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CHEBI:28946 - theobromine
| Formula | C7H8N4O2 |
| Net Charge | 0 |
| Average Mass | 180.167 |
| Monoisotopic Mass | 180.06473 |
| SMILES | Cn1cnc2c1c(=O)nc(=O)n2C |
| 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 |
| Wikipedia |
|---|
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Homo sapiens (ncbitaxon:9606) | blood serum (BTO:0000133) | MetaboLights (MTBLS90) | |
| Mus musculus (ncbitaxon:10090) | - | PubMed (19425150) | Source: BioModels - MODEL1507180067 |
| Theobroma cacao (ncbitaxon:3641) | fruit (BTO:0000486) | PubMed (15128023) |
| Roles Classification |
|---|
| Biological Roles: | mouse metabolite Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus). 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. adenosine receptor antagonist An antagonist at any adenosine receptor. human blood serum metabolite Any metabolite (endogenous or exogenous) found in human blood serum samples. metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. |
| Applications: | 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. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 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) |
| IUPAC Name |
|---|
| 3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione |
| Synonyms | Source |
|---|---|
| 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 |
| UniProt Name | Source |
|---|---|
| theobromine | UniProt |
| Manual Xrefs | Databases |
|---|---|
| 2618 | DrugCentral |
| 3-7-DIMETHYLXANTHINE | MetaCyc |
| 37T | PDBeChem |
| C00001509 | KNApSAcK |
| C07480 | KEGG COMPOUND |
| DB01412 | DrugBank |
| HMDB0002825 | HMDB |
| LSM-5483 | LINCS |
| Theobromine | Wikipedia |
| Citations |
|---|