precursor

Showing entry for Arctigenin

Identification

PhytoHub ID
PHUB001720
Name
Arctigenin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
372.417
Monoisotopic Mass
372.157288493
Chemical Formula
C21H24O6
IUPAC Name
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
InChI Key
NQWVSMVXKMHKTF-JKSUJKDBSA-N
InChI Identifier
InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1
SMILES
COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.06e-02 g/l
LogS (ALOGPS)
-4.54
LogP (ALOGPS)
3.20
Hydrogen Acceptors
5
Hydrogen Donors
1
Rotatable Bond Count
7
Polar Surface Area
74.22000000000001
Refractivity
100.11669999999998
Polarizability
39.014566755084665
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.414892891268763
pKa (strongest acidic)
9.945546155194782
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Lignans
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Furanoid lignans
Super-class
Lignans, neolignans and related compounds
Sub-class
Tetrahydrofuran lignans
Direct Parent Name
Dibenzylbutyrolactone lignans
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboxylic acid esters", "Dimethoxybenzenes", "Gamma butyrolactones", "Hydrocarbon derivatives", "Lignan lactones", "Methoxyphenols", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Tetrahydrofurans"]
External Descriptor Annotations
["Lignans", "lignan"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic heteromonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Dibenzylbutyrolactone", "Dimethoxybenzene", "Ether", "Gamma butyrolactone", "Hydrocarbon derivative", "Lactone", "Lignan lactone", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "O-dimethoxybenzene", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Phenol ether", "Phenoxy compound", "Tetrahydrofuran"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(30.01001472,0.8766181996);(65.03857442,0.9444318111);(107.0491377,0.9085541851);(121.0647869,1.704416152);(123.0440518,1.232720732);(135.0440518,2.989322309);(136.0518764,1.175164288);(137.059701,3.485953937);(138.0675256,1.146909651);(149.059701,2.268790049);(150.0675256,3.362741614);(151.0753502,4.155468813);(152.0831748,1.535939665);(153.0909994,1.747703893);(155.1066486,0.78942966);(157.1222978,0.8794350511);(159.137947,0.8791961131);(163.0753502,1.638217878);(175.0753502,0.951501603);(177.0546151,1.199314375);(177.0909994,2.043752695);(178.0624397,0.8334463686);(193.0495292,1.049037567);(235.0964768,1.099876563);(314.151249,1.222234096);(328.1668982,1.584300072);(341.1383385,0.9428998635);(342.1461631,1.724450778);(343.1539877,0.8137402686);(344.1618123,1.351257373);(357.1332526,2.551427386)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(65.03857442,0.846813434);(67.05422362,0.8433266885);(73.04679982,3.456204315);(121.0647869,1.504290629);(137.059701,1.099774825);(150.0675256,1.582210092);(151.0753502,2.862903521);(152.0831748,1.328963846);(153.0909994,1.328991714);(163.0753502,1.41745954);(177.0909994,0.9556864888);(207.0835756,2.447109904);(209.0992248,1.612495515);(221.0992248,1.743618569);(235.0964768,0.9083197246);(249.0941389,0.9296100862);(265.089053,0.813291675);(291.1047022,0.8095954997);(293.1203514,1.238849721);(371.1489018,0.8653572417);(372.1567264,0.9054064826);(385.1829482,1.991236574);(386.1907728,0.9409681837);(400.206422,1.21951985);(401.1778623,1.779228174);(413.1778623,0.7954491782);(414.1856869,1.422157894);(416.2013361,0.9832690137);(428.1649518,0.7903331698);(429.1727764,3.756262606);(430.175569,1.18207496)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(30.01001472,0.8750831777);(65.03857442,0.9634926239);(107.0491377,0.9045437604);(121.0647869,1.701625162);(123.0440518,1.230562149);(135.0440518,2.984154873);(136.0518764,1.173106491);(137.059701,3.466768786);(138.0675256,1.144901329);(149.059701,2.264817233);(150.0675256,3.356823785);(151.0753502,4.14704954);(152.0831748,1.533250124);(153.0909994,1.744643537);(155.1066486,0.7880473115);(157.1222978,0.8778950967);(159.137947,0.8776565771);(163.0