Theobromine

Manufactured by Merck Group

Sourced in United States, Germany, Spain, Italy, United Kingdom, Belgium

Theobromine is a chemical compound that is commonly used in laboratory settings. It is a naturally occurring alkaloid found in cocoa beans, tea leaves, and other plants. Theobromine is a stimulant and has been studied for its potential therapeutic benefits, but its core function is as a laboratory reagent and analytical tool.

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Lab products found in correlation

Caffeine, by Merck Group (58 mentions) Theophylline, by Merck Group (36 mentions) Catechin, by Merck Group (20 mentions) Gallic acid, by Merck Group (20 mentions) Epicatechin, by Merck Group (19 mentions) Formic acid, by Merck Group (18 mentions) Paraxanthine, by Merck Group (17 mentions) Quercetin, by Merck Group (11 mentions) Caffeic acid, by Merck Group (11 mentions) Methanol, by Merck Group (11 mentions) P coumaric acid, by Merck Group (10 mentions) Epigallocatechin, by Merck Group (10 mentions) Chlorogenic acid, by Merck Group (10 mentions) Acetonitrile, by Merck Group (10 mentions) Epicatechin gallate, by Merck Group (9 mentions) Acetonitrile, by Avantor (8 mentions) Catechin hydrate, by Merck Group (7 mentions) Kaempferol, by Merck Group (7 mentions) Ferulic acid, by Merck Group (7 mentions) Epigallocatechin gallate (egcg), by Merck Group (7 mentions)

Close spelling variants of this product

Reference compounds of theobromine (2 citations) Theobromine-d6 (2 citations)

88 protocols using theobromine

HPLC Analysis of Methylxanthines in Ilex paraguariensis

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An HPLC Shimadzu Prominence 20AT module (Kyoto, Japan) coupled to a photodiode array detector (PDA) SPD-M20A, controlled by LC-Solution Multi-PDA software, was used. A Gemini RP C18 column (Phenomenex, 250 × 4.6 mm i.d.; 5 μm particle size) coupled with a C18 guard column was used as the stationary phase.
Methylxanthines were assayed by HPLC based on a previously validated method employing caffeine and theobromine as external standards.¹⁵ (link) The theobromine (Sigma-Aldrich, St. Louis, MO, USA) and caffeine (Sigma-Aldrich) standards were properly dissolved in methanol: water 30/70 (v/v), at concentrations ranging from 0.48 to 40.0 μg/mL (caffeine) and from 0.495 to 7.005 μg/mL (theobromine). An isocratic system was employed, using methanol/water 30/70 (v/v) as the mobile phase. The flow rate (1.1 mL/min) and temperature (35 ± 1 °C) were kept constant throughout the analysis, which took 10 min. The detection was performed at 280 nm. All samples were properly diluted with methanol/water 30/70 (v/v) seeking the linearity range of standard curves. The total methylxanthine content was determined by the sum of caffeine and theobromine individual concentrations. A representative chromatogram of methylxanthine (caffeine and theobromine) dosage in lot 07/18 of the Ilex paraguariensis aqueous extract is shown in Additional file 1.

Rocha D.S., Argenta Model J.F., Von Dentz M., Maschio J., Ohlweiler R., Lima M.V., Khal de Souza S., Sarapio E., Vogt É.L., Waszczuk M., Martiny S., Bassani V.L, & Kucharski L.C. (2020). Adipose tissue of female Wistar rats respond to Ilex paraguariensis treatment after ovariectomy surgery. Journal of Traditional and Complementary Medicine, 11(3), 238-248.

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Dietary Effects on Young Rats

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Lewis rats (3 week old) obtained from Janvier Labs (Saint-Berthevin Cedex, France) were housed in cages (2-3 animals/cage on days 0-8, and individually on days 8-15) under controlled temperature and humidity in a 12:12 h light:dark cycle. The rats were randomly distributed into three dietary groups (n=7 per group): the reference (RF) group ingested a standard diet AIN-93M (Teklad, Madison, USA), the cocoa (CC) group ingested a standard diet with 10% of natural Forastero cocoa (Idilia Foods S.L., Barcelona, Spain) containing 2.5% theobromine, and the theobromine (TB) group ingested a standard diet including 0.25 % of theobromine (Sigma-Aldrich, Madrid, Spain), i.e. the content of theobromine present in the CC diet. The two experimental diets were elaborated on the basis of the AIN-93M formula by subtracting the amount of carbohydrates, proteins, lipids and insoluble fiber provided by the corresponding supplements. The resulting diets were isoenergetic and contained the same proportion of macronutrients and insoluble fiber as the RF diet (Table 1). Animals were provided with feed and water ad libitum for 2 weeks. Animal procedures were approved by the Ethical Committee for Animal Experimentation of the University of Barcelona (ref. 5988 ).

