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theobromine (CHEBI:28946)

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ChEBI Name theobromine
ChEBI ID CHEBI:28946
Definition A dimethylxanthine having the two methyl groups located at positions 3 and 7. It is a purine alkaloid derived from cocoa tree.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:39914, CHEBI:9521, CHEBI:26939
Supplier Information
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Formula Source
C7H8N4O2 KEGG COMPOUND
Net Charge 0
Average Mass 180.16418
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)
InChIKey
YAPQBXQYLJRXSA-UHFFFAOYSA-N
SMILES
Cn1cnc2n(C)c(=O)[nH]c(=O)c12
Metabolite of Species Source
Isolated from Theobroma cacao (NCBI:3641) found in fruit (BTO:0000486). PubMed
Roles Classification
Biological Role(s): adenosine receptor antagonist
An antagonist at any adenosine receptor.
food component
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.
metabolite
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.
View more on the ChEBI Ontology
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 plant metabolite (CHEBI:76924)
theobromine (CHEBI:28946) has role vasodilator agent (CHEBI:35620)
theobromine (CHEBI:28946) is a dimethylxanthine (CHEBI:23818)
IUPAC Name
3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
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 KEGG COMPOUND
THEOBROMINE PDBeChem
theobromine UniProt
théobromine ChEBI
Database Links Databases
3-7-DIMETHYLXANTHINE MetaCyc
37T PDBeChem
C00001509 KNApSAcK
C07480 KEGG COMPOUND
DB01412 DrugBank
HMDB02825 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 CiteXplore
11600064 PubMed citation CiteXplore
16979558 PubMed citation CiteXplore
18632476 PubMed citation CiteXplore
18964243 PubMed citation CiteXplore
19018565 PubMed citation CiteXplore
21839757 PubMed citation CiteXplore
21871761 PubMed citation CiteXplore
22751681 PubMed citation CiteXplore
22770225 PubMed citation CiteXplore
22824731 PubMed citation CiteXplore
22866022 PubMed citation CiteXplore
23094271 PubMed citation CiteXplore
23236361 PubMed citation CiteXplore
9468592 PubMed citation CiteXplore
Last Modified
08 September 2014

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