PhytoHub: Showing entry for Vanillin

Vanillin

Identification

PhytoHub ID

PHUB000645

Name

Vanillin

Systematic Name

4-hydroxy-3-methoxybenzaldehyde

Synonyms

3-Methoxy-4-hydroxybenzaldehyde
4-Hydroxy-3-methoxy-benzoic aldehyde
4-Hydroxy-3-methoxybenzaldehyde
Methylprotocatechuic aldehyde
p-Vanillin
Vanillic aldehyde

CAS Number

121-33-5

Average Mass

152.149

Monoisotopic Mass

152.047344118

Chemical Formula

C₈H₈O₃

IUPAC Name

4-hydroxy-3-methoxybenzaldehyde

InChI Key

MWOOGOJBHIARFG-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3

SMILES

COC1=CC(C=O)=CC=C1O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 5.05e+00 g/l
LogS (ALOGPS): -1.48
LogP (ALOGPS): 1.31
Hydrogen Acceptors: 3
Hydrogen Donors: 1
Rotatable Bond Count: 2
Polar Surface Area: 46.53
Refractivity: 41.0861
Polarizability: 14.869597454405493
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -4.895506955382694
pKa (strongest acidic): 7.807246236597697
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Phenolic acids
Sub-class: Hydroxybenzoic acids