753502,1.63534924);(175.0753502,0.9499051619);(177.0546151,1.197214289);(177.0909994,2.040280601);(178.0624397,0.8319869437);(193.0495292,1.047200626);(235.0964768,1.0979506);(314.151249,1.220093876);(328.1668982,1.581525848);(341.1383385,0.9412487776);(342.1461631,1.72143114);(343.1539877,0.8123153505);(344.1618123,1.348891223);(357.1332526,2.546959652)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(30.01001472,0.8750831777);(65.03857442,0.9634926239);(107.0491377,0.9045437604);(121.0647869,1.701625162);(123.0440518,1.230562149);(135.0440518,2.984154873);(136.0518764,1.173106491);(137.059701,3.466768786);(138.0675256,1.144901329);(149.059701,2.264817233);(150.0675256,3.356823785);(151.0753502,4.14704954);(152.0831748,1.533250124);(153.0909994,1.744643537);(155.1066486,0.7880473115);(157.1222978,0.8778950967);(159.137947,0.8776565771);(163.0753502,1.63534924);(175.0753502,0.9499051619);(177.0546151,1.197214289);(177.0909994,2.040280601);(178.0624397,0.8319869437);(193.0495292,1.047200626);(235.0964768,1.0979506);(314.151249,1.220093876);(328.1668982,1.581525848);(341.1383385,0.9412487776);(342.1461631,1.72143114);(343.1539877,0.8123153505);(344.1618123,1.348891223);(357.1332526,2.546959652)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(77.04192,1.3);(79.05203,3.5);(91.05297,5.01);(94.04141,18.62);(95.04462,1.1);(103.05566,2.1);(106.03878,1.4);(107.04649,2.4);(108.05674,2.7);(115.05222,1.6);(117.07412,2.2);(119.05125,1.1);(121.05897,2.2);(122.0366,45.25);(123.04269,4.0);(131.0466,2.8);(135.04346,3.8);(136.05135,3.0);(137.05977,100.0);(138.06157,12.91);(141.07315,1.2);(145.06612,2.0);(146.07211,5.41);(147.07448,2.1);(149.0584,3.9);(151.07635,9.71);(160.08765,1.7);(162.05855,1.3);(173.05943,1.1);(182.07397,1.0);(191.08206,1.7);(202.07758,2.4);(203.08049,2.1);(205.06325,1.4);(216.09081,1.1);(219.07701,1.8);(220.08969,2.7);(231.08073,1.4);(245.09436,1.2);(247.07088,1.2)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(117.0663,1.33);(121.0598,1.44);(136.0464,1.66);(137.0586,100.0);(143.4343,1.34);(147.0823,1.4);(149.0625,4.03);(151.073,12.54);(165.0791,3.09);(173.0473,2.61);(177.0913,20.83);(189.0944,6.98);(193.0634,1.29);(201.053,3.31);(231.0738,1.1);(235.0993,3.67);(237.1066,2.78);(245.0871,1.47);(263.1223,1.96);(264.1267,1.77);(273.0958,1.54);(277.1134,1.7);(291.0854,1.42);(295.1271,4.96);(305.1168,11.11);(306.8599,1.31);(322.1073,1.95);(337.1483,3.42);(338.5272,1.02);(339.7364,1.48);(343.2207,1.88);(353.3791,1.62);(355.1535,3.59);(357.1113,1.67);(358.1162,1.41);(373.1994,3.41)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(102.4846,1.19);(104.1932,1.24);(130.1524,1.32);(131.0532,1.66);(137.0563,100.0);(143.6901,1.52);(144.5738,1.28);(147.9931,1.15);(149.0525,4.4);(151.0747,15.63);(153.0803,2.03);(164.6354,3.33);(175.0811,2.65);(177.0902,7.26);(184.8537,1.3);(189.0879,2.66);(217.075,2.11);(219.7508,1.29);(220.3892,2.0);(235.0869,2.5);(237.1207,15.45);(240.2177,1.44);(242.0694,3.13);(243.7707,1.04);(248.6109,1.24);(256.8087,1.11);(277.1179,2.83);(279.5664,1.23);(295.1374,9.28);(305.1148,35.25);(323.1269,15.93);(332.1003,1.01);(333.5634,3.21);(335.3767,1.44);(337.1481,11.05);(355.1509,43.87);(365.4027,1.03);(373.1576,21.21)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(121.06517,3.0);(122.0362,2.2);(137.05984,100.0);(138.06352,9.51);(139.06514,1.4);(146.07246,4.3);(147.0816,1.0);(149.06174,2.2);(151.07521,9.01);(152.08142,1.6);(162.06812,1.0);(165.05505,2.0);(177.09117,10.21);(178.09747,1.2);(189.09425,1.0);(191.10637,2.3);(219.10394,1.1);(235.11143,1.0);(245.09628,2.2);(246.10521,1.3);(262.10016,1.6);(273.10019,1.0);(274.09879,2.7);(275.10376,1.1);(290.0878,1.2);(291.1008,1.5);(305.11847,3.4);(306.12646,1.6)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(121.06369,2.5);(122.03344,1.9);(137.05896,100.0);(138.06178,9.1);(145.05809,1.1);(146.07507,2.0);(147.08139,1.1);(149.0589,3.0);(150.06337,1.1);(151.07515,10.5);(161.0603,1.3);(177.09113,7.9);(189.09192,1.6);(191.10857,1.8);(201.09088,1.8);(245.09399,1.