PhytoHub: Showing entry for 5-(3',4'-dihydroxyphenyl)-γ-valerolactone

5-(3',4'-dihydroxyphenyl)-γ-valerolactone

Identification

PhytoHub ID

PHUB001993

Name

5-(3',4'-dihydroxyphenyl)-γ-valerolactone

Systematic Name

5-(3′,4′-Dihydroxyphenyl)-γ-valerolactone

Synonyms

[M6]
5-(3,4-dihydroxyphenyl)-γ-valerolactone
5-(dihydroxyphenyl)-valerolactone
5-(dihydroxyphenyl)-γ-valerolactone
δ-(3,4-dihydroxyphenyl)-γ-valerolactone

CAS Number

21618-92-8, 1108192-01-3, 191666-22-5

Average Mass

208.213

Monoisotopic Mass

208.073558866

Chemical Formula

C₁₁H₁₂O₄

IUPAC Name

Not Available

InChI Key

ZNXXWTPQHVLMQT-MRVPVSSYSA-N

InChI Identifier

InChI=1S/C11H12O4/c12-9-3-1-7(6-10(9)13)5-8-2-4-11(14)15-8/h1,3,6,8,12-13H,2,4-5H2/t8-/m1/s1

SMILES

OC1=CC=C(C[C@H]2CCC(=O)O2)C=C1O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): Not Available
LogS (ALOGPS): Not Available
LogP (ALOGPS): Not Available
Hydrogen Acceptors: Not Available
Hydrogen Donors: Not Available
Rotatable Bond Count: Not Available
Polar Surface Area: Not Available
Refractivity: Not Available
Polarizability: Not Available
Formal Charge: Not Available
Physiological Charge: Not Available
pKa (strongest basic): Not Available
pKa (strongest acidic): Not Available
Number of Rings: Not Available
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

No external links

Taxonomy as Metabolite

Family: (Poly)phenol metabolites
Class: Flavonoid metabolites
Sub-class: Phenylvalerolactones and phenylvaleric acids

