CHEBI:28946 - theobromine

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ChEBI Name theobromine
Definition A dimethylxanthine having the two methyl groups located at positions 3 and 7. A purine alkaloid derived from the cacao plant, it is found in chocolate, as well as in a number of other foods, and is a vasodilator, diuretic and heart stimulator.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:39914, CHEBI:9521, CHEBI:26939
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Formula C7H8N4O2
Net Charge 0
Average Mass 180.16418
Monoisotopic Mass 180.06473
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)
SMILES Cn1cnc2n(C)c(=O)[nH]c(=O)c12
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Source: BioModels - MODEL1507180067 See: PubMed
Theobroma cacao (NCBI:txid3641) Found in fruit (BTO:0000486). See: PubMed
Homo sapiens (NCBI:txid9606) Found in blood serum (BTO:0000133). See: MetaboLights Study
Roles Classification
Biological Role(s): mouse metabolite
Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
adenosine receptor antagonist
An antagonist at any adenosine receptor.
food component
A physiological role played by any substance that is distributed in foodstuffs. It includes materials derived from plants or animals, such as vitamins or minerals, as well as environmental contaminants.
plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
human blood serum metabolite
Any metabolite (endogenous or exogenous) found in human blood serum samples.
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via alkaloid )
Application(s): vasodilator agent
A drug used to cause dilation of the blood vessels.
bronchodilator agent
An agent that causes an increase in the expansion of a bronchus or bronchial tubes.
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ChEBI Ontology
Outgoing theobromine (CHEBI:28946) has role adenosine receptor antagonist (CHEBI:71232)
theobromine (CHEBI:28946) has role bronchodilator agent (CHEBI:35523)
theobromine (CHEBI:28946) has role food component (CHEBI:78295)
theobromine (CHEBI:28946) has role human blood serum metabolite (CHEBI:85234)
theobromine (CHEBI:28946) has role mouse metabolite (CHEBI:75771)
theobromine (CHEBI:28946) has role plant metabolite (CHEBI:76924)
theobromine (CHEBI:28946) has role vasodilator agent (CHEBI:35620)
theobromine (CHEBI:28946) is a dimethylxanthine (CHEBI:23818)
Synonyms Sources
3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione NIST Chemistry WebBook
3,7-dimethylpurine-2,6-dione DrugBank
3,7-dimethylxanthine ChEBI
3,7-Dimethylxanthine KEGG COMPOUND
Theobromin ChEBI
theobromine UniProt
théobromine ChEBI
Manual Xrefs Databases
2618 DrugCentral
37T PDBeChem
C00001509 KNApSAcK
DB01412 DrugBank
HMDB0002825 HMDB
Theobromine Wikipedia
View more database links
Registry Numbers Types Sources
143367 Gmelin Registry Number Gmelin
16464 Beilstein Registry Number Beilstein
16464 Reaxys Registry Number Reaxys
83-67-0 CAS Registry Number KEGG COMPOUND
83-67-0 CAS Registry Number ChemIDplus
83-67-0 CAS Registry Number NIST Chemistry WebBook
Citations Waiting for Citations Types Sources
10456233 PubMed citation Europe PMC
11600064 PubMed citation Europe PMC
16979558 PubMed citation Europe PMC
18632476 PubMed citation Europe PMC
18964243 PubMed citation Europe PMC
19018565 PubMed citation Europe PMC
21839757 PubMed citation Europe PMC
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22770225 PubMed citation Europe PMC
22824731 PubMed citation Europe PMC
22866022 PubMed citation Europe PMC
23094271 PubMed citation Europe PMC
23236361 PubMed citation Europe PMC
28166217 PubMed citation Europe PMC
9468592 PubMed citation Europe PMC
Last Modified
20 June 2017