9);(263.10425,1.6);(273.0928,1.7);(274.09766,2.3);(275.1073,1.2);(290.08737,1.1);(291.08984,1.2);(305.10739,2.2);(306.12219,2.3)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(66.04284,1.1);(79.05534,2.5);(91.05527,8.1);(93.07027,1.4);(94.04194,23.6);(95.05001,2.1);(107.04739,3.1);(115.05546,2.0);(117.07072,2.0);(118.0353,1.1);(119.05248,1.4);(121.06493,3.1);(122.03647,44.0);(123.03806,4.3);(127.05488,1.9);(128.06378,1.7);(131.04898,6.2);(134.03436,2.3);(135.0459,1.7);(137.05945,100.0);(138.06305,13.7);(139.05882,1.6);(145.06525,6.5);(146.07039,6.1);(149.06049,1.2);(151.07544,5.3);(157.06137,1.3);(158.07675,1.1);(161.05548,1.4);(162.06735,2.8);(176.08282,1.1);(202.0784,1.4);(203.08788,3.1);(219.08525,4.2);(231.08258,1.5);(232.08179,1.6);(244.0986,1.1);(247.07855,1.6)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(121.06113,2.9);(122.03619,2.5);(137.0598,100.0);(138.06369,9.01);(145.06184,1.1);(146.07448,2.4);(147.08073,2.2);(149.05861,2.9);(151.07452,14.01);(152.08351,4.5);(165.04988,1.8);(174.06558,1.2);(177.09081,9.71);(178.09494,1.7);(191.11061,1.3);(201.09351,1.3);(205.08867,1.0);(219.10576,1.2);(235.11049,1.7);(237.11224,8.41);(238.11491,1.7);(263.10577,1.8);(274.10046,1.1);(291.10043,1.6);(295.13312,1.7);(296.12497,1.1);(305.11786,19.52);(306.12292,5.41);(307.1232,1.0);(322.1188,1.2);(323.12503,7.61);(324.1319,2.1);(337.13834,3.8);(338.14273,1.5);(355.15323,20.62);(356.16275,3.8);(372.16489,1.5);(373.1636,43.14)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(121.06369,2.5);(122.03344,1.9);(137.05896,100.0);(138.06178,9.11);(145.05809,1.1);(146.07507,2.0);(147.08139,1.1);(149.0589,3.0);(150.06337,1.1);(151.07515,10.51);(152.08366,1.0);(161.0603,1.3);(177.09113,7.91);(189.09192,1.6);(191.10857,1.8);(201.09088,1.8);(245.09399,1.9);(263.10425,1.6);(273.0928,1.7);(274.09766,2.3);(275.1073,1.2);(277.11423,1.0);(290.08737,1.1);(291.08984,1.2);(305.10739,2.2);(306.12219,2.3)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(121.06113,2.9);(122.03619,2.5);(137.0598,100.0);(138.06369,9.0);(145.06184,1.1);(146.07448,2.4);(147.08073,2.2);(149.05861,2.9);(151.07452,14.0);(152.08351,4.5);(165.04988,1.8);(174.06558,1.2);(177.09081,9.7);(178.09494,1.7);(191.11061,1.3);(201.09351,1.3);(219.10576,1.2);(235.11049,1.7);(237.11224,8.4);(238.11491,1.7);(263.10577,1.8);(274.10046,1.1);(291.10043,1.6);(295.13312,1.7);(296.12497,1.1);(305.11786,19.5);(306.12292,5.4);(322.1188,1.2);(323.12503,7.6);(324.1319,2.1);(337.13834,3.8);(338.14273,1.5);(355.15323,20.6);(356.16275,3.8);(372.16489,1.5);(373.1636,43.1)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(77.04192,1.3);(79.05203,3.5);(91.05297,5.0);(94.04141,18.6);(95.04462,1.1);(103.05566,2.1);(106.03878,1.4);(107.04649,2.4);(108.05674,2.7);(115.05222,1.6);(117.07412,2.2);(119.05125,1.1);(121.05897,2.2);(122.0366,45.2);(123.04269,4.0);(131.0466,2.8);(135.04346,3.8);(136.05135,3.0);(137.05977,100.0);(138.06157,12.9);(141.07315,1.2);(145.06612,2.0);(146.07211,5.4);(147.07448,2.1);(149.0584,3.9);(151.07635,9.7);(160.08765,1.7);(162.05855,1.3);(173.05943,1.1);(191.08206,1.7);(202.07758,2.4);(203.08049,2.1);(205.06325,1.4);(216.09081,1.1);(219.07701,1.8);(220.08969,2.7);(231.08073,1.4);(245.09436,1.2);(247.07088,1.2)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(66.04638,1.4);(77.04038,1.0);(79.05357,2.8);(91.05225,4.4);(94.04125,17.92);(95.04854,1.9);(103.05281,2.1);(104.05871,1.0);(107.05196,2.8);(108.05759,1.6);(115.05283,1.3);(117.07247,1.2);(119.05025,1.9);(121.06477,1.9);(122.03693,46.75);(123.04316,2.6);(128.06039,1.6);(129.07039,1.0);(131.0506,4.2);(136.04961,1.0);(137.05978,100.0);(138.06416,6.71);(145.06535,4.5);(146.07401,4.6);(147.07408,2.9);(151.07532,7.71);(161.06046,1.0);(162.06911,1.1);(190.07706,1.3);(191.08086,2.5);(202.07896,3.5);(215.08826,1.8);(219.07851,1.9);(231.07445,1.2);(245.08801,1.0);(247.07375,2.5)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(66.04284,1.1);(79.05534,2.5);(91.05527,8.11);(93.07027,1.4);(94.04194,23.62);(95.05001,2.1);(107.04739,3.1);(115.05546,2.0);(117.07072,2.0);(118.0353,1.1);(119.05248,1.4);(121.06493,3.1);(122.03647,44.04);(123.03806,4.3);(127.05488,1.9);(128.06378,1.7);(131.04898,6.21);(134.03436,2.3);(135.0459,1.7);(137.05945,100.0);(138.06305,13.71);(139.05882,1.6);(145.06525,6.51);(146.07039,6.11);(149.06049,1.2);(151.07544,5.31);(157.06137,1.3);(158.07675,1.1);(160.0854,1.0);(161.05548,1.4);(162.06735,2.8);(176.08282,1.1);(191.10661,1.0);(202.0784,1.4);(203.08788,3.1);(219.08525,4.2);(220.09042,1.0);(221.09372,1.0);(231.08258,1.5);(232.08179,1.6);(244.0986,1.1);(247.07855,1.6);(258.07458,1.