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Green tea Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Red Grape pomace Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Cranberry Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Cocoa Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Apple Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
Red Wine Flavan-3-ols	Polyphenols	Flavonoids	Flavan-3-ols	Show Food Phytochemical
(-)-Epicatechin	Polyphenols	Flavonoids	Flavan-3-ols	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	(25.00727602,1.213709858);(27.02292522,3.104393151);(28.03074982,3.021960718);(41.00219012,1.243944172);(41.03857442,2.326348274);(42.01001472,2.670530937);(56.02566392,1.233803009);(57.03348852,1.307503584);(85.02840262,1.917327107);(93.03348852,1.394351796);(95.04913772,0.9926917263);(108.020578,0.9807251225);(109.0284026,2.59258665);(110.0362272,1.641341564);(121.0284026,2.951117584);(122.0362272,1.324121285);(123.0440518,3.467781313);(124.0518764,1.193904949);(135.0440518,3.126870808);(136.0518764,3.630815186);(137.059701,1.473132653);(149.059701,1.750038711);(151.0389659,2.454522339);(152.0467905,3.453445711);(163.0753502,1.3148929);(164.0831748,4.013954872);(166.0624397,1.253144171);(179.0702643,1.03685328);(180.0417046,1.002378901);(180.0780889,2.5232425);(208.073003,1.236174875)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(81.03349,7.27);(81.03349,7.27);(81.03349,7.27);(85.02841,5.21);(85.02841,5.21);(85.02841,5.21);(85.02841,5.21);(85.02841,5.21);(93.03349,9.19);(93.03349,9.19);(95.04914,26.81);(95.04914,26.81);(95.04914,26.81);(99.04406,14.99);(99.04406,14.99);(99.04406,14.99);(99.04406,14.99);(99.04406,14.99);(123.04406,45.57);(123.04406,45.57);(123.04406,45.57);(123.04406,45.57);(123.04406,45.57);(123.04406,45.57);(123.04406,45.57);(123.04406,45.57);(149.05971,9.54);(149.05971,9.54);(149.05971,9.54);(149.05971,9.54);(149.05971,9.54);(149.05971,9.54);(149.05971,9.54);(149.05971,9.54);(149.05971,9.54);(181.08592,4.41);(181.08592,4.41);(181.08592,4.41);(181.08592,4.41);(181.08592,4.41);(181.08592,4.41);(181.08592,4.41);(191.07027,17.89);(191.07027,17.89);(191.07027,17.89);(191.07027,17.89);(191.07027,17.89);(191.07027,17.89);(191.07027,17.89);(191.07027,17.89);(209.08084,100.0);(209.08084,100.0);(209.08084,100.0);(209.08084,100.0);(209.08084,100.0);(209.08084,100.0);(209.08084,100.0);(209.08084,100.0);(209.08084,100.0);(209.08084,100.0);(209.08084,100.0);(209.08084,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(41.03858,16.09);(55.05423,23.61);(67.05423,17.0);(81.03349,35.25);(81.03349,35.25);(81.03349,35.25);(83.04914,10.76);(83.04914,10.76);(83.04914,10.76);(85.02841,15.05);(85.02841,15.05);(85.02841,15.05);(85.02841,15.05);(85.02841,15.05);(93.03349,6.83);(93.03349,6.83);(95.04914,71.62);(95.04914,71.62);(95.04914,71.62);(99.04406,13.22);(99.04406,13.22);(99.04406,13.22);(99.04406,13.22);(99.04406,13.22);(101.05971,6.95);(101.05971,6.95);(101.05971,6.95);(101.05971,6.95);(101.05971,6.95);(101.05971,6.95);(105.03349,51.09);(107.04914,13.71);(107.04914,13.71);(107.04914,13.71);(107.04914,13.71);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(123.04406,100.0);(129.03349,11.09);(135.04406,13.29);(135.04406,13.29);(135.04406,13.29);(135.04406,13.29);(135.04406,13.29);(135.04406,13.29);(135.04406,13.29);(135.04406,13.29);(135