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", "Benzoyl derivatives", "Hydrocarbon derivatives", "Hydroxybenzaldehydes", "Methoxybenzenes", "Organic oxides", "Phenoxy compounds"]
External Descriptor Annotations: ["a small molecule", "benzaldehydes", "monomethoxybenzene", "phenols"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "Aldehyde", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Aryl-aldehyde", "Benzaldehyde", "Benzoyl", "Ether", "Hydrocarbon derivative", "Hydroxybenzaldehyde", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "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	(52.0,1.19);(53.0,2.31);(55.0,1.15);(65.0,2.73);(67.0,1.41);(77.0,1.94);(80.0,1.2);(81.0,11.52);(93.0,1.06);(95.0,1.06);(108.0,3.65);(109.0,11.87);(123.0,10.23);(124.0,1.49);(137.0,4.63);(151.0,77.21);(152.0,99.99);(153.0,10.1);(154.0,1.08)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,4.89);(17.0,1.17);(26.0,2.78);(27.0,7.29);(29.0,9.75);(31.0,2.11);(37.0,3.02);(38.0,5.41);(39.0,11.02);(41.0,3.09);(42.0,1.83);(43.0,1.16);(45.0,1.26);(49.0,2.09);(50.0,9.69);(51.0,16.86);(52.0,18.47);(53.0,16.77);(54.0,2.29);(55.0,4.62);(61.0,2.57);(62.0,5.51);(63.0,9.26);(64.0,2.84);(65.0,9.9);(66.0,2.19);(67.0,3.54);(69.0,1.96);(75.0,1.04);(77.0,6.05);(78.0,1.33);(79.0,8.16);(80.0,5.85);(81.0,37.44);(82.0,2.43);(91.0,2.09);(92.0,2.22);(93.0,2.45);(95.0,3.21);(107.0,1.22);(108.0,8.13);(109.0,22.03);(110.0,1.99);(119.0,1.12);(121.0,1.48);(123.0,12.48);(124.0,2.28);(136.0,2.48);(137.0,6.87);(151.0,99.99);(152.0,99.16);(153.0,8.02)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,11.57);(26.0,3.45);(27.0,11.95);(29.0,19.6);(31.0,2.39);(37.0,3.51);(38.0,6.53);(39.0,13.32);(41.0,4.32);(49.0,2.2);(50.0,12.44);(51.0,21.29);(52.0,21.41);(53.0,14.26);(54.0,1.7);(55.0,5.91);(61.0,2.73);(62.0,6.02);(63.0,10.23);(64.0,2.49);(65.0,11.25);(66.0,2.11);(67.0,3.88);(74.0,1.55);(75.0,1.2);(77.0,5.79);(79.0,7.52);(80.0,5.83);(81.0,39.21);(82.0,2.2);(91.0,1.49);(92.0,2.02);(93.0,2.36);(95.0,2.97);(108.0,7.96);(109.0,23.2);(110.0,1.63);(121.0,1.03);(123.0,12.89);(124.0,2.19);(136.0,1.93);(137.0,6.41);(151.0,87.18);(152.0,99.99);(153.0,9.73);(154.0,1.0)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,2.502503);(86.0,0.2002);(87.0,0.3003);(88.0,1.101101);(89.0,17.717718);(90.0,6.106106);(91.0,12.112112);(92.0,4.504505);(93.0,5.205205);(94.0,2.602603);(95.0,3.303303);(96.0,1.901902);(97.0,1.001001);(98.0,1.001001);(99.0,2.302302);(100.0,0.2002);(101.0,0.2002);(102.0,1.201201);(103.0,1.301301);(104.0,2.202202);(105.0,4.204204);(106.0,3.503504);(107.0,7.707708);(108.0,1.801802);(109.0,5.505506);(110.0,1.101101);(111.0,1.401401);(112.0,1.101101);(113.0,0.1001);(116.0,0.700701);(117.0,1.901902);(118.0,1.901902);(119.0,5.605606);(120.0,3.703704);(121.0,13.213213);(122.0,3.903904);(123.0,3.303303);(124.0,0.500501);(125.0,0.4004);(127.0,0.1001);(129.0,0.1001);(130.0,0.1001);(131.0,0.3003);(132.0,0.900901);(133.0,1.301301);(134.0,2.502503);(135.0,13.113113);(136.0,2.702703);(137.0,15.015015);(138.0,2.402402);(139.0,1.801802);(140.0,0.1001);(146.0,0.800801);(147.0,1.301301);(148.0,3.103103);(149.0,5.305305);(150.0,4.204204);(151.0,3.303303);(152.0,0.900901);(153.0,5.705706);(154.0,0.700701);(155.0,0.2002);(160.0,0.500501);(161.0,9.90991);(162.0,4.004004);(163.0,1.701702);(164.0,1.301