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(121.06774,2.0);(122.03502,3.1);(137.05956,100.0);(138.0638,8.2);(146.07283,1.7);(149.06306,3.0);(151.07521,11.0);(152.0806,1.9);(165.05661,1.9);(177.09039,12.1);(178.09457,1.8);(189.09282,1.1);(201.08635,1.2);(219.09789,3.0);(237.11214,12.8);(238.11467,2.0);(262.09869,2.0);(273.09442,1.5);(274.10236,1.5);(277.1218,2.8);(290.09927,1.8);(291.10107,1.9);(295.13095,4.4);(305.11743,21.4);(306.12357,2.7);(323.12906,6.6);(337.14383,7.1);(338.14505,1.1);(355.15344,20.2);(356.15118,3.3);(372.15805,3.7);(373.16321,39.1)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(121.06517,3.0);(122.0362,2.2);(137.05984,100.0);(138.06352,9.5);(139.06514,1.4);(146.07246,4.3);(149.06174,2.2);(151.07521,9.0);(152.08142,1.6);(165.05505,2.0);(177.09117,10.2);(178.09747,1.2);(191.10637,2.3);(219.10394,1.1);(245.09628,2.2);(246.10521,1.3);(262.10016,1.6);(274.09879,2.7);(275.10376,1.1);(290.0878,1.2);(291.1008,1.5);(305.11847,3.4);(306.12646,1.6)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(107.0433,2.27);(115.0549,2.66);(117.0674,1.07);(121.059,5.01);(122.034,13.8);(133.7395,1.71);(135.9149,1.04);(137.0595,100.0);(137.7867,1.46);(138.6643,1.02);(145.0666,2.61);(146.0668,1.7);(147.0388,1.56);(149.0535,1.73);(151.0697,12.29);(161.0565,3.32);(165.0528,1.49);(168.9523,1.66);(177.0909,8.07);(189.0835,2.81);(191.9665,1.28);(203.0615,1.31);(205.0764,1.14);(218.0938,1.61);(220.0785,1.54);(231.068,4.15);(232.4175,1.29);(245.0897,2.0);(246.1074,1.37);(247.0662,2.86);(258.0576,1.17);(261.087,2.74);(263.7351,1.03);(275.0589,1.45);(277.1168,1.25);(281.9866,2.07);(287.0895,2.76);(291.0935,1.23);(325.0713,2.33);(336.8785,1.74);(340.5979,1.06);(343.0609,1.84);(357.0974,1.61)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(121.06774,2.0);(122.03502,3.1);(137.05956,100.0);(138.0638,8.21);(146.07283,1.7);(149.06306,3.0);(151.07521,11.01);(152.0806,1.9);(165.05661,1.9);(177.09039,12.11);(178.09457,1.8);(189.09282,1.1);(201.08635,1.2);(219.09789,3.0);(235.10893,1.0);(237.11214,12.81);(238.11467,2.0);(246.0999,1.0);(262.09869,2.0);(273.09442,1.5);(274.10236,1.5);(277.1218,2.8);(290.09927,1.8);(291.10107,1.9);(292.10672,1.0);(295.13095,4.4);(305.11743,21.42);(306.12357,2.7);(323.12906,6.61);(324.12689,1.0);(337.14383,7.11);(338.14505,1.1);(355.15344,20.22);(356.15118,3.3);(372.15805,3.7);(373.16321,39.14)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(121.06463,3.0);(122.03523,2.6);(137.05936,100.0);(138.06322,11.3);(145.06316,1.4);(146.07278,2.6);(147.08289,1.2);(149.05795,2.6);(151.07588,9.5);(152.078,1.3);(177.08983,9.3);(178.09225,1.3);(189.09525,1.5);(191.10873,2.0);(201.09244,1.2);(219.10172,1.3);(245.09561,1.9);(262.09805,1.7);(263.1102,1.5);(273.09085,1.2);(274.09839,2.7);(275.10486,1.2);(277.1217,1.3);(290.08817,1.5);(291.09991,1.9);(305.11514,3.6);(306.12015,1.1);(322.11853,1.3)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(66.04638,1.4);(79.05357,2.8);(91.05225,4.4);(94.04125,17.9);(95.04854,1.9);(103.05281,2.1);(107.05196,2.8);(108.05759,1.6);(115.05283,1.3);(117.07247,1.2);(119.05025,1.9);(121.06477,1.9);(122.03693,46.7);(123.04316,2.6);(128.06039,1.6);(131.0506,4.2);(137.05978,100.0);(138.06416,6.7);(145.06535,4.5);(146.07401,4.6);(147.07408,2.9);(151.07532,7.7);(162.06911,1.1);(190.07706,1.3);(191.08086,2.5);(202.07896,3.5);(215.08826,1.8);(219.07851,1.9);(231.07445,1.2);(247.07375,2.5)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