.04406,13.29);(135.04406,13.29);(137.05971,9.62);(137.05971,9.62);(137.05971,9.62);(137.05971,9.62);(147.04406,10.96);(147.04406,10.96);(147.04406,10.96);(147.04406,10.96);(147.04406,10.96);(147.04406,10.96);(147.04406,10.96);(147.04406,10.96);(163.07536,11.15);(163.07536,11.15);(163.07536,11.15);(163.07536,11.15);(163.07536,11.15);(191.07027,25.12);(191.07027,25.12);(191.07027,25.12);(191.07027,25.12);(191.07027,25.12);(191.07027,25.12);(191.07027,25.12);(191.07027,25.12);(209.08084,16.42);(209.08084,16.42);(209.08084,16.42);(209.08084,16.42);(209.08084,16.42);(209.08084,16.42);(209.08084,16.42);(209.08084,16.42);(209.08084,16.42);(209.08084,16.42);(209.08084,16.42);(209.08084,16.42)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03858,19.39);(43.01784,18.86);(45.03349,10.69);(51.02293,22.05);(53.03858,17.41);(55.05423,30.1);(65.03858,100.0);(65.03858,100.0);(67.05423,44.62);(69.03349,12.82);(69.03349,12.82);(81.03349,21.68);(81.03349,21.68);(81.03349,21.68);(83.04914,14.48);(83.04914,14.48);(83.04914,14.48);(91.05423,28.32);(91.05423,28.32);(91.05423,28.32);(93.03349,68.91);(93.03349,68.91);(95.01276,10.12);(95.01276,10.12);(95.01276,10.12);(95.01276,10.12);(95.04914,84.81);(95.04914,84.81);(95.04914,84.81);(97.02841,10.32);(97.02841,10.32);(97.02841,10.32);(97.02841,10.32);(97.02841,10.32);(97.02841,10.32);(97.02841,10.32);(105.03349,15.98);(105.06988,14.71);(107.04914,48.36);(107.04914,48.36);(107.04914,48.36);(107.04914,48.36);(117.03349,14.66);(121.02841,24.14);(121.02841,24.14);(121.02841,24.14);(121.02841,24.14);(121.02841,24.14);(123.04406,48.54);(123.04406,48.54);(123.04406,48.54);(123.04406,48.54);(123.04406,48.54);(123.04406,48.54);(123.04406,48.54);(123.04406,48.54);(125.05971,10.78);(125.05971,10.78);(125.05971,10.78);(125.05971,10.78);(125.05971,10.78);(125.05971,10.78);(125.05971,10.78);(133.02841,15.04);(133.02841,15.04);(133.02841,15.04);(135.04406,16.61);(135.04406,16.61);(135.04406,16.61);(135.04406,16.61);(135.04406,16.61);(135.04406,16.61);(135.04406,16.61);(135.04406,16.61);(135.04406,16.61);(135.04406,16.61);(137.05971,39.97);(137.05971,39.97);(137.05971,39.97);(137.05971,39.97);(143.04914,20.66);(143.04914,20.66);(147.04406,17.18);(147.04406,17.18);(147.04406,17.18);(147.04406,17.18);(147.04406,17.18);(147.04406,17.18);(147.04406,17.18);(147.04406,17.18);(163.07536,14.79);(163.07536,14.79);(163.07536,14.79);(163.07536,14.79);(163.07536,14.79);(191.07027,43.97);(191.07027,43.97);(191.07027,43.97);(191.07027,43.97);(191.07027,43.97);(191.07027,43.97);(191.07027,43.97);(191.07027,43.97)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(83.01385,13.45);(83.01385,13.45);(83.01385,13.45);(83.01385,13.45);(109.0295,6.15);(109.0295,6.15);(109.0295,6.15);(109.0295,6.15);(109.0295,6.15);(121.0295,16.93);(121.0295,16.93);(121.0295,16.93);(121.0295,16.93);(121.0295,16.93);(121.0295,16.93);(123.04515,12.16);(123.04515,12.16);(123.04515,12.16);(123.04515,12.16);(123.04515,12.16);(123.04515,12.16);(123.04515,12.16);(123.04515,12.16);(123.04515,12.16);(137.0608,14.23);(137.0608,14.23);(137.0608,14.23);(137.0608,14.23);(137.0608,14.23);(137.0608,14.23);(207.06628,100.0);(207.06628,100.0);(207.06628,100.0);(207.06628,100.0);(207.06628,100.0);(207.06628,100.0);(207.06628,100.0);(207.06628,100.0);(207.06628,100.0);(207.06628,100.0);(207.06628,100.0);(207.06628,