(Q206844)

DrugBank

structure representation with labelled terminal carbon atoms

17 November 2015

Theobromin - Theobromine.svg
194 × 181; 13 KB

criterion used

reason for preferred rank

preferred chemical structure representation

0 references

Theobromine.svg
512 × 497; 3 KB

criterion used

structure representation with unlabelled terminal carbon atoms

0 references

mass

180.065 dalton

1 reference

theobromine (English)

19 October 2016

chemical formula

C₇H₈N₄O₂

1 reference

theobromine (English)

19 November 2016

canonical SMILES

CN1C=NC2=C1C(=O)NC(=O)N2C

1 reference

theobromine (English)

19 November 2016

melting point

351 degree Celsius

1 reference

Russian Wikipedia

348 degree Celsius

1 reference

Jean-Claude Bradley Open Melting Point Dataset

defined daily dose

4 gram

route of administration

oral administration

1 reference

reference URL

https://www.whocc.no/atc_ddd_index/?code=C03BD01

0 references

12 references

Identification of procyanidins in cocoa (Theobroma cacao) and chocolate using high-performance liquid chromatography/mass spectrometry

Extraction of purine alkaloids from cocoa tissues and determination by high-performance liquid chromatography

Purine alkaloids in seeds ofTheobroma species from the Amazon

Simple method for the determination of alkaloids in cocoa using paper chromatography and UV spectrometry

Purine alkaloid distribution with Herrania and Theorbroma

Extraction of methylxanthines from guaraná seeds, maté leaves, and cocoa beans using supercritical carbon dioxide and ethanol

Purine Alkaloid Production and Accumulation in Cocoa Callus and Suspension Cultures

HPLC Determination of Caffeine and Theobromine in Coffee, Tea, and Instant Hot Cocoa Mixes

Caffeine and Theobromine Levels in Cocoa and Carob Products

Constituents of Cocoa Husks

Biosynthesis, accumulation and degradation of theobromine in developing Theobroma cacao fruits

Developmental variation of sugars, carboxylic acids, purine alkaloids, fatty acids, and endoproteinase activity during maturation of Theobroma cacao L. seeds

Ilex argentina

1 reference

Mate substitutes or adulterants: study of xanthine content

Ilex brevicuspis

1 reference

Mate substitutes or adulterants: study of xanthine content

Ilex theezans

1 reference

Mate substitutes or adulterants: study of xanthine content

Ilex dumosa

1 reference

Mate substitutes or adulterants: study of xanthine content

Ilex microdonta

1 reference

Mate substitutes or adulterants: study of xanthine content

Ilex pseudobuxus

1 reference

Mate substitutes or adulterants: study of xanthine content

Cola acuminata

1 reference

Supraventricular tachycardia induced by chocolate: is chocolate too sweet for the heart?

Camellia irrawadiensis

4 references

Adenine metabolism and the synthesis of purine alkaloids in flowers of Camellia

Biosynthesis and Catabolism of Purine Alkaloids in Camellia Plants

Identification of a major polyphenol and polyphenolic composition in leaves of Camellia irrawadiensis

Citrus grandis

1 reference

Caffeine in Citrus flowers

pomelo

1 reference

Caffeine in Citrus flowers

Scurrula atropurpurea

1 reference

Indonesian medicinal plants. XXV. Cancer cell invasion inhibitory effects of chemical constituents in the parasitic plant Scurrula atropurpurea (Loranthaceae).

Camellia sinensis var. assamica

1 reference

Theacrine (1,3,7,9-tetramethyluric acid) synthesis in leaves of a Chinese tea, kucha (Camellia assamica var. kucha).

Camellia japonica

1 reference

Camellia oleifera

1 reference

Camellia sasanqua

1 reference

Camellia vernalis

1 reference

Coffea arabica

8 references

Purine alkaloid formation in buds and developing leaflets of Coffea arabica: Expression of an optimal defence strategy?

Caffeine biosynthesis starts with the metabolically channelled formation of 7-methyl-XMP—A new hypothesis

Stress induced formation of purine alkaloids in plant tissue culture of Coffea arabica

Biosynthesis of theobromine and caffeine in developing leaves of Coffea arabica

Biosynthesis and biodegradation of caffeine, theobromine, and theophylline in Coffea arabica L. fruits

Purine Alkaloids of the Fruits of Camellia sinensis L. and Coffea arabica L. during Fruit Development*

Separate de Novo and Salvage Purine Pools Are Involved in the Biosynthesis of Theobromine but Not Caffeine in Leaves of Coffea arabica L.

