PhytoHub: Showing entry for Vanillin-4-glucuronide

Vanillin-4-glucuronide

Identification

PhytoHub ID

PHUB002669

Name

Vanillin-4-glucuronide

Systematic Name

Not Available

Synonyms

Not Available

CAS Number

Not Available

Average Mass

328.273

Monoisotopic Mass

328.079432095

Chemical Formula

C₁₄H₁₆O₉

IUPAC Name

(2R,3S,4S,5R,6S)-6-(4-formyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

InChI Key

FHLOUKKMIKQAHL-BYNIDDHOSA-N

InChI Identifier

InChI=1S/C14H16O9/c1-21-8-4-6(5-15)2-3-7(8)22-14-11(18)9(16)10(17)12(23-14)13(19)20/h2-5,9-12,14,16-18H,1H3,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1

SMILES

[H][C@@]1(OC2=C(OC)C=C(C=O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.11e+01 g/l
LogS (ALOGPS): -1.47
LogP (ALOGPS): -0.74
Hydrogen Acceptors: 9
Hydrogen Donors: 4
Rotatable Bond Count: 5
Polar Surface Area: 142.75
Refractivity: 73.09790000000001
Polarizability: 30.26159007883816
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -3.6868279760639298
pKa (strongest acidic): 3.0318887892787645
Number of Rings: 2
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

HMDB: HMDB0240573

Taxonomy as Metabolite

Family: (Poly)phenol metabolites
Class: Phenolic acid metabolites
Sub-class: Benzoic and hippuric acids

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Vanillin	Polyphenols	Phenolic acids	Hydroxybenzoic acids	Show Food Phytochemical

