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Chemical Entities of Biological Interest Ontology
Last uploaded:
January 1, 2025
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| Id | http://purl.obolibrary.org/obo/CHEBI_28946
http://purl.obolibrary.org/obo/CHEBI_28946
|
|---|---|
| Preferred Name | theobromine |
| Definitions |
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.
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| Synonyms |
3,7-Dimethylxanthine
3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione
Theobromin
3,7-dimethylxanthine
3,7-dimethylpurine-2,6-dione
theobromine
Theobromine
THEOBROMINE
3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
|
| Type | http://www.w3.org/2002/07/owl#Class |
All Properties
| 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. |
|---|---|
| label |
theobromine
|
| prefLabel |
theobromine
|
| database_cross_reference |
PMID:9468592
LINCS:LSM-5483
PMID:22866022
MetaCyc:3-7-DIMETHYLXANTHINE
DrugBank:DB01412
KEGG:C07480
PMID:28166217
PMID:22770225
PMID:22751681
Drug_Central:2618
Reaxys:16464
PMID:18632476
Wikipedia:Theobromine
PMID:21871761
KNApSAcK:C00001509
PMID:18964243
PMID:11600064
PMID:23094271
Gmelin:143367
CAS:83-67-0
PMID:16979558
HMDB:HMDB0002825
PMID:23236361
PMID:19018565
PDBeChem:37T
PMID:21839757
PMID:22824731
PMID:10456233
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|
| notation |
CHEBI:28946
|
| in_subset | |
| 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)
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| has_related_synonym |
3,7-Dimethylxanthine
3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione
Theobromin
3,7-dimethylxanthine
3,7-dimethylpurine-2,6-dione
|
| id |
CHEBI:28946
|
| charge |
0
|
| has_obo_namespace |
chebi_ontology
|
| formula |
C7H8N4O2
|
| subClassOf | |
| inchikey |
YAPQBXQYLJRXSA-UHFFFAOYSA-N
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| mass |
180.16418
|
| monoisotopicmass |
180.06473
|
| has_alternative_id |
CHEBI:39914
CHEBI:9521
CHEBI:26939
|
| type | |
| smiles |
Cn1cnc2n(C)c(=O)[nH]c(=O)c12
|
| has role |
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|
| has_exact_synonym |
theobromine
Theobromine
THEOBROMINE
3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
|
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