(121.06463,3.0);(122.03523,2.6);(137.05936,100.0);(138.06322,11.31);(145.06316,1.4);(146.07278,2.6);(147.08289,1.2);(149.05795,2.6);(151.07588,9.51);(152.078,1.3);(160.09021,1.0);(162.06329,1.0);(177.08983,9.31);(178.09225,1.3);(179.06645,1.0);(189.09525,1.5);(191.10873,2.0);(201.09244,1.2);(219.10172,1.3);(245.09561,1.9);(262.09805,1.7);(263.1102,1.5);(273.09085,1.2);(274.09839,2.7);(275.10486,1.2);(277.1217,1.3);(290.08817,1.5);(291.09991,1.9);(305.11514,3.6);(306.12015,1.1);(322.11853,1.3)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(125.0602545,0.6883333316);(137.0602545,4.565750159);(139.0759046,1.23199418);(149.0602545,0.68081101);(151.0759046,0.5080410085);(153.0915547,0.6763191635);(163.0759046,1.753388659);(165.0915547,0.6296172913);(177.0915547,5.094544862);(179.1072047,0.5336287487);(181.1228548,0.7509853267);(219.0657338,0.3717103102);(221.0813839,1.378781418);(231.0657338,0.5069484708);(233.0813839,0.7057637075);(235.097034,4.190875545);(237.112684,0.4491477913);(247.097034,0.8366840905);(249.112684,2.829543581);(311.1283341,1.710241305);(313.1439842,4.673041838);(325.1439842,1.355088203);(327.1596342,3.620811474);(329.1752843,2.176247082);(341.1388988,1.79285239);(341.1388988,3.068042256);(343.1545488,2.643227682);(355.1545488,1.462219054);(355.1545488,1.411045291);(357.1338134,0.9977207284);(373.1651135,46.70659404)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(107.0496898,1.293902293);(137.0602545,12.03061556);(139.0759046,1.360616075);(149.0602545,2.683299031);(151.0759046,1.901368645);(153.0915547,1.815256687);(163.0759046,1.938038368);(165.0915547,1.256074533);(173.0602545,1.559787638);(177.0915547,9.826635734);(179.1072047,2.370507445);(187.0759046,1.363521513);(217.0500838,1.394190731);(221.0813839,2.335927773);(231.0657338,1.93195133);(233.0813839,1.544052683);(235.097034,5.400698265);(247.097034,1.469822097);(249.112684,4.42688691);(281.1177694,1.277861155);(311.1283341,2.209460258);(313.1439842,3.863676721);(315.1232487,1.236087669);(325.1439842,3.874953529);(327.1596342,3.326148043);(329.1752843,4.481010552);(341.1388988,3.669655098);(343.1545488,4.133226102);(355.1545488,2.251536585);(357.1338134,1.310964232);(373.1651135,10.46226674)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(41.03912516,1.179594908);(51.0234751,4.185529959);(77.03912516,5.494520534);(91.05477522,1.259799756);(105.0340398,1.223476771);(107.0496898,4.01350227);(119.0496898,2.097783234);(121.0653399,1.164258523);(123.0446045,2.134088031);(133.0653399,5.309619739);(137.0602545,9.78168105);(139.0759046,1.47554017);(147.08099,2.189634697);(149.0602545,5.358917083);(151.0759046,5.244958095);(153.0915547,1.832340661);(161.0602545,2.41034805);(163.0759046,9.049079197);(165.0915547,4.388296404);(173.0602545,3.055480227);(175.0395191,3.122438222);(177.0915547,5.654801187);(187.0759046,2.884809133);(199.0759046,1.278600421);(213.0915547,1.695714053);(279.1021193,2.10823164);(285.112684,1.34209102);(295.097034,2.897864843);(343.1545488,2.981663667);(355.1545488,1.517710238);(357.1338134,1.667626217)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(29.00273965,0.3198263017);(31.01838972,0.2554689489);(55.01838972,0.2533539806);(97.0289544,0.1778393761);(111.0446045,0.1778393761);(123.0446045,0.1771356096);(137.0602545,0.4929369534);(151.0759046,1.098026538);(177.0915547,0.9464151623);(193.0500838,0.3500323126);(193.0864693,0.8875845384);(195.0657338,0.2368270931);(195.1021193,0.5833242235);(207.0657338,0.1634743768);(209.0813839,0.2622182996);(219.0657338,0.462279224);(233.0813839,0.1770724576);(235.097034,1.73892286);(311.1283341,0.3516304299);(323.1283341,0.4240825465);(325.1075986,0.1578674929);(325.1439842,0.4667175661);(327.1596342,5.132397932);(339.1232487,0.1853123651);(339.1232487,1.152172984);(341.1388988,1.263230068);(345.1338134,0.6161231764);(353.1388988,0.6609034382);(353.1388988,0.345176383);(355.1181633,2.675609764);(371.1494635,77.80819822)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