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(29.00219012,3.381098026);(44.99710422,2.750844922);(58.00492882,1.098577679);(59.01275342,6.498140311);(60.02057802,1.123693487);(87.00766752,1.001086237);(88.01549212,1.431361432);(89.02331672,3.167946079);(90.03114132,1.610419809);(149.0233167,0.8336031141);(150.0311413,0.9434877497);(151.0389659,1.252113735);(152.0467905,3.438088908);(153.0546151,1.031174956);(179.03388,0.9020780037);(180.0417046,1.132275552);(193.0495292,1.39436873);(194.0573538,0.9294840365);(208.0366187,0.8210051193);(210.0522679,1.242407066);(222.0522679,1.036474348);(224.0679171,1.175071969);(238.047182,0.8451471654);(240.0628312,1.24404212);(253.0706558,0.9417751195);(267.0499207,0.8131340812);(283.0812191,1.442329833);(297.060484,1.155234071);(298.0683086,1.113317522);(310.0683086,2.626448581);(311.0761332,2.524011615)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(29.00219012,3.381098026);(44.99710422,2.750844922);(58.00492882,1.098577679);(59.01275342,6.498140311);(60.02057802,1.123693487);(87.00766752,1.001086237);(88.01549212,1.431361432);(89.02331672,3.167946079);(90.03114132,1.610419809);(149.0233167,0.8336031141);(150.0311413,0.9434877497);(151.0389659,1.252113735);(152.0467905,3.438088908);(153.0546151,1.031174956);(179.03388,0.9020780037);(180.0417046,1.132275552);(193.0495292,1.39436873);(194.0573538,0.9294840365);(208.0366187,0.8210051193);(210.0522679,1.242407066);(222.0522679,1.036474348);(224.0679171,1.175071969);(238.047182,0.8451471654);(240.0628312,1.24404212);(253.0706558,0.9417751195);(267.0499207,0.8131340812);(283.0812191,1.442329833);(297.060484,1.155234071);(298.0683086,1.113317522);(310.0683086,2.626448581);(311.0761332,2.524011615)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(135.00877,5.48);(151.04007,14.8);(151.04007,14.8);(151.04007,14.8);(151.04007,14.8);(151.04007,14.8);(151.04007,14.8);(309.06159,11.03);(309.06159,11.03);(309.06159,11.03);(309.06159,11.03);(309.06159,11.03);(309.06159,11.03);(309.06159,11.03);(309.06159,11.03);(309.06159,11.03);(327.07216,100.0);(327.07216,100.0);(327.07216,100.0);(327.07216,100.0);(327.07216,100.0);(327.07216,100.0);(327.07216,100.0);(327.07216,100.0);(327.07216,100.0);(327.07216,100.0);(327.07216,100.0);(327.07216,100.0);(327.07216,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(59.01385,34.84);(59.01385,34.84);(71.01385,13.67);(71.01385,13.67);(71.01385,13.67);(72.99312,13.7);(75.00877,17.94);(87.00877,11.26);(87.00877,11.26);(87.00877,11.26);(103.00368,9.19);(107.05024,11.19);(107.05024,11.19);(119.01385,15.84);(119.01385,15.84);(119.01385,15.84);(121.0295,18.6);(121.0295,18.6);(121.0295,18.6);(123.04515,23.35);(123.04515,23.35);(123.04515,23.35);(131.03498,8.98);(131.03498,8.98);(133.01425,6.34);(133.01425,6.34);(135.00877,100.0);(135.04515,18.29);(135.04515,18.29);(135.04515,18.29);(135.04515,18.29);(135.04515,18.29);(137.02442,7.39);(147.0299,30.39);(147.0299,30.39);(147.0299,30.39);(149.04555,9.98);(149.04555,9.98);(151.04007,52.91);(151.04007,52.91);(151.04007,52.91);(151.04007,52.91);(151.04007,52.91);(151.04007,52.91);(175.02481,28.81);(175.02481,28.81);(175.02481,28.81);(175.02481,28.81);(175.02481,28.81);(175.02481,28.81);(175.02481,28.81);(175.02481,28.81);(177.04046,8.24);(177.04046,8.24);(177.04046,8.24);(177.04046,8.24);(177.04046,8.24);(191.01973,8.68);(191.01973,8.68);(191.01973,8.68);(191.01973,8.68);(191.01973,8.68);(193.03538,10.43);(193.03538,10.43);(193.03538,10.43);(193.03538,10.43);(193.03538,10.43);(193.03538,10.43);(193.03538,10.43);(267.05103,11.41);(267.05103,11.41);(267.05103,11.41);(267.05103,11.41);(269.06668,9.41);(269.06668,9.41);(269.06668,9.41);(281.06668,8.46);(281.06668,8.46);(281.06668,8.46);(281.06668,8.46);(281.06668,8.46);(281.06668,8.46);(283.04594,13.62);(283.04594,13.62);(297.06159,6.77);(297.06159,6.77);(297.06159,6.77);(297.06159,6.77);(297.06159,6.77);(297.06159,6