PhytoHub: Showing entry for Isopimpinellin

Isopimpinellin

Identification

PhytoHub ID

PHUB000241

Name

Isopimpinellin

Systematic Name

Not Available

Synonyms

5,8-Dimethoxypsoralen

CAS Number

Not Available

Average Mass

246.218

Monoisotopic Mass

246.052823422

Chemical Formula

C₁₃H₁₀O₅

IUPAC Name

4,9-dimethoxy-7H-furo[3,2-g]chromen-7-one

InChI Key

DFMAXQKDIGCMTL-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3

SMILES

COC1=C2OC=CC2=C(OC)C2=C1OC(=O)C=C2

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.46e-01 g/l
LogS (ALOGPS): -3.23
LogP (ALOGPS): 2.01
Hydrogen Acceptors: 3
Hydrogen Donors: 0
Rotatable Bond Count: 2
Polar Surface Area: 57.9
Refractivity: 63.31610000000002
Polarizability: 23.839383555595724
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -2.864664323949568
pKa (strongest acidic): Not Available
Number of Rings: 3
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

ChEBI: 28853
PubChem: 68079
Chemistry Dashboard: DTXSID30197457
KNApSAcK: C00000583
Phenol-Explorer: 720
FooDB (Compounds): FDB012661
PeakForestCompound: 000214

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Coumarins and Furanocoumarins
Sub-class: Not Available