(121.0289544,2.510564788);(135.0446045,2.090028395);(137.0602545,3.804551897);(149.0602545,0.9374717567);(151.0759046,2.932328656);(175.0759046,0.7569419817);(177.0551691,0.8445939022);(177.0915547,1.058908599);(179.1072047,1.271985679);(191.1072047,1.169104408);(219.0657338,4.057454151);(233.0813839,0.7694285685);(235.097034,4.333179729);(297.1490695,0.9105779658);(309.112684,1.046226579);(311.1283341,4.771110018);(313.1075986,2.439068377);(315.1232487,1.602905738);(323.1283341,0.9016368198);(325.1075986,0.7209997199);(325.1075986,3.155351779);(325.1439842,3.454749296);(327.1596342,15.11842703);(329.1388988,0.8427355689);(339.0868632,0.8261312157);(339.1232487,3.106405437);(341.1388988,2.939417981);(345.1338134,0.6627748125);(353.1388988,2.055784689);(355.1181633,11.36176882);(371.1494635,17.54738565)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00273965,2.139216825);(121.0289544,2.604067846);(149.0602545,2.04075045);(161.0602545,2.281885693);(163.0759046,2.68265318);(177.0551691,4.048308834);(179.0708192,1.912633796);(203.0708192,3.014647927);(205.0864693,2.054195306);(217.0500838,2.194629303);(219.0657338,5.185579985);(269.1177694,5.823251957);(271.1334195,2.005095856);(283.097034,2.045721432);(285.112684,2.905322043);(293.0813839,3.572625225);(295.097034,2.719799335);(299.0919486,2.918265279);(309.112684,5.825443616);(311.0919486,1.939606905);(311.1283341,4.410227458);(313.1075986,1.920625229);(323.0919486,2.332603385);(323.1283341,2.027344403);(325.1075986,4.920960382);(325.1075986,11.63001076);(339.0868632,2.308307003);(339.1232487,2.933474286);(341.1388988,3.004223355);(353.1388988,1.867900821);(355.1181633,2.730622128)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(137.05971,18.62);(137.05971,18.62);(137.05971,18.62);(137.05971,18.62);(137.05971,18.62);(137.05971,18.62);(137.05971,18.62);(137.05971,18.62);(137.05971,18.62);(139.07536,4.09);(139.07536,4.09);(139.07536,4.09);(139.07536,4.09);(139.07536,4.09);(139.07536,4.09);(139.07536,4.09);(151.07536,10.42);(151.07536,10.42);(151.07536,10.42);(151.07536,10.42);(151.07536,10.42);(151.07536,10.42);(235.09649,7.12);(235.09649,7.12);(235.09649,7.12);(235.09649,7.12);(235.09649,7.12);(235.09649,7.12);(235.09649,7.12);(235.09649,7.12);(237.11214,4.04);(237.11214,4.04);(237.11214,4.04);(249.11214,9.53);(249.11214,9.53);(249.11214,9.53);(249.11214,9.53);(315.15909,3.99);(341.13835,12.15);(341.13835,12.15);(341.13835,12.15);(341.13835,12.15);(341.13835,12.15);(341.13835,12.15);(341.13835,12.15);(341.13835,12.15);(341.13835,12.15);(341.13835,12.15);(341.13835,12.15);(341.13835,12.15);(341.13835,12.15);(355.154,8.46);(355.154,8.46);(355.154,8.46);(373.16456,100.0);(373.16456,100.0);(373.16456,100.0);(373.16456,100.0);(373.16456,100.0);(373.16456,100.0);(373.16456,100.0);(373.16456,100.0);(373.16456,100.0);(373.16456,100.0);(373.16456,100.0);(373.16456,100.0);(373.16456,100.0);(373.16456,100.0);(373.16456,100.0);(373.16456,100.0);(373.16456,100.0);(373.16456,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(51.02293,5.05);(79.01784,6.73);(81.03349,9.23);(81.03349,9.23);(83.04914,6.97);(83.04914,6.97);(93.03349,4.9);(93.03349,4.9);(105.03349,22.85);(105.03349,22.85);(107.04914,23.92);(107.04914,23.92);(109.06479,48.23);(109.06479,48.23);(109.06479,48.23);(121.06479,5.62);(121.06479,5.62);(123.04406,5.53);(123.04406,5.53);(123.04406,5.53);(123.04406,5.53);(125.05971,4.49);(135.04406,8.89);(135.04406,8.89);(135.04406,8.89);(135.04406,8.89);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(139.07536,9.61);(139.07536,9.61);(139.07536,9.61);(139.07536,9.61);(139.07536,9.61);(139.07536,9.61);(139.07536,9.61);(151.07536,17.54);(151.07536,17.54);(151.07536,17.54);(151.07536,17.54);(151.07536,17.54);(151.07536,17.54);(153.09101,6.79);(153.09101,6.79);(153.09101,6.79);(153.09101,6.79);(153.09101,6.79);(153.09101,6.79);(203.07027,4.48);(205.08592,3.39);(205.08592,3.39);(233.08084,4.43);(233.08084,4.43);(233.08084,4.43);(233.08084,4.43);(235.09649,8.25);(235.09649,8.25);(235