Substance
ID:1821605
Names and Identifiers
IUPAC Traditional name
caffeine
IUPAC name
1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
Synonyms
caffeine1,3,7-Trimethylxanthine1,3,7-trimethyl-2,6-dioxopurine1,3,7-trimethylpurine-2,6-dione1,3,7-trimethylxanthine1-methyltheobromine3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion7-methyltheophyllineCAFFEINECaffeineCoffeinKoffeinTheinanhydrous caffeinecafeinacafeinecaffeineguaraninemateinamethyltheobromineteinatheine
Registration numbers
Beilstein Number
CAS Number
PubChem CID
DrugBank ID
Wikipedia Title
KEGG ID
KNApSAcK Database
LINCS Database
MetaCyc Database
PubMed Citation Links
23551936240395922211468618513215834717315840517123978771528043110796597110142931082291220164568163918651652893117724925109248881245727419418355113120391806820410884512108037612047041186796619067318190075241713226017508167168567691614382316709440125749901825840415718055152573051908879319047957198792528332255166441149132918906368692182781098302610510174114109111143150112915014118155111452198615681408190840781793262274411101842107076891041864755811022879112099661194927214607010173876081680585122770225186251101294358617957400
Reaxys Registry
ACToR Database
BRENDA Database
3.1.2.65.6.1.87.1.1.92.7.1.233.2.2.204.6.1.16.3.4.21.2.1.32.4.2.302.4.1.13.1.4.534.2.1.14.6.1.24.4.1.53.1.3.13.1.4.173.1.4.353.1.4.373.5.4.33.5.4.43.6.1.83.2.2.13.2.1.141.7.3.31.4.3.42.4.1.112.7.11.12.5.1.182.4.2.222.6.99.12.7.1.212.7.1.352.7.1.672.7.1.1541.14.13.1791.17.5.21.14.13.1281.14.13.1782.1.1.1592.1.1.1607.6.2.2
CHEMBL
CompTox Database
MetaboLights Database
MTBLS4820MTBLS5148MTBLS601MTBLS5405MTBLS5132MTBLS581MTBLS549MTBLS615MTBLS630MTBLS2267MTBLS656MTBLS890MTBLS816MTBLS93MTBLS751MTBLS804MTBLS2291MTBLS2295MTBLS1693MTBLS2394MTBLS2356MTBLS2358MTBLS2406MTBLS2878MTBLS2855MTBLS100MTBLS1115MTBLS1040MTBLS1071MTBLS2542MTBLS124MTBLS1540MTBLS1405MTBLS1407MTBLS136MTBLS154MTBLS157MTBLS1785MTBLS179MTBLS1820MTBLS1752MTBLS205MTBLS201MTBLS204MTBLS3286MTBLS309MTBLS3540MTBLS312MTBLS2967MTBLS3628MTBLS406MTBLS417MTBLS407MTBLS403MTBLS2145MTBLS2109MTBLS1906MTBLS2224MTBLS215MTBLS220MTBLS2737MTBLS2776MTBLS2772MTBLS4012MTBLS690MTBLS2349MTBLS1051MTBLS1642MTBLS1714MTBLS1866MTBLS3854MTBLS266MTBLS267
Protein Data Bank
SureChEMBL Database
UniProt Database
O94236O94513P54867D7REY3D7REY4D7REY5Q12502Q96Q15Q8BKX6Q9FZ96Q8H0D3Q5AHG6A6MFK9F8J2D4Q8JI40Q8AVA4Q8AVA3Q3SB05B7FDI1B7FDI0Q9AVK1Q84PP7Q9AVJ9Q9VSH2Q9VD76Q13535Q9JKK8Q9AVK0A4GE69B8QG00P38273P53289P41878P38689Q9FZN8Q68CM3Q8H0D2A4GE70P21817E9PZQ0P11716F1LMY4Q92736E9Q401B0LPN4Q15413A2AGL3Q9TS33Q8H0G0O14174O74982O74326O74518Q9UT49Q9UTN3O13798O13833Q8N490H9N289H9N290F0E1K6H9N291Q55F68O94528Q09146Q3SB03Q3SB04Q3SB06Q3SB07Q8JGT9Q9AVL9Q9VKA5P14068Q01663Q92375P08684P05177
IntEnz Database
HMDB Database
PDBeChem Database
Golm Database
MassBank Database
NMRShiftDB Database
Patent number
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
BioModels Database
EnzymePortal Database
GeneOntology Database
Drug Central Database
BindingDB Database
KEGG DRUG Database
Reactom Database
Gmelin ID
PubChem SID
Properties
No Data Available
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Molecule Details
A trimethylxanthine in which the three methyl groups are located at positions 1, 3, and 7. A purine alkaloid that occurs naturally in tea and coffee.
Molecular Spectra
No Data Available
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References
No Data Available
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