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CHEBI:28946 - theobromine

ChEBI IDCHEBI:28946
ChEBI Nametheobromine
Stars
DefinitionA 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.
Secondary ChEBI IDsCHEBI:9521, CHEBI:26939, CHEBI:39914
Last Modified20 June 2017
DownloadsMolfile

FormulaC7H8N4O2
Net Charge0
Average Mass180.167
Monoisotopic Mass180.06473
SMILESCn1cnc2c1c(=O)nc(=O)n2C
InChIInChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
InChIKeyYAPQBXQYLJRXSA-UHFFFAOYSA-N

Wikipedia
Species of MetaboliteComponentSourceComments
Theobroma cacao (ncbitaxon:3641) fruit (BTO:0000486) PubMed (15128023)
Homo sapiens (ncbitaxon:9606) blood serum (BTO:0000133) MetaboLights (MTBLS90)
Mus musculus (ncbitaxon:10090) - PubMed (19425150) Source: BioModels - MODEL1507180067
Roles Classification

ChEBI Ontology
IUPAC Name 
3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Synonyms  Source
TheobromineKEGG COMPOUND
3,7-dimethylxanthineChEBI
THEOBROMINEPDBeChem
Theobromin  deChEBI
3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dioneNIST Chemistry WebBook
3,7-dimethylpurine-2,6-dioneDrugBank
UniProt Name  Source
theobromineUniProt
Manual XrefsDatabases
C07480KEGG COMPOUND
37TPDBeChem
DB01412DrugBank
HMDB0002825HMDB
3-7-DIMETHYLXANTHINEMetaCyc
TheobromineWikipedia
C00001509KNApSAcK
LSM-5483LINCS
2618DrugCentral
Registry NumbersSources
Gmelin:143367Gmelin
Reaxys:16464Reaxys
CAS:83-67-0KEGG COMPOUND
CAS:83-67-0NIST Chemistry WebBook
CAS:83-67-0ChemIDplus
Citations