301);(165.0,19.419419);(166.0,5.105105);(167.0,2.302302);(168.0,0.2002);(174.0,0.500501);(175.0,0.500501);(176.0,13.913914);(177.0,2.502503);(178.0,2.102102);(179.0,3.503504);(180.0,10.11011);(181.0,18.718719);(182.0,2.702703);(183.0,0.600601);(190.0,0.700701);(191.0,21.421421);(192.0,13.113113);(193.0,4.204204);(194.0,0.700701);(195.0,4.904905);(196.0,28.628629);(197.0,4.804805);(198.0,1.401401);(204.0,0.2002);(205.0,0.3003);(206.0,7.907908);(207.0,2.902903);(208.0,1.401401);(209.0,0.2002);(211.0,0.2002);(212.0,0.2002);(213.0,0.1001);(221.0,1.601602);(222.0,3.003003);(223.0,100.0);(224.0,16.616617);(225.0,4.304304);(226.0,0.600601);(227.0,0.1001);(229.0,0.1001);(231.0,0.1001);(237.0,0.1001);(238.0,24.924925);(239.0,4.704705);(240.0,1.201201);(241.0,0.2002);(243.0,0.1001);(252.0,0.2002);(253.0,41.041041);(254.0,7.107107);(255.0,2.202202);(256.0,0.3003);(258.0,0.1001);(268.0,0.1001);(281.0,0.1001);(297.0,0.1001);(303.0,0.1001);(314.0,0.1001);(316.0,0.1001);(323.0,0.1001);(329.0,0.1001);(354.0,0.1001);(359.0,0.1001);(372.0,0.1001);(389.0,0.1001);(402.0,0.1001);(437.0,0.1001);(439.0,0.1001);(479.0,0.1001)
GC-MS	EI-B	positive	Not Available	View Spectrum	(52.0,1.19);(53.0,2.31);(55.0,1.15);(65.0,2.73);(67.0,1.41);(77.0,1.94);(80.0,1.2);(81.0,11.52);(93.0,1.06);(95.0,1.06);(108.0,3.65);(109.0,11.87);(123.0,10.23);(124.0,1.49);(137.0,4.63);(151.0,77.21);(152.0,99.99);(153.0,10.1);(154.0,1.08)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,4.89);(17.0,1.17);(26.0,2.78);(27.0,7.29);(29.0,9.75);(31.0,2.11);(37.0,3.02);(38.0,5.41);(39.0,11.02);(41.0,3.09);(42.0,1.83);(43.0,1.16);(45.0,1.26);(49.0,2.09);(50.0,9.69);(51.0,16.86);(52.0,18.47);(53.0,16.77);(54.0,2.29);(55.0,4.62);(61.0,2.57);(62.0,5.51);(63.0,9.26);(64.0,2.84);(65.0,9.9);(66.0,2.19);(67.0,3.54);(69.0,1.96);(75.0,1.04);(77.0,6.05);(78.0,1.33);(79.0,8.16);(80.0,5.85);(81.0,37.44);(82.0,2.43);(91.0,2.09);(92.0,2.22);(93.0,2.45);(95.0,3.21);(107.0,1.22);(108.0,8.13);(109.0,22.03);(110.0,1.99);(119.0,1.12);(121.0,1.48);(123.0,12.48);(124.0,2.28);(136.0,2.48);(137.0,6.87);(151.0,99.99);(152.0,99.16);(153.0,8.02)
GC-MS	EI-B	positive	Not Available	View Spectrum	(15.0,11.57);(26.0,3.45);(27.0,11.95);(29.0,19.6);(31.0,2.39);(37.0,3.51);(38.0,6.53);(39.0,13.32);(41.0,4.32);(49.0,2.2);(50.0,12.44);(51.0,21.29);(52.0,21.41);(53.0,14.26);(54.0,1.7);(55.0,5.91);(61.0,2.73);(62.0,6.02);(63.0,10.23);(64.0,2.49);(65.0,11.25);(66.0,2.11);(67.0,3.88);(74.0,1.55);(75.0,1.2);(77.0,5.79);(79.0,7.52);(80.0,5.83);(81.0,39.21);(82.0,2.2);(91.0,1.49);(92.0,2.02);(93.0,2.36);(95.0,2.97);(108.0,7.96);(109.0,23.2);(110.0,1.63);(121.0,1.03);(123.0,12.89);(124.0,2.19);(136.0,1.93);(137.0,6.41);(151.0,87.18);(152.0,99.99);(153.0,9.73);(154.0,1.0)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,2.502503);(86.0,0.2002);(87.0,0.3003);(88.0,1.101101);(89.0,17.717718);(90.0,6.106106);(91.0,12.112112);(92.0,4.504505);(93.0,5.205205);(94.0,2.602603);(95.0,3.303303);(96.0,1.901902);(97.0,1.001001);(98.0,1.001001);(99.0,2.302302);(100.0,0.2002);(101.0,0.2002);(102.0,1.201201);(103.0,1.301301);(104.0,2.202202);(105.0,4.204204);(106.0,3.503504);(107.0,7.707708);(108.0,1.801802);(109.0,5.505506);(110.0,1.101101);(111.0,1.401401);(112.0,1.101101);(113.0,0.1001);(116.0,0.700701);(117.0,1.901902);(118.0,1.901902);(119.0,5.605606);(120.0,