.09649,8.25);(235.09649,8.25);(235.09649,8.25);(235.09649,8.25);(235.09649,8.25);(235.09649,8.25);(237.11214,4.33);(237.11214,4.33);(237.11214,4.33);(327.15909,5.25);(329.17474,8.78);(341.13835,22.95);(341.13835,22.95);(341.13835,22.95);(341.13835,22.95);(341.13835,22.95);(341.13835,22.95);(341.13835,22.95);(341.13835,22.95);(341.13835,22.95);(341.13835,22.95);(341.13835,22.95);(341.13835,22.95);(341.13835,22.95);(345.16965,21.73);(345.16965,21.73);(345.16965,21.73);(345.16965,21.73);(355.154,8.36);(355.154,8.36);(355.154,8.36);(373.16456,20.64);(373.16456,20.64);(373.16456,20.64);(373.16456,20.64);(373.16456,20.64);(373.16456,20.64);(373.16456,20.64);(373.16456,20.64);(373.16456,20.64);(373.16456,20.64);(373.16456,20.64);(373.16456,20.64);(373.16456,20.64);(373.16456,20.64);(373.16456,20.64);(373.16456,20.64);(373.16456,20.64);(373.16456,20.64)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(65.03858,46.83);(67.05423,27.12);(105.03349,27.72);(105.03349,27.72);(107.04914,74.24);(107.04914,74.24);(109.06479,34.48);(109.06479,34.48);(109.06479,34.48);(135.04406,19.75);(135.04406,19.75);(135.04406,19.75);(135.04406,19.75);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(151.07536,92.04);(151.07536,92.04);(151.07536,92.04);(151.07536,92.04);(151.07536,92.04);(151.07536,92.04);(177.09101,25.61);(177.09101,25.61);(177.09101,25.61);(177.09101,25.61);(179.10666,26.45);(179.10666,26.45);(179.10666,26.45);(179.10666,26.45);(179.10666,26.45);(179.10666,26.45);(209.08084,17.94);(211.09649,22.21);(235.09649,21.19);(235.09649,21.19);(235.09649,21.19);(235.09649,21.19);(235.09649,21.19);(235.09649,21.19);(235.09649,21.19);(235.09649,21.19);(271.09649,19.24);(271.09649,19.24);(271.09649,19.24);(271.09649,19.24);(271.09649,19.24);(271.09649,19.24);(273.11214,23.76);(273.11214,23.76);(273.11214,23.76);(273.11214,23.76);(273.11214,23.76);(273.11214,23.76);(275.12779,20.85);(275.12779,20.85);(275.12779,20.85);(285.11214,34.82);(285.11214,34.82);(285.11214,34.82);(285.11214,34.82);(285.11214,34.82);(287.12779,19.69);(287.12779,19.69);(287.12779,19.69);(287.12779,19.69);(287.12779,19.69);(287.12779,19.69);(287.12779,19.69);(301.14344,21.98);(317.13835,21.92);(317.13835,21.92);(317.13835,21.92);(325.14344,22.47);(327.1227,19.65);(327.1227,19.65);(327.15909,49.25);(329.13835,20.38);(329.13835,20.38);(329.13835,20.38);(329.17474,19.48);(341.13835,27.07);(341.13835,27.07);(341.13835,27.07);(341.13835,27.07);(341.13835,27.07);(341.13835,27.07);(341.13835,27.07);(341.13835,27.07);(341.13835,27.07);(341.13835,27.07);(341.13835,27.07);(341.13835,27.07);(341.13835,27.07);(343.154,29.4);(343.154,29.4);(343.154,29.4);(343.154,29.4);(343.154,29.4);(345.16965,23.79);(345.16965,23.79);(345.16965,23.79);(345.16965,23.79);(371.14891,82.12);(371.14891,82.12);(371.14891,82.12);(371.14891,82.12);(371.14891,82.12);(371.14891,82.12);(373.16456,17.89);(373.16456,17.89);(373.16456,17.89);(373.16456,17.89);(373.16456,17.89);(373.16456,17.89);(373.16456,17.89);(373.16456,17.89);(373.16456,17.89);(373.16456,17.89);(373.16456,17.89);(373.16456,17.89);(373.16456,17.89);(373.16456,17.89);(373.16456,17.89);(373.16456,17.89);(373.16456,17.89);(373.16456,17.89)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(339.1238,6.38);(339.1238,6.38);(339.1238,6.38);(339.1238,6.38);(339.1238,6.38);(343.1551,3.3);(343.1551,3.3);(343.1551,3.3);(343.1551,3.3);(343.1551,3.3);(355.11871,5.54);(355.11871,5.54);(355.11871,5.54);(355.11871,5.54);(355.11871,5.54);(355.11871,5.54);(355.11871,5.54);(355.11871,5.54);(355.11871,5.54);(355.11871,5.54);(355.11871,5.54);(355.11871,5.54);(355.11871,5.54);(355.11871,5.54);(355.11871,5.54);(355.11871,5.54);(355.11871,5.54);(355.11871,5.54);(355.11871,5.54);(371.15001,100.0);(371.15001,100.0);(371.15001,100.0);(371.15001,100.0);(371.15001,100.0);(371.15001,100.0);(371.15001,100.0);(371.15001,100.0);(371.15001,100.0);(371.15001,100.0);(371.15001,100.0);(371.15001,100.0);(371.15001,100.0);(371.15001,100.0);(371.15001,100.0);(371.15001,100.0);(371.15001,100.