.77);(299.07724,15.88);(299.07724,15.88);(299.07724,15.88);(299.07724,15.88);(299.07724,15.88);(299.07724,15.88);(299.07724,15.88);(299.07724,15.88);(299.07724,15.88);(299.07724,15.88);(299.07724,15.88);(299.07724,15.88);(309.06159,30.77);(309.06159,30.77);(309.06159,30.77);(309.06159,30.77);(309.06159,30.77);(309.06159,30.77);(309.06159,30.77);(309.06159,30.77);(309.06159,30.77);(327.07216,18.47);(327.07216,18.47);(327.07216,18.47);(327.07216,18.47);(327.07216,18.47);(327.07216,18.47);(327.07216,18.47);(327.07216,18.47);(327.07216,18.47);(327.07216,18.47);(327.07216,18.47);(327.07216,18.47);(327.07216,18.47)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,22.67);(51.02402,26.21);(56.9982,9.07);(59.01385,100.0);(59.01385,100.0);(67.01894,25.58);(68.9982,11.99);(73.0295,9.81);(75.00877,19.84);(87.00877,28.68);(87.00877,28.68);(87.00877,28.68);(95.01385,15.35);(95.01385,15.35);(95.01385,15.35);(97.0295,50.31);(97.0295,50.31);(97.0295,50.31);(119.01385,39.36);(119.01385,39.36);(119.01385,39.36);(121.0295,72.52);(121.0295,72.52);(121.0295,72.52);(123.04515,39.18);(123.04515,39.18);(123.04515,39.18);(133.01425,10.3);(133.01425,10.3);(135.00877,76.01);(135.04515,16.84);(135.04515,16.84);(135.04515,16.84);(135.04515,16.84);(135.04515,16.84);(149.02442,9.43);(149.02442,9.43);(151.04007,64.09);(151.04007,64.09);(151.04007,64.09);(151.04007,64.09);(151.04007,64.09);(151.04007,64.09);(189.00408,8.6);(189.00408,8.6);(189.00408,8.6);(195.06628,10.14);(195.06628,10.14);(201.00408,11.52);(203.01973,11.47);(210.98843,8.9);(213.00408,8.9);(247.04594,10.53);(247.04594,10.53);(247.04594,10.53);(247.04594,10.53);(253.07176,22.55);(269.06668,8.84);(269.06668,8.84);(269.06668,8.84);(271.04594,13.09);(271.04594,13.09);(283.04594,43.99);(283.04594,43.99)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(121.02841,3.83);(121.02841,3.83);(121.02841,3.83);(123.04406,10.38);(123.04406,10.38);(123.04406,10.38);(125.05971,8.61);(125.05971,8.61);(125.05971,8.61);(153.05462,22.24);(153.05462,22.24);(153.05462,22.24);(153.05462,22.24);(153.05462,22.24);(153.05462,22.24);(177.03936,8.43);(177.03936,8.43);(177.03936,8.43);(177.03936,8.43);(177.03936,8.43);(177.03936,8.43);(177.03936,8.43);(177.03936,8.43);(177.03936,8.43);(195.04993,4.39);(195.04993,4.39);(195.04993,4.39);(195.04993,4.39);(195.04993,4.39);(223.0601,3.82);(223.0601,3.82);(223.0601,3.82);(283.08123,15.12);(283.08123,15.12);(283.08123,15.12);(283.08123,15.12);(283.08123,15.12);(283.08123,15.12);(283.08123,15.12);(283.08123,15.12);(283.08123,15.12);(301.09179,5.75);(301.09179,5.75);(301.09179,5.75);(301.09179,5.75);(301.09179,5.75);(301.09179,5.75);(311.07614,41.86);(311.07614,41.86);(311.07614,41.86);(311.07614,41.86);(311.07614,41.86);(311.07614,41.86);(311.07614,41.86);(311.07614,41.86);(311.07614,41.86);(311.07614,41.86);(311.07614,41.86);(311.07614,41.86);(311.07614,41.86);(311.07614,41.86);(311.07614,41.86);(311.07614,41.86);(311.07614,41.86);(311.07614,41.86);(311.07614,41.86);(311.07614,41.86);(311.07614,41.86);(329.08671,100.0);(329.08671,100.0);(329.08671,100.0);(329.08671,100.0);(329.08671,100.0);(329.08671,100.0);(329.08671,100.0);(329.08671,100.0);(329.08671,100.0);(329.08671,100.0);(329.08671,100.0);(329.08671,100.0);(329.08671,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(43.01784,9.09);(73.02841,9.72);(73.02841,9.72);(83.04914,15.79);(83.04914,15.79);(83.04914,15.79);(83.04914,15.79);(89.02332,22.7);(89.02332,22.7);(89.02332,22.7);(121.02841,53.27);(121.02841,53.27);(121.02841,53.27);(123.04406,12.4);(123.04406,12.4);(123.04406,12.4);(125.05971,38.71);(125.05971,38.71);(125.05971,38.71);(129.01824,9.57);(131.03389,21.33);(135.04406,29.62);(135.04406,29.62);(135.04406,29.62);(135.04406,29.62);(135.04406,29.62);(135.04406,29.62);(137.02332,12.04);(137.05971,11.31);(137.05971,11.31);(137.05971,11.31);(137.05971,11.31);(137.05971,11.31);(137.05971,11.31);(137.05971,11.