3.703704);(121.0,13.213213);(122.0,3.903904);(123.0,3.303303);(124.0,0.500501);(125.0,0.4004);(127.0,0.1001);(129.0,0.1001);(130.0,0.1001);(131.0,0.3003);(132.0,0.900901);(133.0,1.301301);(134.0,2.502503);(135.0,13.113113);(136.0,2.702703);(137.0,15.015015);(138.0,2.402402);(139.0,1.801802);(140.0,0.1001);(146.0,0.800801);(147.0,1.301301);(148.0,3.103103);(149.0,5.305305);(150.0,4.204204);(151.0,3.303303);(152.0,0.900901);(153.0,5.705706);(154.0,0.700701);(155.0,0.2002);(160.0,0.500501);(161.0,9.90991);(162.0,4.004004);(163.0,1.701702);(164.0,1.301301);(165.0,19.419419);(166.0,5.105105);(167.0,2.302302);(168.0,0.2002);(174.0,0.500501);(175.0,0.500501);(176.0,13.913914);(177.0,2.502503);(178.0,2.102102);(179.0,3.503504);(180.0,10.11011);(181.0,18.718719);(182.0,2.702703);(183.0,0.600601);(190.0,0.700701);(191.0,21.421421);(192.0,13.113113);(193.0,4.204204);(194.0,0.700701);(195.0,4.904905);(196.0,28.628629);(197.0,4.804805);(198.0,1.401401);(204.0,0.2002);(205.0,0.3003);(206.0,7.907908);(207.0,2.902903);(208.0,1.401401);(209.0,0.2002);(211.0,0.2002);(212.0,0.2002);(213.0,0.1001);(221.0,1.601602);(222.0,3.003003);(223.0,100.0);(224.0,16.616617);(225.0,4.304304);(226.0,0.600601);(227.0,0.1001);(229.0,0.1001);(231.0,0.1001);(237.0,0.1001);(238.0,24.924925);(239.0,4.704705);(240.0,1.201201);(241.0,0.2002);(243.0,0.1001);(252.0,0.2002);(253.0,41.041041);(254.0,7.107107);(255.0,2.202202);(256.0,0.3003);(258.0,0.1001);(268.0,0.1001);(281.0,0.1001);(297.0,0.1001);(303.0,0.1001);(314.0,0.1001);(316.0,0.1001);(323.0,0.1001);(329.0,0.1001);(354.0,0.1001);(359.0,0.1001);(372.0,0.1001);(389.0,0.1001);(402.0,0.1001);(437.0,0.1001);(439.0,0.1001);(479.0,0.1001)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(51.99436552,1.386258754);(53.00219012,0.8662314361);(54.01001472,1.594937446);(55.01783932,1.387348211);(56.02566392,1.111230267);(57.03348852,1.002812105);(63.99436552,0.8756273655);(65.00219012,1.329092354);(78.01001472,1.00155711);(81.03348852,1.077566442);(94.00492882,1.089070473);(95.01275342,0.8579077332);(95.04913772,0.9221775569);(96.02057802,1.014189331);(98.03622722,0.8589025449);(106.0049288,1.021968923);(107.0127534,1.202932501);(108.020578,2.502805602);(109.0284026,4.986943335);(120.020578,3.630443493);(121.0284026,3.360867136);(122.0362272,9.597080816);(123.0440518,6.367507797);(124.0518764,8.969263105);(134.0362272,3.601214261);(135.0440518,2.424953029);(136.0154921,3.646167086);(137.0233167,6.036564494);(151.0389659,3.38637868);(152.0467905,20.96391524);(153.0501947,1.926085369)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9241407111);(55.01783932,1.583102287);(56.02566392,0.7706366345);(57.03348852,1.298360287);(65.00219012,0.7464725934);(71.03115062,0.9489873967);(73.04679982,9.972531491);(74.04796012,0.8533119866);(75.06244902,0.7140838895);(79.01783932,0.7774721419);(81.03348852,1.498052982);(89.04171392,0.9153845965);(113.0417139,1.083268254);(123.0440518,2.309978714);(150.0311413,0.8333143965);(151.0389659,2.067593638);(152.0467905,3.079778594);(153.0546151,1.625779223);(165.036628,1.328780877);(179.0522772,2.149846963);(181.0679264,4.166320756);(193.0315421,0.7206134136);(193.0679264,0.7296931304);(194.075751,1.283500326);(195.0835756,1.284918114);(196.0914002,1.274942579);(208.0550159,1.644840719);(209.0628405,7.408666378);(210.0