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Coumarins and derivatives
Super-class: Phenylpropanoids and polyketides
Sub-class: Furanocoumarins
Direct Parent Name: 8-methoxypsoralens
Alternative Parent Names: ["1-benzopyrans", "5-methoxypsoralens", "Alkyl aryl ethers", "Anisoles", "Benzofurans", "Furans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Oxacyclic compounds", "Pyranones and derivatives"]
External Descriptor Annotations: ["Furanocoumarins", "psoralens"]
Substituent Names: ["1-benzopyran", "5-methoxypsoralen", "8-methoxypsoralen", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzofuran", "Benzopyran", "Ether", "Furan", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,1.495651963);(41.00219012,3.116155448);(42.01001472,1.192878229);(53.00219012,2.064837068);(55.01783932,1.139037859);(186.0311413,1.678993494);(187.0389659,3.022990785);(188.0467905,2.62757902);(189.0546151,1.628101886);(190.0624397,1.567531199);(200.0467905,2.53609505);(202.0624397,3.791030226);(203.03388,3.954635104);(204.0417046,3.100951988);(205.0495292,1.566898444);(214.0260554,3.441362117);(215.03388,2.630169401);(216.0417046,9.588863207);(217.0450951,1.313931183);(217.0495292,8.641364976);(218.0529228,1.185394937);(218.0573538,12.92275573);(219.0607506,1.774641196);(220.0366187,1.270042497);(228.0417046,1.68797889);(229.0495292,1.29650771);(230.0209695,2.677545535);(231.0287941,5.225729984);(245.0444433,1.242125199);(246.0522679,9.242109663);(247.0556636,1.37611001)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(25.00727602,1.211220206);(29.00219012,1.188506668);(53.00219012,1.63602295);(55.01783932,0.9083605393);(176.0467905,1.109303105);(187.0389659,3.096421576);(188.0467905,1.428897763);(189.0546151,0.9316601762);(190.0624397,1.84247032);(192.0417046,1.325680185);(200.0467905,2.515421094);(201.0546151,2.040108525);(202.0624397,3.418907663);(203.03388,2.959392675);(204.0417046,1.621263189);(205.0495292,0.919508889);(214.0260554,1.8479517);(215.03388,1.627650675);(216.0417046,6.354323864);(217.0450951,0.8707126271);(217.0495292,2.969501908);(218.0573538,9.640703211);(219.0607506,1.323927298);(220.0366187,0.94420761);(228.0417046,1.697109164);(229.0495292,1.201158553);(230.0209695,2.058650792);(231.0287941,3.989722925);(245.0444433,1.555518471);(246.0522679,7.329586813);(247.0556636,1.09134366)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(25.00727602,1.211220206);(29.00219012,1.188506668);(53.00219012,1.63602295);(55.01783932,0.9083605393);(176.0467905,1.109303105);(187.0389659,3.096421576);(188.0467905,1.428897763);(189.0546151,0.9316601762);(190.0624397,1.84247032);(192.0417046,1.325680185);(200.0467905,2.515421094);(201.0546151,2.040108525);(202.0624397,3.418907663);(203.03388,2.959392675);(204.0417046,1.621263189);(205.0495292,0.919508889);(214.0260554,1.8479517);(215.03388,1.627650675);(216.0417046,6.354323864);(217.0450951,0.8707126271);(217.0495292,2.969501908);(218.0573538,9.640703211);(219.0607506,1.323927298);(220.0366187,0.94420761);(228.0417046,1.697109164);(229.0495292,1.201158553);(230.0209695,2.058650792);(231.0287941,3.989722925);(245.0444433,1.555518471);(246.0522679,7.329586813);(247.0556636,1.09134366)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(217.089392,3.743364);(231.083339,1.184402);(232.146539,100.0);(247.093479,1.411173)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(217.105725,3.891884);(231.166672,1.077631);(232.10938,100.0);(233.083339,0.740657);(247.10612,1.709521)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(78.174011,1.031003);(149.115621,0.335962);(165.000003,0.336655);(175.000003,0.605935);(175.250003,0