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

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ChEBI Name caffeine-(trimethyl-13C3)
ChEBI ID CHEBI:178066
ChEBI ASCII Name caffeine-(trimethyl-(13)C3)
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter MetaboLights
Supplier Information
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Formula C5[13C]3H10N4O2
Net Charge 0
Average Mass 197.171
Monoisotopic Mass 197.09044
InChI InChI=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
InChIKey RYYVLZVUVIJVGH-VMIGTVKRSA-N
SMILES [13CH3]N1C=NC2=C1C(=O)N([13CH3])C(=O)N2[13CH3]
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Sources
1,3,7-tri(13C)methylxanthine ChEBI
13C3-caffeine ChEBI
3,7-tri(13C)methyl-1H-purine-2,6(3H,7H)-dione ChEBI
caffeine (trimethyl-13C3) ChEBI
caffeine-13C3 ChEBI
caffeine-trimethyl-13C3 ChEBI
methyltheobromine-13C3 ChEBI
Manual Xref Database
8417297 ChemSpider
View more database links
Registry Number Type Source
78072-66-9 CAS Registry Number ChEBI
Citations Waiting for Citations Types Sources
27578408 PubMed citation Europe PMC
35441859 PubMed citation Europe PMC
36839650 PubMed citation Europe PMC
Last Modified
21 November 2023