Martín-Peláez S., Camps-Bossacoma M., Massot-Cladera M., Rigo-Adrover M., Franch À., Pérez-Cano F.J, & Castell M. (2017). Effect of cocoa's theobromine on intestinal microbiota of rats. Molecular nutrition & food research, 61(10).

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Quantification of Methylxanthines in Tea

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Caffeine, theobromine, and theophylline were purchased from Sigma (St. Louis, MO, USA). A total of 30 tea samples of different brands (provided in Table 1) were purchased from local supermarkets (Riyadh, Saudi Arabia) as powder and stored in vacuum packages at a temperature below 0°C. HPLC grade acetonitrile and formic acid were purchased from BDH (Lutterworth, UK). Water used as the mobile phase solvent was prepared using a Millipore system (Milli-Q Advantage Elix, Millipore S.A.S. 67120 Molsheim, France), and then filtered on 0.2 μm nylon membrane filter from Whatman (Maidstone, UK).
Stock solutions of Caffeine, theobromine, and theophylline were 100 μg/mL, and they were prepared by dissolving the standard of each compound with an appropriate amount of water and subsequently stored at 4°C. The working standards were prepared by diluting the concentrated stock standard solutions in water before experiment. A calibration curve was constructed each day before analysis of the samples. HPLC grade water was injected as the blank.

Aqel A., Almulla A., Al-Rifai A., Wabaidur S.M., ALOthman Z.A, & Badjah-Hadj-Ahmed A.Y. (2019). Rapid and Sensitive Determination of Methylxanthines in Commercial Brands of Tea Using Ultra-High-Performance Liquid Chromatography-Mass Spectrometry. International Journal of Analytical Chemistry, 2019, 2926580.

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Electrochemical Determination of Caffeine

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Caffeine, theophylline, theobromine, paraxanthine, glucose, sucrose, formic acid and acetonitrile were purchased from Sigma-Aldrich with analytical grade purity. Double distilled water with resistivity above 18 MΩ cm was employed in all experiments. Sulfuric acid (ACS reagent, 95.0–98.0%), nitric acid (ACS reagent, ≥69%), perchloric acid (ACS reagent, 70%) were tested as supporting electrolytes for CAF sensing. CAF containing beverages were purchased from the local store. Coffee samples were prepared by using medium roasting degree coffee (100% Coffea arabica L. blend) Iperespresso capsule (illycaffè S.p.A., Trieste, Italy). Iperespresso coffee machine (mod. X2, illycaffè S.p.A., Italy) and tap water (total hardness 18–20°f) were used to prepare three different types of espresso beverages according to the typical Italian cup volume known as ristretto, regular or lungo [45 ].

Redivo L., Stredanský M., De Angelis E., Navarini L., Resmini M, & Švorc Ĺ. (2018). Bare carbon electrodes as simple and efficient sensors for the quantification of caffeine in commercial beverages. Royal Society Open Science, 5(5), 172146.

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Solvent Screening for Theobromine Solubility

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Theobromine (CAS: 83-67-0) used as a solute in this study was purchased from Sigma-Aldrich (Darmstadt, Germany) with a purity of ≥98%. Several organic solvents were used in the study, namely dimethyl sulfoxide-DMSO (CAS: 67-68-5), dimethylformamide-DMF (CAS: 68-12-2), 1,4-dioxane (CAS: 123-91-1), acetonitrile (CAS: 75-05-8), acetone (CAS 67-64-1), methanol (CAS: 67-56-1), 1-propanol (CAS: 71-23-8), 1-butanol (CAS: 71-36-3), 1-pentanol (CAS: 71-41-0) and ethyl acetate (CAS: 141-78-6). All of the solvents were supplied by Avantor Performance Materials (Gliwice, Poland), Poland with a purity of ≥99% and were used without any initial procedures. The following chemicals were supplied by Sigma-Aldrich and used in preparation of Natural Deep Eutectic Solvents: choline chloride (CAS: 67-48-1), glucose (CAS: 50-99-7), fructose (CAS: 57-48-7), sorbitol (CAS: 50-70-4), xylitol (CAS: 87-99-0), maltose (CAS: 69-79-5), saccharose (CAS: 57-50-1), glycerol (CAS: 56-81-5). All of NADES constituents had a purity of ≥99%.