N-methyltransferase activities in suspension cultures of Coffea arabica L.

Coffea homollei

1 reference

Caffeine and theobromine in green beans from Mascarocoffea

Coffea kianjavatensis

1 reference

Caffeine and theobromine in green beans from Mascarocoffea

Coffea lancifolia

1 reference

Caffeine and theobromine in green beans from Mascarocoffea

Cola nitida

1 reference

Behavioral effects resulting from sub-chronic treatment of rats with extract of fresh stabilized cola seeds.

Festuca pratensis

1 reference

Paper chromatography of alkaloids of tall fescue hay

Ilex guayusa

1 reference

Ritualistic use of the holly Ilex guayusa by Amazonian Jivaro Indians

guarana

4 references

Theobromine, theophylline, and caffeine in 42 samples and products of Guaraná (Paullinia cupana, Sapindaceae)

Guaraná (Paullinia cupana) rewards seed dispersers without intoxicating them by caffeine

Liquid Chromatographic Determination of Methylxanthines and Catechins in Herbal Preparations Containing Guaraná

The Xanthine Content of Guarana and Its Preparations

Pseudomonas putida

1 reference

Studies on the microbial production of theobromine and heteroxanthine from caffeine

Theobroma mammosum

1 reference

Purine alkaloid distribution with Herrania and Theorbroma

Theobroma speciosum

1 reference

Purine alkaloids in seeds ofTheobroma species from the Amazon

Camellia

1 reference

Comparative study of the reversed-phase high-performance liquid chromatography of black tea liquors with special reference to the thearubigins

Herrania mariae

1 reference

Purine alkaloids in seeds ofTheobroma species from the Amazon

Citrus × paradisi

1 reference

Caffeine in Citrus flowers

yerba mate

10 references

Mate substitutes or adulterants: study of xanthine content

Caffeine and theobromine in epicuticular wax of Ilex paraguariensis A. St.-Hil

Methylxanthines accumulation in Ilex species - caffeine and theobromine in erva-mate (Ilex paraguariensis) and other Ilex species

Studies on mate drinking

Extraction of purine alkaloids from maté (Ilex paraguariensis) using supercritical CO(2)

High-performance capillary electrophoresis analysis of mate infusions prepared from stems and leaves of Ilex paraguariensis using automated micellar electrokinetic capillary chromatography

Chlorogenic acids and purine alkaloids contents of Maté (Ilex paraguariensis) leaf and beverage

Purine metabolism and the biosynthesis of caffeine in maté leaves

Brazilian natural medicines. III. structures of triterpene oligoglycosides and lipase inhibitors from mate, leaves of ilex paraguariensis

Theobroma grandiflorum

2 references

Purine alkaloids in seeds ofTheobroma species from the Amazon

Purine alkaloid distribution with Herrania and Theorbroma

Camellia ptilophylla

1 reference

Biosynthesis and metabolism of purine alkaloids in leaves of cocoa tea (Camellia ptilophylla)

Ilex perado

1 reference

THEOBROMIN INILEX PERADOBLÄTTERN

Camellia taliensis

4 references

Identification of a major polyphenol and polyphenolic composition in leaves of Camellia irrawadiensis

Adenine metabolism and the synthesis of purine alkaloids in flowers of Camellia

Biosynthesis and Catabolism of Purine Alkaloids in Camellia Plants

Festuca ovina

1 reference

Paper chromatography of alkaloids of tall fescue hay

Camellia sinensis

15 references

Caffeine and theanine from cultured cells of Camellia sinensis

Purine Alkaloids of the Fruits of Camellia sinensis L. and Coffea arabica L. during Fruit Development*

Caffeine and theobromine formation by tissue cultures of Camellia sinensis

HPLC Determination of Caffeine and Theobromine in Coffee, Tea, and Instant Hot Cocoa Mixes

Survey of Catechins, Gallic Acid, and Methylxanthines in Green, Oolong, Pu-erh, and Black Teas

ANALYSIS OF GREEN TEA CONSTITUENTS BY HPLC-FTIR

Indonesian medicinal plants. XXV. Cancer cell invasion inhibitory effects of chemical constituents in the parasitic plant Scurrula atropurpurea (Loranthaceae).