31);(137.05971,11.31);(137.05971,11.31);(153.05462,97.57);(153.05462,97.57);(153.05462,97.57);(153.05462,97.57);(153.05462,97.57);(153.05462,97.57);(159.0288,11.78);(159.0288,11.78);(159.0288,11.78);(159.0288,11.78);(161.04445,10.2);(161.04445,10.2);(161.04445,10.2);(161.04445,10.2);(177.03936,26.88);(177.03936,26.88);(177.03936,26.88);(177.03936,26.88);(177.03936,26.88);(177.03936,26.88);(177.03936,26.88);(177.03936,26.88);(177.03936,26.88);(195.04993,15.8);(195.04993,15.8);(195.04993,15.8);(195.04993,15.8);(195.04993,15.8);(195.06519,15.39);(195.06519,15.39);(225.07575,12.51);(225.07575,12.51);(239.05501,12.63);(239.05501,12.63);(241.07066,12.59);(241.07066,12.59);(243.08631,24.06);(243.08631,24.06);(255.08631,22.9);(255.08631,22.9);(269.06558,8.14);(269.06558,8.14);(283.08123,45.08);(283.08123,45.08);(283.08123,45.08);(283.08123,45.08);(283.08123,45.08);(283.08123,45.08);(283.08123,45.08);(283.08123,45.08);(283.08123,45.08);(285.06049,9.62);(285.06049,9.62);(285.06049,9.62);(293.06558,28.44);(301.09179,13.16);(301.09179,13.16);(301.09179,13.16);(301.09179,13.16);(301.09179,13.16);(301.09179,13.16);(311.07614,100.0);(311.07614,100.0);(311.07614,100.0);(311.07614,100.0);(311.07614,100.0);(311.07614,100.0);(311.07614,100.0);(311.07614,100.0);(311.07614,100.0);(311.07614,100.0);(311.07614,100.0);(311.07614,100.0);(311.07614,100.0);(311.07614,100.0);(311.07614,100.0);(311.07614,100.0);(311.07614,100.0);(311.07614,100.0);(311.07614,100.0);(311.07614,100.0);(311.07614,100.0);(329.08671,62.98);(329.08671,62.98);(329.08671,62.98);(329.08671,62.98);(329.08671,62.98);(329.08671,62.98);(329.08671,62.98);(329.08671,62.98);(329.08671,62.98);(329.08671,62.98);(329.08671,62.98);(329.08671,62.98);(329.08671,62.98)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(43.01784,13.59);(59.01276,14.99);(59.01276,14.99);(73.02841,24.35);(73.02841,24.35);(77.00219,12.98);(79.01784,31.85);(79.01784,31.85);(79.01784,31.85);(81.03349,56.75);(81.03349,56.75);(81.03349,56.75);(83.04914,20.5);(83.04914,20.5);(83.04914,20.5);(83.04914,20.5);(89.02332,31.93);(89.02332,31.93);(89.02332,31.93);(93.03349,38.29);(93.03349,38.29);(95.04914,16.13);(95.04914,16.13);(105.03349,14.03);(107.04914,100.0);(107.04914,100.0);(109.06479,16.78);(109.06479,16.78);(121.02841,36.0);(121.02841,36.0);(121.02841,36.0);(121.06479,14.48);(123.04406,21.45);(123.04406,21.45);(123.04406,21.45);(129.01824,27.82);(133.04954,15.75);(135.04406,18.68);(135.04406,18.68);(135.04406,18.68);(135.04406,18.68);(135.04406,18.68);(135.04406,18.68);(137.02332,26.28);(137.05971,13.45);(137.05971,13.45);(137.05971,13.45);(137.05971,13.45);(137.05971,13.45);(137.05971,13.45);(137.05971,13.45);(137.05971,13.45);(137.05971,13.45);(151.03897,18.44);(151.03897,18.44);(153.05462,89.17);(153.05462,89.17);(153.05462,89.17);(153.05462,89.17);(153.05462,89.17);(153.05462,89.17);(161.04445,21.39);(161.04445,21.39);(161.04445,21.39);(161.04445,21.39);(165.05462,17.08);(165.05462,17.08);(177.03936,12.45);(177.03936,12.45);(177.03936,12.45);(177.03936,12.45);(177.03936,12.45);(177.03936,12.45);(177.03936,12.45);(177.03936,12.45);(177.03936,12.45);(183.06519,16.84);(195.06519,15.2);(195.06519,15.2);(225.07575,15.62);(225.07575,15.62);(255.08631,24.43);(255.08631,24.43)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

	Food Phytochemical	Food Source	Food Source Group
	Vanillin	Vanilla	Herbs and Spices	Publications	Show
	Vanillin	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-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

Back

Showing entry for Vanillin-4-glucuronide

Identification

Structure for Vanillin-4-glucuronide

Calculated Properties

External Links

Taxonomy as Metabolite

Taxonomy of its Food Phytochemical Precursor(s)

Spectra from Phytohub

Food Sources

Food Sources of its Food Phytochemical(s)

Role as Biomarker of intake

Metabolism

Inter-Individual Variations in Metabolism