Jeliński T., Stasiak D., Kosmalski T, & Cysewski P. (2021). Experimental and Theoretical Study on Theobromine Solubility Enhancement in Binary Aqueous Solutions and Ternary Designed Solvents. Pharmaceutics, 13(8), 1118.

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Quantitative Analysis of Caffeine and Theobromine in Mate Leaves

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The aqueous infusion (0.43 g) of mate leaves was resuspended in distilled water (5 mL) and incubated for 1 h in 15 mL of dichloromethane. The organic solvent extract was recovered, dried under N₂ flux, and resuspended in dichloromethane (1 mL). Aliquots (10 μL/sample) were injected (three consecutive injections) into a liquid chromatograph (Shimadzu LC-10) equipped with a reverse-phase column (Shim-pack C18, 4.6 mm ID × 250 mm long) thermostatized at 30°C, and a UV-visible detector (Shimadzu SPD 10 A, λ = 272 nm). An isocratic mobile phase of acetonitrile: 0.1% formic acid (15:85) was used with a flow rate at 1.0 mL/min.[11 ] For purpose of quantitative analysis, a standard calibration curve was obtained by plotting the area of peaks against different concentrations (10.0–100.0 μg/mL; r² = 0.99) of caffeine and theobromine (5.0–50.0 μg/mL; r² = 0.96) (Sigma, St. Louis, MO, USA).

de Carvalho E.F., de Oliveira S.K., Nardi V.K., Gelinski T.C., Bortoluzzi M.C., Maraschin M, & Nardi G.M. (2016). Ilex paraguariensis Promotes Orofacial Pain Relief After Formalin Injection: Involvement of Noradrenergic Pathway. Pharmacognosy Research, 8(Suppl 1), S31-S37.

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Phytochemical Analysis of Botanical Extracts

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Folin & Ciocalteu’s phenol reagent, sodium carbonate (≥99.5%), 2,2′-diphenyl-1-picrylhydrazyl (95%) (DPPH), 6-hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid (97%; trolox), vanillin (99%), (+)-catechin hydrate (>98%), methanol (≥99.9%), hydrochloric acid (fuming 37%), aluminum chloride (99%), sodium nitrite (≥99%), α-glucosidase from intestinal acetone powders from rat, p-nitrophenyl-α-D-glucopyranoside (≥99%; p-PNG), acarbose (≥95%), potassium phosphate monobasic (≥99%), formic acid (≥98%), quercetin-3-O-glucoside (≥90%; Q-3-G), theobromine (≥98.5%), caffeine (≥98.5%), and quercetin (≥98.5%) were provided by Sigma-Aldrich (Milan, Italy). Potassium phosphate dibasic (≥ 98%) was acquired from Carlo Erba (Milan, Italy). Gallic acid, ethanol (≥99.9%), sodium hydroxide (1 M), (-)-epicatechin (>90%), procyanidin B1 (≥98.5%; PCB1), procyanidin B2 (≥98.5%; PCB2), protocatechuic acid (>97%), caffeic acid (≥95%), and vanillic acid (≥99%) were supplied by Fluka (Milan, Italy). Ultrapure water was prepared in a Milli-Q filter system (Millipore, Milan, Italy).

Rojo-Poveda O., Barbosa-Pereira L., Mateus-Reguengo L., Bertolino M., Stévigny C, & Zeppa G. (2019). Effects of Particle Size and Extraction Methods on Cocoa Bean Shell Functional Beverage. Nutrients, 11(4), 867.

