01);(117.06988,16.01);(117.06988,16.01);(121.06479,100.0);(121.06479,100.0);(121.06479,100.0);(121.06479,100.0);(121.10118,10.39);(121.10118,10.39);(121.10118,10.39);(121.10118,10.39);(133.06479,18.37);(133.06479,18.37);(133.06479,18.37);(133.06479,18.37);(133.06479,18.37);(133.06479,18.37);(133.06479,18.37);(133.06479,18.37);(133.06479,18.37);(133.06479,18.37);(149.09609,56.84);(149.09609,56.84);(149.09609,56.84);(149.09609,56.84)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,10.67);(51.02293,23.0);(65.03858,33.64);(65.03858,33.64);(75.02293,33.22);(75.02293,33.22);(77.03858,100.0);(77.03858,100.0);(79.05423,51.66);(79.05423,51.66);(79.05423,51.66);(79.05423,51.66);(89.03858,44.07);(89.03858,44.07);(89.03858,44.07);(91.05423,23.4);(91.05423,23.4);(105.06988,10.25);(105.06988,10.25);(115.05423,11.02);(115.05423,11.02);(117.06988,16.52);(117.06988,16.52);(117.06988,16.52);(117.06988,16.52);(121.06479,11.86);(121.06479,11.86);(121.06479,11.86);(121.06479,11.86)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(147.08154,100.0);(147.08154,100.0);(147.08154,100.0);(147.08154,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(115.05532,8.25);(115.05532,8.25);(115.05532,8.25);(121.06589,7.02);(121.06589,7.02);(121.06589,7.02);(131.05024,19.14);(131.05024,19.14);(131.05024,19.14);(131.05024,19.14);(131.05024,19.14);(147.08154,100.0);(147.08154,100.0);(147.08154,100.0);(147.08154,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(49.00837,7.58);(53.00329,6.99);(63.02402,31.56);(65.03967,10.08);(75.02402,11.9);(91.05532,6.72);(91.05532,6.72);(103.01894,11.78);(103.05532,6.6);(105.03459,100.0);(105.03459,100.0);(131.05024,81.39);(131.05024,81.39);(131.05024,81.39);(131.05024,81.39);(131.05024,81.39);(145.06589,30.51)

Food Sources

Name	Group
Fennel	Herbs and Spices	Publications	Show
Star anise	Herbs and Spices	Publications	Show
Sweet basil	Herbs and Spices	Publications	Show
Tarragon	Herbs and Spices		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

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Showing entry for Estragole