0);(371.15001,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(44.9982,8.49);(105.03459,6.58);(107.01385,16.83);(121.0295,15.08);(123.04515,7.56);(123.04515,7.56);(123.04515,7.56);(123.04515,7.56);(135.04515,12.14);(135.04515,12.14);(135.04515,12.14);(137.0608,12.92);(137.0608,12.92);(137.0608,12.92);(137.0608,12.92);(137.0608,12.92);(149.0608,8.39);(149.0608,8.39);(149.0608,8.39);(165.0921,7.8);(205.05063,16.94);(205.05063,16.94);(219.06628,21.6);(219.06628,21.6);(219.06628,21.6);(219.06628,21.6);(219.06628,21.6);(221.08193,8.27);(221.08193,8.27);(221.08193,8.27);(221.08193,8.27);(235.09758,6.82);(235.09758,6.82);(235.09758,6.82);(235.09758,6.82);(235.09758,6.82);(297.11323,6.21);(297.11323,6.21);(297.11323,6.21);(297.11323,6.21);(309.11323,11.48);(311.12888,22.14);(311.12888,22.14);(311.12888,22.14);(311.12888,22.14);(313.10815,9.37);(313.10815,9.37);(313.10815,9.37);(313.10815,9.37);(313.10815,9.37);(313.10815,9.37);(313.10815,9.37);(313.14453,44.55);(313.14453,44.55);(313.14453,44.55);(323.0925,9.21);(323.0925,9.21);(325.10815,10.2);(325.10815,10.2);(325.10815,10.2);(325.10815,10.2);(325.14453,8.48);(327.1238,7.83);(327.1238,7.83);(327.1238,7.83);(327.1238,7.83);(327.1238,7.83);(327.16018,16.23);(327.16018,16.23);(337.10815,7.68);(337.10815,7.68);(339.08741,23.23);(339.08741,23.23);(339.08741,23.23);(339.1238,19.96);(339.1238,19.96);(339.1238,19.96);(339.1238,19.96);(339.1238,19.96);(343.1551,17.18);(343.1551,17.18);(343.1551,17.18);(343.1551,17.18);(343.1551,17.18);(353.13945,19.55);(353.13945,19.55);(353.13945,19.55);(353.13945,19.55);(355.11871,90.31);(355.11871,90.31);(355.11871,90.31);(355.11871,90.31);(355.11871,90.31);(355.11871,90.31);(355.11871,90.31);(355.11871,90.31);(355.11871,90.31);(355.11871,90.31);(355.11871,90.31);(355.11871,90.31);(355.11871,90.31);(355.11871,90.31);(355.11871,90.31);(355.11871,90.31);(355.11871,90.31);(355.11871,90.31);(355.11871,90.31);(371.15001,100.0);(371.15001,100.0);(371.15001,100.0);(371.15001,100.0);(371.15001,100.0);(371.15001,100.0);(371.15001,100.0);(371.15001,100.0);(371.15001,100.0);(371.15001,100.0);(371.15001,100.0);(371.15001,100.0);(371.15001,100.0);(371.15001,100.0);(371.15001,100.0);(371.15001,100.0);(371.15001,100.0);(371.15001,100.0)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(69.03459,30.7);(83.01385,44.45);(93.03459,100.0);(93.03459,100.0);(95.05024,54.51);(107.01385,62.29);(109.0295,25.0);(121.0295,76.76);(123.04515,30.23);(123.04515,30.23);(123.04515,30.23);(123.04515,30.23);(127.07645,32.44);(133.0295,39.99);(135.04515,89.76);(135.04515,89.76);(135.04515,89.76);(149.0608,89.35);(149.0608,89.35);(149.0608,89.35);(179.07137,25.46);(193.08702,21.13);(193.08702,21.13);(219.06628,41.74);(219.06628,41.74);(219.06628,41.74);(219.06628,41.74);(219.06628,41.74);(221.08193,32.36);(221.08193,32.36);(221.08193,32.36);(221.08193,32.36);(241.05063,60.29);(241.05063,60.29);(243.06628,68.08);(245.08193,52.42);(245.08193,52.42);(245.08193,52.42);(247.09758,54.16);(247.09758,54.16);(267.06628,28.58);(271.09758,24.98);(271.09758,24.98);(271.09758,24.98);(271.09758,24.98);(273.11323,25.27);(273.11323,25.27);(273.11323,25.27);(281.08193,43.78);(281.08193,43.78);(283.09758,20.26);(283.09758,20.26);(311.0925,31.52);(311.0925,31.52);(311.0925,31.52);(311.0925,31.52);(311.0925,31.52);(315.1238,21.56);(315.1238,21.56);(315.1238,21.56);(315.1238,21.56);(315.1238,21.56);(315.1238,21.56);(315.1238,21.56);(315.1238,21.56);(325.10815,25.87);(325.10815,25.87);(325.10815,25.87);(325.10815,25.87);(339.08741,47.25);(339.08741,47.25);(339.08741,47.25);(355.11871,36.39);(355.11871,36.39);(355.11871,36.39);(355.11871,36.39);(355.11871,36.39);(355.11871,36.39);(355.11871,36.39);(355.11871,36.39);(355.11871,36.39);(355.11871,36.39);(355.11871,36.39);(355.11871,36.39);(355.11871,36.39);(355.11871,36.39);(355.11871,36.39);(355.11871,36.39);(355.11871,36.39);(355.11871,36.39);(355.11871,36.39)

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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