Purine alkaloids in Camellia sinensis flowers.

Adenine metabolism and the synthesis of purine alkaloids in flowers of Camellia

Caffeine, theanine and catechin content in calluses of tea stem and anther.

Biosynthesis of Caffeine from Purine Nucleotides in Tea Plant

Biosynthesis of theobromine and caffeine in developing leaves of Coffea arabica

Metabolism of Caffeine and Related Purine Alkaloids in Leaves of Tea (Camellia sinensis L.)

Purine Alkaloids in Camellia sinensis Flowers

physically interacts with

taste receptor type 2

subject has role

agonist

1 reference

Comprehensive Analysis of Mouse Bitter Taste Receptors Reveals Different Molecular Receptive Ranges for Orthologous Receptors in Mice and Humans

described by source

Ottův slovník naučný

statement is subject of

Q54963368

1 reference

inferred from

Q54963368

Meyers Konversations-Lexikon, 4th edition (1885–1890)

statement is subject of

0 references

1 reference

1 reference

Medical Subject Headings

15 March 2018

1 reference

Medical Subject Headings

15 March 2018

0 references

0 references

0 references

1 reference

https://en.wikipedia.org/w/index.php?title=Theobromine&oldid=949753988

English Wikipedia

Wikimedia import URL

Commons category

Theobromine

0 references

Identifiers

InChI

InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)

1 reference

theobromine (English)

19 November 2016

2 references

theobromine (English)

19 November 2016

ChEBI release 2020-09-01

CAS Registry Number

83-67-0

2 references

https://commonchemistry.cas.org/detail?cas_rn=83-67-0

theobromine (English)

19 November 2016

6 April 2021

1 reference

Theobromine (English)

19 November 2016

2 references

theobromine (English)

19 November 2016

Reaxys registry number

16464

1 reference

theobromine (English)

19 October 2016

Gmelin number

143367

0 references

ChEBI ID

28946

mapping relation type

2 references

THEOBROMINE (English)

19 November 2016

International Chemical Identifier

InChI

InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)

39914

reason for deprecated rank

deprecated identifier value

0 references

1 reference

THEOBROMINE (English)