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Quantification of Methylxanthines and Metabolites

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Caffeine (1 mg/mL), theobromine (0.1 mg/mL), theophylline (1 mg/mL), paraxanthine (1 mg/mL), ¹³C₃-Caffeine (1 mg/mL) stock solutions and theobromine-d₆ (98% purity) were purchased from Sigma. Acetonitrile, methanol, and water were LC-MS grade and were from VWR. Formic acid was LC-MS grade and purchased from Amresco.

Mendes V.M., Coelho M., Tomé A.R., Cunha R.A, & Manadas B. (2019). Validation of an LC-MS/MS Method for the Quantification of Caffeine and Theobromine Using Non-Matched Matrix Calibration Curve. Molecules, 24(16), 2863.

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Bioactive Compounds in Criollo Cocoa from Peru

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The Criollo (native) cocoa beans were collected from the populated centers of Guadalupe (5°33′45.14″ S, 78°32′50.53″ W, 420 mamsl), Tolopampa (5°39′21.25″ S, 78°29′40.44″ W, 514 mamsl), and Copallin (5°41′13.70″ S, 78°24′20.58″ W, 869 mamsl) in the province of Bagua, Amazonas region (see Figure 1). All data were collected in situ using a Global Positioning System (Garmin Montana^® 680; Garmin Ltd., Olathe, KS, USA).
Reagents used: Folin–Ciocalteu phenol reagent (Merck, Darmstadt, Germany), sodium carbonate (Spectrum, New Brunswick, NJ, USA), Saccharomyces cerevisiae derived from ATCC^® 18824™ (01066K, Microbiologics, Saint Cloud, MN, USA), Methanol HPLC grade (JT Baker, Deventer, The Netherlands). In the case of: hydrochloric acid (HCl), petroleum ether, potassium persulfate, gallic acid, ethanol, acetonitrile, YPD agar, acetic acid, peptone water, HPLC standards (caffeine, Theobromine, (+)-catechin, (−)-epicatechin), (±)-6-hydroxy-2,5,7,8-tetramethylchromane-2-carboxylic acid (Trolox), 2,2′-azino-bis (3-ethylbenzothiazoline-6-sulfonic acid) diammonium salt (ABTS), 2,2-Diphenyl-1-picrylhydrazyl (DPPH), Fe³⁺-TPZ, butanol, and acetate buffer hydrate were purchased from Sigma Aldrich (St. Louis, MO, USA).

Balcázar-Zumaeta C.R., Pajuelo-Muñoz A.J., Trigoso-Rojas D.F., Iliquin-Chavez A.F., Fernández-Romero E., Yoplac I., Muñoz-Astecker L.D., Rodríguez-Hamamura N., Maza Mejía I.M., Cayo-Colca I.S., Chagas-Junior G.C., Maicelo-Quintana J.L, & Castro-Alayo E.M. (2023). Reduction in the Cocoa Spontaneous and Starter Culture Fermentation Time Based on the Antioxidant Profile Characterization. Foods, 12(17), 3291.

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Analytical Determination of Caffeine and Metabolites

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Caffeine (CAF, ≥99%), paraxanthine (PX, ≥98%), theophylline (TP, ≥99%), theobromine (TB, ≥98%) and boric acid (≥95%), purchased from Sigma-Aldrich Chemie GmbH (Steinheim, Germany), were used as received. Sulphuric acid (H₂SO₄, 95–98%), phosphoric acid (H₃PO₄, ≥85%), nitric acid (HNO₃, ≥65%), acetic acid (≥99%), formic acid (≥95%), sodium hydroxide (NaOH, ≥99%), ethanol, acetonitrile and ethyl acetate were obtained from Sigma-Aldrich with analytical grade purity. Potassium chloride (KCl, ≥3 M) solution for Ag/AgCl reference electrodes was purchased from Sigma-Aldrich. PROPLUS tablets, with a declared amount of 50 mg CAF per tablet, were obtained from a local pharmacy in London, UK. Ultra-pure deionised water (resistivity not lower than 18 MΩ cm at 25 °C) obtained from a Milli-Q unit (Millipore) was used to prepare all the solutions.

Anastasiadi R.M., Berti F., Colomban S., Tavagnacco C., Navarini L, & Resmini M. (2020). Simultaneous Quantification of Antioxidants Paraxanthine and Caffeine in Human Saliva by Electrochemical Sensing for CYP1A2 Phenotyping. Antioxidants, 10(1), 10.

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