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(41.00329,15.47);(44.9982,10.84);(59.01385,26.66);(67.01894,13.19);(67.01894,13.19);(71.05024,10.91);(73.0295,10.49);(81.03459,100.0);(81.03459,100.0);(83.01385,45.26);(83.01385,45.26);(83.01385,45.26);(83.01385,45.26);(85.0295,35.86);(85.0295,35.86);(85.0295,35.86);(85.0295,35.86);(85.0295,35.86);(85.0295,35.86);(85.0295,35.86);(97.0295,13.83);(97.0295,13.83);(97.0295,13.83);(97.0295,13.83);(99.04515,61.69);(99.04515,61.69);(99.04515,61.69);(99.04515,61.69);(99.04515,61.69);(99.04515,61.69);(109.0295,14.7);(109.0295,14.7);(109.0295,14.7);(109.0295,14.7);(109.0295,14.7);(121.0295,35.26);(121.0295,35.26);(121.0295,35.26);(121.0295,35.26);(121.0295,35.26);(121.0295,35.26);(123.04515,27.72);(123.04515,27.72);(123.04515,27.72);(123.04515,27.72);(123.04515,27.72);(123.04515,27.72);(123.04515,27.72);(123.04515,27.72);(123.04515,27.72);(135.04515,75.8);(135.04515,75.8);(135.04515,75.8);(135.04515,75.8);(135.04515,75.8);(135.04515,75.8);(135.04515,75.8);(135.04515,75.8);(135.04515,75.8);(135.04515,75.8);(137.0608,38.5);(137.0608,38.5);(137.0608,38.5);(137.0608,38.5);(137.0608,38.5);(137.0608,38.5);(147.04515,10.79);(147.04515,10.79);(147.04515,10.79);(147.04515,10.79);(147.04515,10.79);(179.07137,11.3);(179.07137,11.3);(179.07137,11.3);(207.06628,15.87);(207.06628,15.87);(207.06628,15.87);(207.06628,15.87);(207.06628,15.87);(207.06628,15.87);(207.06628,15.87);(207.06628,15.87);(207.06628,15.87);(207.06628,15.87);(207.06628,15.87);(207.06628,15.87)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,100.0);(43.01894,14.44);(53.00329,9.94);(55.01894,25.41);(65.00329,21.52);(65.03967,18.34);(65.03967,18.34);(67.01894,28.61);(67.01894,28.61);(69.03459,10.97);(69.03459,10.97);(77.03967,10.66);(77.03967,10.66);(79.05532,12.07);(81.03459,27.98);(81.03459,27.98);(93.03459,28.26);(93.03459,28.26);(93.03459,28.26);(93.03459,28.26);(93.03459,28.26);(107.05024,20.32);(107.05024,20.32);(107.05024,20.32);(109.0295,17.2);(109.0295,17.2);(109.0295,17.2);(109.0295,17.2);(109.0295,17.2);(119.05024,14.16);(119.05024,14.16);(121.0295,40.3);(121.0295,40.3);(121.0295,40.3);(121.0295,40.3);(121.0295,40.3);(121.0295,40.3);(123.04515,81.59);(123.04515,81.59);(123.04515,81.59);(123.04515,81.59);(123.04515,81.59);(123.04515,81.59);(123.04515,81.59);(123.04515,81.59);(123.04515,81.59);(131.01385,10.31);(131.01385,10.31);(133.0295,20.09);(133.0295,20.09);(133.0295,20.09);(133.0295,20.09);(133.0295,20.09);(133.0295,20.09);(135.04515,54.06);(135.04515,54.06);(135.04515,54.06);(135.04515,54.06);(135.04515,54.06);(135.04515,54.06);(135.04515,54.06);(135.04515,54.06);(135.04515,54.06);(135.04515,54.06);(137.0608,30.01);(137.0608,30.01);(137.0608,30.01);(137.0608,30.01);(137.0608,30.01);(137.0608,30.01);(147.04515,18.72);(147.04515,18.72);(147.04515,18.72);(147.04515,18.72);(147.04515,18.72);(161.0608,16.62);(161.0608,16.62);(161.0608,16.62);(161.0608,16.62);(161.0608,16.62);(165.05572,10.33);(165.05572,10.33);(165.05572,10.33);(179.07137,54.8);(179.07137,54.8);(179.07137,54.8);(189.05572,14.47);(189.05572,14.47);(189.05572,14.47);(189.05572,14.47);(189.05572,14.47);(189.05572,14.47);(189.05572,14.47);(189.05572,14.47);(189.05572,14.47);(189.05572,14.47);(189.05572,14.47);(189.05572,14.47);(189.05572,14.47);(189.05572,14.47)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