650785,1.227234128);(223.0784897,0.90094245);(224.0863143,3.037119993)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(27.02292522,0.7153371808);(54.01001472,0.8904153856);(55.01783932,0.9943046898);(56.02566392,1.199710381);(57.03348852,0.7623340817);(63.99436552,0.7320674908);(65.00219012,0.7337258399);(68.02566392,0.6888604013);(78.01001472,0.7282346659);(79.01783932,0.895490968);(81.03348852,0.71549532);(94.00492882,0.6619873877);(95.04913772,0.7914596136);(96.02057802,0.6615472772);(106.0049288,0.8748240926);(107.0127534,1.014053959);(108.020578,2.138916805);(109.0284026,4.185303703);(110.0362272,0.7306277036);(120.020578,1.925691786);(121.0284026,2.133862922);(122.0362272,7.180543868);(123.0440518,4.842676225);(124.0518764,7.110643526);(134.0362272,2.684757521);(135.0440518,1.928388796);(136.0154921,3.124678483);(137.0233167,5.213670492);(151.0389659,2.898802097);(152.0467905,18.80999544);(153.0501947,1.728191351)
LC-MS/MS	DI-ESI-qTof	Positive	Not Available	View Spectrum	(125.059212,5674.0);(126.065361,197.0);(153.054123,14024.0);(154.057526,466.0);(765.732483,271.0);(1259.239258,112.0)
LC-MS/MS	DI-ESI-qTof	Negative	Not Available	View Spectrum	(136.011993,704.0);(151.038773,544.0);(766.562317,395.0);(1082.331665,114.0);(1307.998779,121.0);(1452.433716,240.0);(1474.228882,120.0)
LC-MS/MS	LC-ESI-ITFT	negative	Not Available	View Spectrum	(107.0504,0.147623);(108.0218,0.551312);(109.0297,0.109127);(123.0453,0.138802);(136.0166,93.056462);(151.0401,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(92.0258,12.6);(93.0314,1.2);(108.03422,1.2);(136.01721,100.0);(151.03938,20.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(95.01494,41.7);(95.02606,67.4);(108.0223,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(68.9983,2.64);(69.0347,2.66);(71.0139,2.16);(72.9932,1.15);(79.9906,1.13);(82.0061,6.43);(91.019,19.45);(92.0268,25.85);(93.0346,2.06);(95.0139,97.85);(97.0294,1.53);(106.0061,5.1);(108.0217,100.0);(121.0296,5.5);(123.0088,12.49);(136.0166,8.08);(151.0402,1.3)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(92.02653,79.4);(108.02251,23.0);(136.01663,100.0);(136.54656,1.1)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(41.00149,54.7);(51.02389,32.5);(65.00359,40.8);(67.01809,97.3);(91.01912,35.0);(92.02584,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(92.02677,7.0);(108.02067,1.3);(136.0162,100.0);(151.03969,9.8)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(80.02607,2.2);(92.02623,100.0);(108.02188,34.1);(136.01661,94.1)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.02244,22.8);(41.03788,3.8);(43.01605,1.1);(53.03468,12.4);(64.0302,2.6);(65.03754,100.0);(77.03814,8.4);(81.03422,12.8);(110.0369,6.4)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(65.0379,55.0);(79.0491,4.3);(91.63467,1.8);(93.03203,100.0);(110.03593,13.1);(111.04235,3.0);(123.07878,1.6);(125.05763,42.6);(153.05441,30.5)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(65.03877,100.0);(93.02908,49.35);(125.05616,13.64)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(39.02208,5.4);(55.01586,3.1);(64.02839,4.0);(65.0381,100.0);(84.06541,4.2);(93.03405,25.0);(110.03581,11.4);(110.64961,1.4);(125.05855,3.4);(138.11416,2.5)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(92.0266,3.76);(95.0139,5.46);(108.0217,5.13);(136