.354602);(177.083337,0.322116);(184.950081,0.548128);(185.980125,1.503818);(187.083835,4.435653);(188.093836,0.915727);(191.000004,0.559202);(191.250004,0.739184);(197.750004,0.36741);(201.047232,3.853751);(201.973393,1.903958);(203.013931,1.832901);(204.08157,6.436101);(205.095648,2.831404);(206.115005,0.448785);(206.916671,0.755561);(207.166671,0.72456);(208.124911,0.390644);(215.914884,2.480122);(217.062826,1.984436);(218.018895,0.966995);(219.094324,2.144893);(220.107264,2.391498);(221.117038,1.92879);(222.106074,0.971089);(223.916672,0.923069);(224.166672,1.574274);(224.666672,0.601588);(224.666672,0.601588);(225.083338,0.3422);(229.002773,1.369712);(231.076552,63.31594);(232.078407,22.470366);(233.091579,12.362051);(234.013343,1.706515);(235.108979,14.890146);(236.10962,3.348709);(244.750006,0.453754);(245.166672,1.074578);(245.951181,15.774891);(247.000006,0.711774);(248.069959,24.496734);(249.053287,6.162835);(255.853833,0.478633);(263.166673,0.473562);(263.583339,0.334801);(263.955844,1.10285)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(78.169367,1.295837);(175.02928,0.682703);(185.956005,0.942109);(187.08412,4.626194);(188.000004,0.69337);(188.250004,0.496718);(191.058659,0.569946);(201.075266,4.650585);(201.961367,1.37481);(203.111776,1.585204);(204.081859,7.773144);(205.109643,2.264103);(207.075151,0.839074);(215.908887,2.241938);(217.018859,1.507649);(218.094324,0.875688);(219.036973,1.796265);(220.071529,1.765134);(221.112806,2.446927);(222.092322,0.710799);(224.136646,1.193316);(224.583338,0.649776);(224.916672,0.941839);(228.916672,1.07671);(228.96972,1.07671);(231.070967,88.885419);(232.083268,21.932214);(233.091292,13.559079);(234.012349,1.527976);(235.118323,13.974442);(236.107508,2.698022);(245.000006,0.91927);(245.250006,1.918237);(245.987201,10.774385);(247.000006,0.60224);(247.000006,0.60224);(248.075708,24.525247);(249.063036,6.495215);(256.000006,0.451603);(263.914048,0.797145)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(79.171673,0.329542);(81.19072,1.421709);(83.166908,0.324127);(85.159538,0.27416);(95.177324,3.44239);(96.166668,0.185673);(97.207337,0.9125);(98.280631,0.139941);(100.17068,0.487285);(107.119787,0.278593);(109.155497,2.381268);(110.202708,0.227316);(111.160206,1.002711);(123.171835,1.762576);(124.2489,0.165767);(125.083335,0.13623);(131.110335,0.841226);(133.122898,0.438652);(135.166669,0.133329);(136.182941,0.234992);(137.190656,1.247083);(147.132265,0.296213);(149.250003,0.169706);(151.154949,0.338064);(155.152151,0.133896);(156.000003,0.128928);(156.250003,0.131251);(157.120358,0.140318);(163.250003,0.169043);(167.000003,0.176393);(169.053681,0.133151);(170.102296,0.2126);(171.074486,0.138724);(173.151172,0.131608);(177.000003,0.146353);(181.140851,0.242832);(182.098376,0.155002);(184.147206,0.147584);(184.833337,0.128806);(185.250004,0.185503);(191.005013,0.602094);(193.175481,0.387811);(195.150445,0.269645);(197.077411,0.560037);(198.14669,0.174794);(199.104052,0.380127);(200.916671,0.296239);(201.166671,0.501033);(203.022792,0.219249);(206.977636,0.240137);(208.083338,0.149383);(208.083338,0.149383);(209.105082,1.189787);(210.000004,0.226856);(211.140765,1.857991);(212.147503,0.495189);(213.098975,1.27269);(213.992493,2.401932);(215.071205,0.15296);(220.953457,0.229947);(222.170168,0.135522);(223.049605,0.769734);(224.416672,0.133761);(225.030714,0.854687);(226.142019,0.464272);(227.108645,1.126951);(227.916672,0.257385);(227.916672,0.257385);(228.416672,0.300616);(229.083338,2.812682);(229.583338,5.089671);(230.000005,5.175087);(233.225288,1.251399);(233.916672,0.125519);(234.166672,0.260011);(234.416672,0