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CHEBI:178066 - caffeine-(trimethyl-13C3)

ChEBI IDCHEBI:178066
ChEBI Namecaffeine-(trimethyl-13C3)
Stars
ASCII Namecaffeine-(trimethyl-(13)C3)
DefinitionA 13C-modified compound that is caffeine in which the carbon atoms of the three methyl groups at positions 1, 3 and 7 are replaced by 13C isotopes.
Last Modified21 November 2023
SubmitterMetaboLights
DownloadsMolfile
FormulaC5[13C3]H10N4O2
Net Charge0
Average Mass197.171
Monoisotopic Mass197.09044
SMILES[13CH3]n1c(=O)c2c(ncn2[13CH3])n([13CH3])c1=O
InChIInChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3/i1+1,2+1,3+1
InChIKeyRYYVLZVUVIJVGH-VMIGTVKRSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2187)
ChEBI Ontology
Outgoing Relation(s)
caffeine-(trimethyl-13C3) (CHEBI:178066) is a 13C-modified compound (CHEBI:139357)
caffeine-(trimethyl-13C3) (CHEBI:178066) is a oxopurine (CHEBI:25810)
IUPAC Name 
1,3,7-tris[(13C)methyl]-3,7-dihydro-1H-purine-2,6-dione
Synonyms  Source
caffeine-trimethyl-13C3ChEBI
caffeine (trimethyl-13C3)ChEBI
13C3-caffeineChEBI
caffeine-13C3ChEBI
methyltheobromine-13C3ChEBI
1,3,7-tri(13C)methylxanthineChEBI
Manual XrefsDatabases
8417297ChemSpider
Registry NumbersSources
CAS:78072-66-9ChEBI
Citations