.0165,60.93);(151.04,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(92.02941,2.62);(108.017,3.47);(136.01604,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(92.0267,4.25);(95.0139,5.91);(108.0217,5.58);(136.0166,60.46);(151.04,100.0)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(82.006,1.86);(91.0189,2.18);(92.0267,13.3);(95.0139,23.39);(106.0061,1.19);(108.0217,22.04);(119.0138,2.34);(123.0088,2.82);(136.0165,100.0);(151.04,80.32)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(68.9982,2.74);(71.0139,1.68);(72.9932,1.29);(79.9904,1.23);(82.0061,8.05);(91.019,19.35);(92.0268,41.71);(93.0347,1.5);(95.0139,100.0);(97.0296,1.68);(106.0061,5.27);(108.0217,97.04);(119.0138,1.91);(121.0295,5.19);(123.0088,11.99);(136.0166,31.83);(151.0401,8.63)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(68.9982,2.09);(71.0139,1.5);(79.9903,1.07);(82.006,7.28);(91.0189,11.75);(92.0267,39.64);(93.0346,1.0);(95.0138,82.43);(97.0296,1.16);(106.006,4.22);(108.0217,76.75);(119.0139,4.19);(121.0295,3.58);(123.0088,10.28);(136.0165,100.0);(151.04,43.85)
LC-MS/MS	Not Available	Negative	Not Available	View Spectrum	(136.0166,93.06);(151.0401,100.0)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(17.03912516,0.0337309318);(27.0234751,0.0019921265);(31.01838972,0.0062278245);(33.03403978,0.0483676631);(43.01838972,0.0227273106);(55.01838972,0.0649304254);(57.03403978,0.1247897883);(59.04968984,0.013071575);(61.06533991,0.0365640019);(67.01838972,0.0554639255);(69.03403978,0.0085539338);(73.0289544,0.064332111);(79.01838972,0.0107591986);(81.03403978,0.0744020282);(83.01330434,0.0093652526);(87.04460446,0.0330670195);(91.01838972,0.0319000725);(92.99765427,0.0447812206);(93.03403978,0.0350327657);(95.01330434,0.1149892904);(97.0289544,0.292069412);(99.04460446,0.6213041077);(105.0340398,0.0060353301);(107.0133043,0.0029174925);(111.0446045,0.3261834043);(121.0289544,1.947469621);(123.0446045,1.384208893);(125.023869,0.3062882994);(127.0395191,0.09696065);(137.023869,0.4810543197);(153.0551691,93.70046001)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(27.0234751,0.0669948445);(31.01838972,0.0235435523);(33.03403978,0.0724399603);(43.01838972,0.1242926836);(51.0234751,0.0213786371);(55.01838972,0.3319039531);(57.03403978,1.604461516);(59.04968984,0.4016708702);(61.06533991,0.1531561918);(67.01838972,0.9835979609);(69.03403978,0.0206791718);(73.0289544,0.0583190076);(79.01838972,0.0666083806);(81.03403978,0.5390720653);(83.01330434,0.0209345144);(87.04460446,0.0499562172);(91.01838972,0.4887091602);(92.99765427,0.1782656518);(93.03403978,0.9561178635);(95.01330434,0.552159544);(97.0289544,0.7793053734);(99.04460446,0.6584619116);(105.0340398,0.0671097478);(107.0133043,0.0849290531);(111.0446045,0.9144177347);(121.0289544,7.321733728);(123.0446045,8.697853516);(125.023869,0.3660638178);(127.0395191,0.2531002818);(137.023869,1.152228543);(153.0551691,72.99053455)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,0.7781987692);(33.03403978,0.3468957478);(43.01838972,0.5124794848);(51.0234751,6.948331433);(55.01838972,4.030944591);(57.03403978,5.115284953);(61.06533991,0.2707302514);(67.01838972,6.166209031);(69.03403978,1.085001456);(73.0289544,0.3089647356);(79.01838972,5.209254829);(80.99765427,0.7459302843);(81.03403978,12.9185455);(83.01330