.205009);(236.083339,0.580193);(237.092807,10.628264);(237.750005,0.479219);(238.083339,0.872593);(238.916672,0.747113);(240.250005,0.631168);(240.500005,0.44608);(241.119365,4.750885);(242.037964,0.624586);(246.098637,4.02312);(247.101106,0.276254);(247.416672,0.139393);(250.944408,11.290816);(251.916672,0.34486);(252.250006,0.447028);(252.583339,0.31342);(253.105724,1.568327);(254.090145,23.883116);(255.079783,1.439351);(255.916673,0.122762);(259.333339,0.16391);(259.666673,0.147437);(260.000006,0.185934);(260.500006,0.305665);(261.145843,1.186799);(261.416673,0.546489);(261.750006,0.280648);(262.000006,0.274867);(268.416673,0.956694);(269.07381,7.515661);(270.149761,0.461414)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(79.119537,0.196608);(81.185139,1.395073);(82.230647,0.114262);(83.165966,0.325956);(85.083334,0.278058);(93.166668,0.112177);(95.189298,2.988521);(96.244628,0.236706);(97.180505,0.806603);(100.130766,0.451363);(107.179546,0.20369);(109.172702,2.393469);(110.165692,0.317108);(111.158719,0.861164);(121.149232,0.129621);(123.156514,1.415169);(124.123374,0.255537);(131.103296,0.736206);(133.058385,0.392024);(135.237619,0.145947);(136.250002,0.147956);(137.148117,0.95989);(138.159452,0.172983);(147.091811,0.321625);(149.333336,0.115593);(150.750003,0.128934);(151.166669,0.246071);(152.333336,0.110689);(153.091736,0.129264);(157.093423,0.141543);(163.051249,0.155281);(167.102127,0.134337);(169.16667,0.110751);(170.188014,0.122467);(170.988086,0.160209);(177.083337,0.15871);(177.125249,0.15871);(179.16667,0.136535);(181.084877,0.215007);(184.170526,0.168261);(185.141092,0.191266);(189.06991,0.178739);(191.008923,0.96869);(193.203912,0.527227);(194.083337,0.110024);(195.101234,0.409423);(197.070753,0.431309);(198.000004,0.205799);(198.250004,0.271542);(199.096698,0.433639);(201.04978,0.438775);(203.092245,0.128536);(206.950456,0.347179);(208.103551,0.135054);(209.095625,1.157222);(210.107236,0.331256);(211.097341,1.652523);(212.11354,0.452264);(213.121145,1.089147);(214.007113,3.091589);(220.98204,0.280171);(222.109465,0.192569);(222.916672,0.900831);(223.166672,0.834097);(224.083338,0.160255);(224.416672,0.123161);(224.994164,0.853738);(226.099459,0.537667);(227.125902,1.177188);(227.948019,0.401512);(228.500005,0.431166);(229.083338,2.626481);(229.583338,6.105156);(230.000005,6.515624);(233.216287,0.896206);(234.416672,0.255969);(236.166672,0.487412);(237.104895,10.198871);(237.833339,0.75664);(238.083339,0.728702);(239.000005,1.134016);(239.500005,0.259298);(240.083339,0.375132);(241.105634,5.016896);(242.000005,0.757947);(244.583339,0.109234);(246.113035,5.637617);(246.916672,0.248461);(247.166672,0.447506);(248.083339,0.14707);(248.542778,0.129399);(249.339784,0.205482);(250.919117,19.632743);(252.166672,0.462144);(252.416672,0.446435);(253.089608,1.652126);(254.085403,21.676897);(255.084484,1.399014);(259.500006,0.551379);(259.916673,0.511495);(260.583339,0.342635);(261.070673,1.208488);(261.583339,0.515583);(262.083339,0.229332);(267.065543,0.111601);(268.166673,1.054183);(269.064995,7.113897);(270.166673,0.541972)