(-)-Epicatechin	Almond	Nuts	Publications	Show
(-)-Epicatechin	Apple	Fruit, Pomes	Publications	Show
(-)-Epicatechin	Apple cider	Beverages, Alcoholic	Publications	Show
(-)-Epicatechin	Apple juice	Beverages, Non-alcoholic	Publications	Show
(-)-Epicatechin	Apricot	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Beer	Beverages, Alcoholic	Publications	Show
(-)-Epicatechin	Black tea	Teas and herbal teas	Publications	Show
(-)-Epicatechin	Blackberry	Fruit, Berries	Publications	Show
(-)-Epicatechin	Broad bean	Pulses and beans	Publications	Show
(-)-Epicatechin	Chocolate	Cocoa and cocoa products	Publications	Show
(-)-Epicatechin	Cider	Beverages, Alcoholic	Publications	Show
(-)-Epicatechin	Cocoa	Cocoa and cocoa products	Publications	Show
(-)-Epicatechin	Cocoa bean	Cocoa and cocoa products	Publications	Show
(-)-Epicatechin	Cocoa powder	Cocoa and cocoa products	Publications	Show
(-)-Epicatechin	Common chokecherry	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Common walnut	Nuts	Publications	Show
(-)-Epicatechin	European cranberry	Fruit, Berries	Publications	Show
(-)-Epicatechin	European plum	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Grape	Fruit, Berries	Publications	Show
(-)-Epicatechin	Green tea	Teas and herbal teas		Show
(-)-Epicatechin	Peach	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Pear	Fruit, Pomes	Publications	Show
(-)-Epicatechin	Pomegranate	Fruit, Tropical fruits	Publications	Show
(-)-Epicatechin	Strawberry	Fruit, Berries	Publications	Show
(-)-Epicatechin	Sweet cherry	Fruit, Drupes	Publications	Show
(-)-Epicatechin	Tea	Teas and herbal teas	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
Green tea Flavan-3-ols	5-(3',4'-dihydroxyphenyl)-γ-valerolactone	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₁H₁₂O₄	208.073558866	Detailed Intervention Studies
Red Grape pomace Flavan-3-ols	5-(3',4'-dihydroxyphenyl)-γ-valerolactone	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₁H₁₂O₄	208.073558866	Detailed Intervention Studies
Cranberry Flavan-3-ols	5-(3',4'-dihydroxyphenyl)-γ-valerolactone	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₁H₁₂O₄	208.073558866	Detailed Intervention Studies
Cocoa Flavan-3-ols	5-(3',4'-dihydroxyphenyl)-γ-valerolactone	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₁H₁₂O₄	208.073558866	Detailed Intervention Studies
Apple Flavan-3-ols	5-(3',4'-dihydroxyphenyl)-γ-valerolactone	human	plasma, urine	gut microbiota metabolite	Not Available	Not Available	Not Available	C₁₁H₁₂O₄	208.073558866
Red Wine Flavan-3-ols	5-(3',4'-dihydroxyphenyl)-γ-valerolactone	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₁H₁₂O₄	208.073558866	Detailed Intervention Studies
(-)-Epicatechin	5-(3',4'-dihydroxyphenyl)-γ-valerolactone	human	plasma, urine	gut microbiota metabolite	5h-8h	Not Available	Not Available	C₁₁H₁₂O₄	208.073558866		Publications

Inter-Individual Variations in Metabolism

Food Phytochemical	Metabolite	Effect	Value
Apple Flavan-3-ols	5-(3',4'-dihydroxyphenyl)-γ-valerolactone	Microbiota	Effect, clusters	Publications
(-)-Epicatechin	5-(3',4'-dihydroxyphenyl)-γ-valerolactone	Genotype	Discordant	Publications
(-)-Epicatechin	5-(3',4'-dihydroxyphenyl)-γ-valerolactone	Microbiota	Effect, clusters	Publications
(-)-Epicatechin	5-(3',4'-dihydroxyphenyl)-γ-valerolactone	Smoking	Effect, clusters	Publications

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