loading...| Preferred Name | theobromine | |
| Synonyms |
3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione 3,7-dimethylpurine-2,6-dione 3,7-Dimethylxanthine 3,7-dimethylxanthine Theobromin theobromine THEOBROMINE Theobromine 3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione |
|
| 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. |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_28946 |
|
| alternative label |
3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione 3,7-dimethylpurine-2,6-dione 3,7-Dimethylxanthine 3,7-dimethylxanthine Theobromin theobromine THEOBROMINE Theobromine 3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione |
|
| charge |
0 |
|
| database_cross_reference |
MetaCyc:3-7-DIMETHYLXANTHINE DrugBank:DB01412 Wikipedia:Theobromine PMID:18632476 PMID:9468592 PDBeChem:37T PMID:16979558 PMID:23094271 KEGG:C07480 PMID:21871761 KNApSAcK:C00001509 PMID:18964243 HMDB:HMDB0002825 PMID:22751681 Beilstein:16464 CAS:83-67-0 PMID:22824731 LINCS:LSM-5483 PMID:23236361 PMID:19018565 PMID:22770225 Reaxys:16464 PMID:28166217 PMID:22866022 PMID:10456233 Drug_Central:2618 PMID:21839757 Gmelin:143367 PMID:11600064 |
|
| 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. |
|
| formula |
C7H8N4O2 |
|
| has role |
http://purl.obolibrary.org/obo/CHEBI_76924 http://purl.obolibrary.org/obo/CHEBI_85234 http://purl.obolibrary.org/obo/CHEBI_71232 http://purl.obolibrary.org/obo/CHEBI_35620 http://purl.obolibrary.org/obo/CHEBI_78295 |
|
| has_alternative_id |
CHEBI:39914 CHEBI:26939 CHEBI:9521 |
|
| has_exact_synonym |
theobromine THEOBROMINE Theobromine 3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione |
|
| has_obo_namespace |
chebi_ontology |
|
| has_related_synonym |
3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione 3,7-dimethylpurine-2,6-dione 3,7-Dimethylxanthine 3,7-dimethylxanthine Theobromin |
|
| has_RxCUI |
10437 |
|
| id |
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) |
|
| inchikey |
YAPQBXQYLJRXSA-UHFFFAOYSA-N |
|
| label |
theobromine |
|
| mass |
180.16418 |
|
| monoisotopicmass |
180.06473 |
|
| notation |
CHEBI:28946 |
|
| prefLabel |
theobromine |
|
| smiles |
Cn1cnc2n(C)c(=O)[nH]c(=O)c12 |
|
| subClassOf |