LC-MS/MS	Not Available	positive	Not Available	View Spectrum	(95.015335,7.585934);(95.090164,0.395101);(96.827271,0.790202);(97.103607,1.580403);(99.733536,1.422363);(102.128914,1.580403);(103.14312,2.015014);(103.157272,1.303832);(103.517403,0.711181);(103.535629,0.829712);(103.559929,1.461873);(103.578163,0.671671);(104.717621,1.580403);(104.998741,1.303832);(105.032921,6.084552);(105.826454,1.540893);(106.004654,0.276571);(106.040527,1.619913);(108.399139,1.264322);(109.971352,1.817463);(110.096619,1.422363);(110.405907,1.501383);(111.632683,1.738443);(111.963074,1.066772);(112.99102,1.777953);(113.471771,1.145792);(115.505493,1.975504);(116.073029,1.264322);(116.285408,1.027262);(118.476189,1.659423);(120.021461,1.580403);(121.12072,1.185302);(122.372459,1.738443);(122.575096,1.738443);(127.893524,1.343343);(129.981705,1.343343);(130.30867,1.619913);(131.123291,1.817463);(132.022766,1.777953);(132.198914,1.382853);(132.595093,2.212564);(132.973511,0.711181);(133.029495,4.306598);(134.975403,1.540893);(135.232178,0.592651);(136.905411,1.540893);(137.864853,0.869222);(138.260071,2.054524);(138.970078,0.869222);(140.084412,0.790202);(143.016144,2.331094);(145.028625,2.568155);(145.062912,1.422363);(146.006516,1.343343);(147.04245,1.501383);(149.006241,1.303832);(150.218582,1.580403);(153.927048,1.382853);(154.218552,1.145792);(157.213715,2.054524);(157.333527,1.777953);(157.67572,1.856974);(158.035812,1.698933);(158.880112,1.264322);(160.068939,1.580403);(160.157074,1.698933);(160.272964,1.738443);(160.89592,1.659423);(161.02359,17.028842);(161.057541,1.106282);(161.102997,0.316081);(161.375946,1.501383);(161.732635,1.145792);(162.0242,3.042276);(162.153076,1.066772);(162.827927,0.513631);(162.883789,1.224812);(162.960007,1.580403);(163.001617,9.917029);(165.623291,1.382853);(167.12764,1.224812);(169.907639,1.185302);(171.008926,4.622679);(171.053635,1.580403);(172.360245,2.094034);(173.021942,1.935994);(174.026077,1.540893);(174.052338,1.264322);(175.034058,1.975504);(176.883804,1.027262);(179.029053,1.698933);(183.261322,0.987752);(184.851715,1.224812);(186.992889,2.015014);(188.017609,1.935994);(188.834473,1.817463);(189.018799,16.712762);(190.02272,4.780719);(190.133072,1.856974);(190.465286,1.027262);(190.976517,0.790202);(191.032776,2.094034);(191.455399,1.422363);(192.536438,1.935994);(192.663498,0.395101);(192.967499,1.738443);(193.003448,1.738443);(194.574371,1.619913);(195.605713,2.291584);(197.796921,2.173054);(198.752579,1.817463);(199.013611,2.015014);(203.517105,1.343343);(204.042709,1.382853);(205.190033,1.659423);(205.572235,0.671671);(207.629105,0.948242);(209.929718,1.777953);(212.080658,0.987752);(213.575974,1.501383);(214.094025,1.619913);(214.367859,0.711181);(215.920914,2.212564);(216.040833,1.698933);(216.433014,1.027262);(216.94278,1.461873);(217.012222,100.0);(217.085373,1.185302);(217.2155,0.513631);(217.259491,0.829712);(217.303497,0.355591);(217.541214,0.434611);(217.670395,0.395101);(217.720322,1.066772);(217.764374,0.948242);(218.017059,10.983801);(218.078735,2.607665);(218.587509,0.316081);(218.781754,1.066772);(219.018433,3.911497);(219.082138,0.829712);(219.123383,0.671671);(219.524246,0.355591);(219.683502,0.790202);(219.710052,0.790202);(223.094955,0.790202);(229.982742,0.316081);(230.123489,1.935994);(231.055847,1.382853);(232.036362,12.327143);(233.036423,4.464638);(235.018723,2.963256);(235.507675,0.632161);(236.029297,1.896484);(239.236359,0.711181);(247.05835,1.856974);(247.576385,0.632161);(360.247528,0.19755);(413.203186,0.19755);(416.044067,0.987752);(509.20871,0.513631);(648.682861,0.750691);(730.552002,0.908732);(752.233643,1.106282);(772.19574,0.869222);(880.988586,0.829712);(1070.545654,1.619913);(1077.492188,1.738443);(1119.609619,0.592651);(1162.962036,1.066772);(1180.258789,1.264322);(1181.298218,0.553141);(1182.112427,1.422363);(1196.904907,1.856974);(1214.43042,1.896484);(1226.598389,1.501383);(1247.605957,1.659423);(1249.307739,1.817463);(1254.483643,1.303832);(1281.805664,1.461873);(1333.151123,2.094034);(1353.883667,1.343343);(1355.861694,2.133544);(1363.119263,1.817463);(1379.776611,1.817463);(1409.641235,2.133544);(1416.569214,2.212564);(1452.776123,0.19755);(1488.218872,1.540893);(1488.326416,0.908732);(1488.725708,0.671671);(1496.099243,0.829712)