434,2.095950905);(87.04460446,0.2448410403);(91.01838972,5.160850296);(92.99765427,3.646027368);(93.03403978,3.490765806);(95.01330434,5.385538182);(97.0289544,2.271567861);(99.04460446,2.389167558);(105.0340398,0.8959235734);(107.0133043,1.629184516);(111.008219,0.617711206);(111.0446045,2.442724361);(121.0289544,6.45472292);(123.0446045,4.468840136);(125.023869,1.398334159);(127.0395191,0.4887868251);(137.023869,8.205344675);(153.0551691,4.276947544)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(15.0234751,0.0665926547);(25.00782503,0.0002679096);(29.00273965,0.0289282541);(31.01838972,0.2952656063);(41.00273965,0.0800136803);(53.00273965,0.0288839734);(55.01838972,0.1602853523);(57.03403978,0.1272020314);(59.04968984,0.0259498994);(65.00273965,0.0645170122);(67.01838972,0.0110803128);(71.01330434,0.0418360581);(77.00273965,0.0015522607);(79.01838972,0.0828087428);(80.99765427,0.0029880358);(85.0289544,0.0053565354);(89.00273965,0.0015786699);(91.01838972,0.0123061047);(92.99765427,0.0101810313);(95.01330434,0.4749563022);(97.0289544,0.2540154205);(103.0183897,0.0064898243);(104.9976543,0.0004446107);(108.9925689,0.0011332516);(109.0289544,0.3453729301);(119.0133043,0.4581474976);(121.0289544,0.5042605649);(123.008219,0.0645870412);(125.023869,0.2395399627);(135.008219,0.9983859565);(151.0395191,95.60507251)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(15.0234751,0.1744602676);(25.00782503,0.012513358);(29.00273965,0.0714667001);(31.01838972,0.3167305134);(41.00273965,0.2777126234);(53.00273965,0.2796196996);(55.01838972,1.199269232);(57.03403978,0.1833785861);(59.04968984,0.0303765647);(65.00273965,0.4181128926);(67.01838972,0.0752389604);(71.01330434,0.0405067478);(77.00273965,0.1110398313);(79.01838972,1.176857129);(80.99765427,0.0536989015);(85.0289544,0.1143409979);(89.00273965,0.0224131964);(91.01838972,0.0986551738);(92.99765427,5.214287033);(95.01330434,3.250281449);(97.0289544,1.21909981);(103.0183897,0.1214010075);(104.9976543,0.0199298446);(108.9925689,0.0355882457);(109.0289544,1.900096494);(119.0133043,2.817131493);(121.0289544,2.876841955);(123.008219,0.4042961916);(125.023869,0.5056939275);(135.008219,12.04748135);(151.0395191,64.93147983)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(15.0234751,0.2242508575);(25.00782503,0.3324111148);(29.00273965,0.9824583797);(31.01838972,0.6652614525);(41.00273965,5.951763283);(49.00782503,0.4161489656);(53.00273965,4.503164749);(55.01838972,2.61656802);(57.03403978,0.1132124026);(59.04968984,0.1744142148);(65.00273965,7.096781254);(67.01838972,3.715832451);(71.01330434,2.813993551);(77.00273965,1.298351402);(79.01838972,9.11384701);(80.99765427,4.901077101);(85.0289544,0.1248105909);(89.00273965,0.9663608322);(91.01838972,1.371872638);(92.99765427,5.587757981);(95.01330434,4.632323214);(97.0289544,5.259732735);(103.0183897,1.212155468);(104.9976543,1.006210724);(108.9925689,0.0930609213);(109.0289544,1.77672387);(119.0133043,3.636673787);(121.0289544,5.243662292);(125.023869,0.2753711723);(135.008219,21.54730268);(151.0395191,2.346444887)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(91.01784,10.53);(93.03349,46.78);(93.03349,46.78);(107.04914,14.01);(107.04914,14.01);(107.04914,14.01);(121.02841,74.66);(121.02841,74.66);(121.02841,74.66);(121.02841,74.66);(125.05971,94