19 November 2016

2 references

inferred from InChIKey

Cambridge Structural Database

1 reference

1 reference

10 January 2023

1 reference

Cambridge Structural Database

MSBNK-Fac_Eng_Univ_Tokyo-JP002808

10 January 2023

based on heuristic

InChIKey match

MassBank accession ID

0 references

MSBNK-BGC_Munich-RP012201

0 references

MSBNK-BGC_Munich-RP012202

0 references

MSBNK-BGC_Munich-RP012203

0 references

MSBNK-Keio_Univ-KO004122

0 references

MSBNK-Keio_Univ-KO004123

0 references

MSBNK-Keio_Univ-KO004124

0 references

MSBNK-Keio_Univ-KO004125

0 references

MSBNK-Keio_Univ-KO004126

0 references

MSBNK-Univ_Connecticut-CO000476

0 references

MSBNK-Univ_Connecticut-CO000477

0 references

MSBNK-Univ_Connecticut-CO000478

0 references

MSBNK-Univ_Connecticut-CO000479

0 references

MSBNK-Univ_Connecticut-CO000480

0 references

MSBNK-Washington_State_Univ-BML01074

0 references

MSBNK-Washington_State_Univ-BML01082

0 references

MSBNK-Washington_State_Univ-BML82245

0 references

MSBNK-Washington_State_Univ-BML82247

0 references

SPLASH

splash10-001i-1900000000-599d34de0bc963388dc0

0 references

splash10-001i-2900000000-8a0fd0cd87c35684d19f

0 references

splash10-0910-5900000000-b590772083f824ea0fc6

0 references

splash10-014i-9400000000-c06ac99fd6e0c84d9653

0 references

splash10-014i-9100000000-3802e577174b5a4acced

0 references

splash10-001i-0900000000-b1202b5f491f2aaaf542

0 references

splash10-01qi-0900000000-d58a783853c528b7d126

0 references

splash10-01b9-8900000000-d9e4a4411ab0ed3620a0

0 references

splash10-014i-9200000000-3e4c74d70eb361d592a2

0 references

splash10-014i-9000000000-b8b687b3b9ae3c76bc63

0 references

splash10-001i-0900000000-9969958696e82ec648a8

0 references

splash10-01p9-0900000000-9b6882138a54379ed1f8

0 references

splash10-001i-0900000000-0900aca8d3306e912102

0 references

splash10-001i-0900000000-8f310d11959342061567

0 references

splash10-02a9-2900000400-2ae0058f4f5f9fc23c01

0 references

splash10-001i-1900000000-7a6ca221466a7b3d83d5

0 references

splash10-004j-7900000000-54365e34320abc3c8f2e

0 references

splash10-001i-0900000000-79f9d425a871d43d6a4d

0 references

splash10-001i-0900000000-af8aad4b9053c561c822

0 references

splash10-001i-0900000000-d4b30d6dd0d56e74cc6d

0 references

splash10-014i-9400000000-a49998b45e391aeaede5

0 references

splash10-014i-9400000000-cacbf8fb2e4ee31e9feb

0 references

splash10-001r-0900000000-27e078352713f4a80d64

0 references

splash10-0079-7980000000-efb14ee11aad17b6b4d2

0 references

splash10-014l-9000000000-55968ca3e94ce5a05cfe

0 references

splash10-001i-9700000000-770b2dc556ada7d97cae

0 references

splash10-014i-9300000000-0d20b5fe9b93b113a29e

0 references

splash10-001i-0900000000-8d639c53ad9b2b8f508e

0 references

NMRShiftDB structure ID

20191230

1 reference

0 references

1 reference

Hazardous Substances Data Bank

1 reference

28 October 2019

3,7-Dimethylxanthine (English)

10 May 2021

2 references

Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard

DSSTOX compound identifier

0 references

0 references

0 references

201-494-2

1 reference

theobromine (English)

ECHA Substance Infocard ID

19 November 2016

100.001.359

1 reference

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.001.359

27 December 2018

AICS Chemical ID (BEING DELETED)

Theobromine (English)

quotation

CAS no.: 83-67-0 (English)

FL number

16.032

1 reference

quotation

CAS no.: 83-67-0 (English)

23 January 2021

16.032

1 reference

28 December 2019

THEOBROMINE (English)

quotation

CAS no.: 83-67-0 (English)

1 reference

0 references

0 references

1 reference

Theobromine (English)

17 November 2015

1 reference

D03.633.100.759.758.824.651

Theobromine (English)

17 November 2015

Theobromine

0 references

0 references

0 references

0 references

RxNorm ID

10437

1 reference

theobromine (English)

19 November 2016

2 references

Theobromine (English)

19 November 2016

Human Metabolome Database ID

HMDB0002825

2 references

based on heuristic

inferred from InChIKey

3 references

theobromine (English)

19 October 2016

based on heuristic

inferred from InChIKey

2 references

theobromine (English)

19 November 2016

NDF-RT ID

N0000147383

1 reference

theobromine (English)

19 November 2016

0 references

1 reference

1 reference

Immune Epitope Database and Analysis Resource

Theobromine (English)

19 January 2016

1 reference

1 March 2022

0 references

Brockhaus Enzyklopädie online ID

0 references

teobromìna

0 references

0 references

0 references

Encyclopædia Britannica Online ID

science/theobromine

subject named as

theobromine

0 references

Encyclopedia of China (Third Edition) ID

0 references

1 reference

28 October 2013

0 references

Gran Enciclopèdia Catalana ID

teobromina

0 references

Gran Enciclopèdia Catalana ID (former scheme)

0145627

0 references

Great Russian Encyclopedia Online ID (old version)

4187513

subject named as

ТЕОБРОМИН

0 references

Hrvatska enciklopedija ID

60830

0 references

Microsoft Academic ID

0 references

1 reference

26 January 2022

https://docs.openalex.org/download-snapshot/snapshot-data-format

1 reference

2EFJ (English)

Proleksis enciklopedija ID

19 October 2016

0 references

1 reference

Store medisinske leksikon ID

teobromin

mapping relation type

exact match

subject named as

teobromin

1 reference

Great Norwegian Encyclopedia

4 June 2020

Store norske leksikon ID

0 references

teobromina

1 reference

https://it.wikipedia.org/w/index.php?title=Teobromina&oldid=99639425

Italian Wikipedia

Wikimedia import URL

UMLS CUI

C0039763

1 reference

theobromine (English)