LC-MS/MS	Not Available	positive	Not Available	View Spectrum	(77.001358,0.328267);(77.036842,0.63227);(81.033821,0.325412);(89.032349,0.194105);(95.012054,5.90309);(96.013969,0.255477);(100.105522,0.462428);(103.053902,0.23835);(103.995522,0.422465);(105.033531,4.731321);(106.037804,0.338257);(115.053238,0.258332);(117.030731,0.236923);(118.042839,0.345394);(119.012177,0.29544);(123.013008,0.211232);(123.042244,0.25405);(125.097733,0.489545);(127.887627,0.262613);(130.080978,0.304003);(133.028717,4.802683);(134.041916,0.333976);(135.008972,1.383001);(135.880127,0.299722);(137.025894,0.259759);(141.015335,0.219796);(143.01152,0.836366);(145.037689,0.405338);(147.0121,0.398202);(153.011276,0.596589);(161.024261,14.677799);(161.106018,0.294013);(161.896729,0.198387);(162.027802,1.384429);(162.254044,0.17127);(163.004929,1.82973);(164.383118,0.232641);(165.015564,0.236923);(169.000793,0.345394);(171.006866,1.458646);(172.00705,0.215514);(173.283875,0.486691);(181.014389,0.446728);(187.005981,0.656533);(187.912399,0.169842);(188.047882,0.54949);(189.019012,17.381003);(190.020706,1.361593);(191.068085,0.452437);(199.001678,0.208378);(203.029953,0.194105);(204.044922,0.291158);(206.021179,0.229787);(215.558731,0.245486);(216.417725,0.225505);(216.79538,0.191251);(216.966156,1.158924);(217.014053,100.0);(217.924896,0.31114);(218.018646,5.414972);(219.595062,0.226932);(228.023544,0.17127);(230.939896,0.158424);(231.02626,0.359666);(231.589005,0.198387);(232.038437,31.643474);(232.159332,0.179833);(232.322006,0.18126);(233.040726,2.048098);(234.970734,0.475273);(235.026215,8.366517);(235.152649,0.145579);(236.026215,0.41961);(246.514542,0.156997);(246.682205,0.175551);(246.999893,0.27974);(247.061661,47.301791);(247.328888,0.178406);(248.060806,1.357311);(250.042343,0.204096);(999.197266,0.22265);(1255.216187,0.241205);(1647.036377,0.259759);(1747.407349,0.349675);(1852.475342,0.33683);(1985.961426,0.209805)
LC-MS/MS	Not Available	positive	Not Available	View Spectrum	(77.039062,0.186222);(82.396935,0.333415);(84.014473,0.262049);(85.632736,0.121546);(91.053139,0.182877);(92.791924,0.194028);(95.013229,3.636343);(96.012291,0.457191);(105.033745,2.977319);(106.038948,0.422623);(115.013245,0.270969);(117.045471,0.147193);(120.568275,0.160574);(123.007034,0.181761);(124.970192,0.211869);(126.0196,0.509601);(128.129257,0.171726);(129.446686,0.214099);(131.063507,0.422623);(132.058273,0.160574);(133.02948,3.181382);(135.008163,0.159459);(135.081619,0.219675);(139.002487,0.21633);(143.012695,0.229711);(143.927505,0.303307);(146.750534,0.287696);(147.00592,0.191797);(148.53923,0.268739);(148.722794,0.105935);(151.040527,0.167265);(161.024323,13.01434);(162.026337,1.415063);(163.002884,1.297977);(163.997681,0.153884);(165.012024,0.33453);(171.006195,1.096144);(173.023865,0.263164);(173.076584,0.392515);(174.029877,0.289926);(175.040024,0.224135);(175.534637,0.272085);(179.035843,0.099244);(181.018967,0.504026);(186.998245,0.235286);(187.040222,0.148308);(188.010864,0.229711);(188.183731,0.11151);(189.018555,13.953255);(190.021057,2.154375);(191.024796,0.10705);(191.079025,0.143848);(191.333664,0.175071);(192.07431,0.147193);(192.805359,0.138272);(204.037827,0.131582);(206.022919,0.151654);(207.208496,0.21856);(208.091705,0.187337);(211.171326,0.112625);(214.470856,0.206294);(215.000793,0.144963);(215.764572,0.27543);(215.81929,0.16615);(216.027039,0.188452);(216.177322,0.17061);(216.231094,0.083633);(216.320221,0.322264);(216.367081,0.394746);(216.416809,0.120431);(216.444519,0.228596);(216.