.35);(125.05971,94.35);(125.05971,94.35);(125.05971,94.35);(125.05971,94.35);(125.05971,94.35);(125.05971,94.35);(125.05971,94.35);(125.05971,94.35);(135.04406,15.32);(135.04406,15.32);(135.04406,15.32);(135.04406,15.32);(135.04406,15.32);(135.04406,15.32);(153.05462,100.0);(153.05462,100.0);(153.05462,100.0);(153.05462,100.0);(153.05462,100.0);(153.05462,100.0);(153.05462,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(51.02293,17.0);(53.03858,17.27);(65.03858,73.11);(79.01784,20.69);(79.01784,20.69);(79.01784,20.69);(79.01784,20.69);(81.03349,32.74);(81.03349,32.74);(81.03349,32.74);(81.03349,32.74);(81.03349,32.74);(83.04914,49.95);(83.04914,49.95);(93.03349,72.42);(93.03349,72.42);(107.04914,19.17);(107.04914,19.17);(107.04914,19.17);(121.02841,86.11);(121.02841,86.11);(121.02841,86.11);(121.02841,86.11);(125.05971,40.47);(125.05971,40.47);(125.05971,40.47);(125.05971,40.47);(125.05971,40.47);(125.05971,40.47);(125.05971,40.47);(125.05971,40.47);(125.05971,40.47);(135.04406,48.79);(135.04406,48.79);(135.04406,48.79);(135.04406,48.79);(135.04406,48.79);(135.04406,48.79);(153.05462,100.0);(153.05462,100.0);(153.05462,100.0);(153.05462,100.0);(153.05462,100.0);(153.05462,100.0);(153.05462,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,34.88);(51.02293,64.37);(53.03858,31.64);(55.01784,13.7);(55.01784,13.7);(57.03349,11.83);(57.03349,11.83);(65.00219,22.39);(65.03858,100.0);(67.01784,13.79);(79.01784,19.23);(79.01784,19.23);(79.01784,19.23);(79.01784,19.23);(81.03349,26.31);(81.03349,26.31);(81.03349,26.31);(81.03349,26.31);(81.03349,26.31);(83.04914,7.61);(83.04914,7.61);(93.03349,14.56);(93.03349,14.56);(97.02841,11.36);(97.02841,11.36);(97.02841,11.36);(97.02841,11.36);(109.02841,11.3);(109.02841,11.3);(109.02841,11.3);(109.02841,11.3);(109.02841,11.3);(109.02841,11.3)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(151.04007,100.0);(151.04007,100.0);(151.04007,100.0);(151.04007,100.0);(151.04007,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(79.01894,28.91);(79.01894,28.91);(79.01894,28.91);(107.01385,52.42);(107.01385,52.42);(107.01385,52.42);(119.01385,21.84);(119.01385,21.84);(119.01385,21.84);(119.01385,21.84);(123.04515,18.06);(123.04515,18.06);(123.04515,18.06);(123.04515,18.06);(123.04515,18.06);(123.04515,18.06);(135.00877,100.0);(135.00877,100.0);(135.00877,100.0);(135.00877,100.0);(149.02442,33.19);(151.04007,89.04);(151.04007,89.04);(151.04007,89.04);(151.04007,89.04);(151.04007,89.04)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,17.27);(51.02402,100.0);(55.01894,11.04);(55.01894,11.04);(65.00329,14.58);(67.01894,19.93);(69.03459,7.8);(79.01894,16.83);(79.01894,16.83);(79.01894,16.83);(91.01894,7.23);(93.03459,12.01);(93.03459,12.01);(93.03459,12.01);(107.01385,11.44);(107.01385,11.44);(107.01385,11.44)

Food Sources

	Name	Group
	Vanilla	Herbs and Spices	Publications	Show
	Whisky	Beverages, Alcoholic	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Vanillin		Vanillin 4-sulfate	human	plasma	gut microbiota metabolite	Not Available	5-20µmol/L	Not Available	C₈H₈O₆S	232.004159152	Detailed Intervention Studies	Publications
	Vanillin		Vanillin-4-glucuronide	human	plasma	host metabolism	Not Available	0.5-2µmol/L	Not Available	C₁₄H₁₆O₉	328.079432095	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Vanillin