946625,0.376904);(217.014389,100.0);(217.070953,0.128237);(217.10289,0.434889);(217.23201,0.325609);(217.311798,0.104819);(217.360321,0.11597);(217.469376,0.182877);(217.859619,0.141618);(217.964127,0.283236);(218.017609,11.115324);(218.358093,0.098129);(219.0177,0.418163);(219.068848,0.21856);(219.765167,0.114855);(226.840378,0.120431);(232.038177,32.500725);(232.207947,0.160574);(232.608032,0.099244);(233.041931,1.560026);(234.800568,0.183992);(235.026047,7.271572);(235.151779,0.369098);(236.026291,0.932224);(236.199463,0.291041);(236.259018,0.086978);(238.045166,0.186222);(238.83461,0.162805);(245.525543,0.129352);(245.645401,0.143848);(246.851791,0.178416);(246.993423,0.210754);(247.061417,79.123085);(247.289597,0.175071);(247.935165,0.103704);(248.064713,4.895292);(248.522705,0.124891);(249.609802,0.090323);(258.037445,0.143848);(262.147705,0.099244);(336.704437,0.217445);(498.153198,0.11374);(717.289978,0.219675);(1753.603882,0.209639);(1904.95459,0.361293);(1984.714355,0.281005)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(104.9957,3.64);(105.0323,60.11);(106.0718,3.06);(110.0044,5.28);(111.2774,1.57);(118.0393,5.47);(124.0821,4.3);(125.0009,11.14);(125.8862,2.04);(130.04,3.6);(133.026,44.37);(135.0096,6.99);(139.0476,4.71);(143.0086,2.67);(147.0016,1.93);(149.9679,2.33);(151.046,3.55);(153.8927,2.76);(161.0222,55.74);(163.0013,6.17);(171.0055,11.38);(172.0585,1.98);(175.0414,4.49);(180.338,5.42);(187.0007,3.61);(189.0182,87.35);(191.4239,2.02);(193.6987,1.86);(197.0472,1.87);(217.0111,100.0);(220.0533,1.74);(228.9917,1.59);(245.0826,3.34)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(105.0347,1.86);(116.9583,1.39);(119.9538,1.01);(124.0846,2.23);(125.0018,4.2);(142.4378,1.64);(149.4918,1.67);(153.8918,5.24);(156.5061,1.56);(168.9838,6.26);(186.5181,1.65);(189.0169,3.38);(214.0212,1.02);(217.0103,100.0);(218.3514,1.88);(219.9416,1.5);(232.0348,44.22);(233.0068,1.09);(247.0582,23.95)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(124.0886,2.33);(152.9391,1.25);(168.9141,4.06);(208.0504,1.0);(217.0122,6.1);(232.034,13.03);(247.0592,100.0)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(124.089,0.023);(152.939,0.012);(168.914,0.041);(168.986,0.018);(208.05,0.01);(217.012,0.061);(232.034,0.13);(247.059,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(105.035,0.019);(116.958,0.014);(119.954,0.01);(124.085,0.022);(124.498,0.017);(125.002,0.042);(142.438,0.016);(149.492,0.017);(153.892,0.052);(156.506,0.016);(168.916,0.049);(168.984,0.063);(186.518,0.017);(189.017,0.034);(214.021,0.01);(217.01,1.0);(218.351,0.019);(219.942,0.015);(232.035,0.442);(233.007,0.011);(247.058,0.239)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(104.996,0.036);(105.032,0.601);(106.072,0.031);(110.004,0.053);(111.277,0.016);(118.039,0.055);(124.082,0.043);(125.001,0.111);(125.886,0.02);(130.04,0.036);(133.026,0.444);(135.01,0.07);(139.048,0.047);(143.009,0.027);(147.002,0.019);(149.968,0.023);(151.046,0.036);(153.893,0.028);(154.038,0.023);(154.29,0.016);(161.022,0.557);(163.001,0.062);(171.006,0.114);(172.058,0.02);(175.041,0.045);(180.338,0.054);(187.001,0.036);(189.018,0.873);(189.273,0.016);(191.424,0.02);(193.699,0.019);(197.047,0.019);(216.938,0.038);(217.011,1.0);(220.053,0.017);(228.992,0.016);(245.083,0.033)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(31.01838972,0.0084986857);(44.99765427,0.0135946793);(55.01838972,0.0000750227);(163.0395191,0.0001096765);(173.0602545,0.0012149054);(177.0551691,0.0000385588);(187.0395191,0.0036865438);(191.0344337,0.0000941636);(203.0708192,0.154273084);(217.0500838,1.923654215);(247.0606485,97.89476047)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(31.01838972,0.0255041573);(44.99765427,0.0120271463);(55.01838972,0.0003709791);(163.0395191,0.0048846044);(173.0602545,0.0921864476);(177.0551691,0.0380698555);(187.0395191,0.0458210999);(191.0344337,0.1661194716);(203.0708192,4.080435684);(217.0500838,2.569573605);(247.0606485,92.96500695)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(31.01838972,0.1599424432);(44.99765427,2.309497515);(55.01838972,1.314774735);(163.0395191,0.4867827828);(173.0602545,14.72295975);(177.0551691,0.503611927);(187.0395191,12.01943393);(191.0344337,0.2656762394);(203.0708192,12.89695099);(217.0500838,40.37707913);(247.0606485,14.94329057)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(15.0234751,0.0032754954);(25.00782503,0.0009176316);(29.00273965,0.0158266716);(161.023869,0.0050238492);(171.0446045,0.2198098085);(175.0395191,0.0037330826);(185.023869,0.0672502892);(189.0187836,0.0003627619);(201.0551691,18.14526865);(215.0344337,1.306480319);(245.0449984,80.23205144)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(15.0234751,0.0139140381);(25.00782503,0.0027429732);(29.00273965,0.0555946733);(161.023869,0.0041938428);(171.0446045,1.415427521);(175.0395191,0.0319566791);(185.023869,1.316417178);(189.0187836,0.0104729066);(201.0551691,22.51697137);(215.0344337,5.558774472);(245.0449984,69.07353434)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(15.0234751,0.1548329758);(25.00782503,0.272408098);(29.00273965,0.1568628913);(161.023869,0.0850242883);(171.0446045,30.81045956);(175.0395191,4.007144822);(185.023869,22.36590615);(189.0187836,0.1346433715);(201.0551691,25.9657951);(215.0344337,8.703761931);(245.0449984,7.343160818)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(245.04555,100.0);(245.04555,100.0);(245.04555,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(215.03498,19.05);(215.03498,19.05);(215.03498,19.05);(215.03498,19.05);(215.03498,19.05);(215.03498,19.05);(245.04555,100.0);(245.04555,100.0);(245.04555,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(185.02442,100.0);(187.04007,26.44);(187.04007,26.44);(187.04007,26.44);(215.03498,41.53);(215.03498,41.53);(215.03498,41.53);(215.03498,41.53);(215.03498,41.53);(215.03498,41.53)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(247.0601,100.0);(247.0601,100.0);(247.0601,100.0);(247.0601,100.0);(247.0601,100.0);(247.0601,100.0);(247.0601,100.0);(247.0601,100.0);(247.0601,100.0);(247.0601,100.0);(247.0601,100.0);(247.0601,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(247.0601,100.0);(247.0601,100.0);(247.0601,100.0);(247.0601,100.0);(247.0601,100.0);(247.0601,100.0);(247.0601,100.0);(247.0601,100.0);(247.0601,100.0);(247.0601,100.0);(247.0601,100.0);(247.0601,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(203.03389,4.33);(203.03389,4.33);(203.03389,4.33);(203.07027,3.57);(203.07027,3.57);(203.07027,3.57);(203.07027,3.57);(203.07027,3.57);(203.07027,3.57);(203.07027,3.57);(219.06519,3.98);(219.06519,3.98);(219.06519,3.98);(219.06519,3.98);(219.06519,3.98);(219.06519,3.98);(219.06519,3.98);(219.06519,3.98);(219.06519,3.98);(219.06519,3.98);(231.0288,6.61);(231.0288,6.61);(231.0288,6.61);(231.0288,6.61);(231.0288,6.61);(231.0288,6.61);(231.0288,6.61);(231.0288,6.61);(231.0288,6.61);(231.0288,6.61);(231.0288,6.61);(245.04445,5.32);(245.04445,5.32);(245.04445,5.32);(247.0601,100.0);(247.0601,100.0);(247.0601,100.0);(247.0601,100.0);(247.0601,100.0);(247.0601,100.0);(247.0601,100.0);(247.0601,100.0);(247.0601,100.0);(247.0601,100.0);(247.0601,100.0);(247.0601,100.0)

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 Isopimpinellin