loading...| Preferred Name |
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|
| Synonyms |
1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione CAFFEINE Caffeine caffeine 1-methyltheobromine 3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion 1,3,7-Trimethylxanthine cafeina teina 1,3,7-trimethylpurine-2,6-dione 1,3,7-trimethyl-2,6-dioxopurine mateina cafeine Koffein Thein theine 1,3,7-trimethylxanthine methyltheobromine guaranine 7-methyltheophylline anhydrous caffeine Coffein |
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| Definitions |
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. |
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| ID |
http://purl.obolibrary.org/obo/CHEBI_27732 |
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| charge |
0 |
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| database_cross_reference |
SNOMEDCT:91107009 MeSH:D002110 SNOMEDCT:255641001 NCIt:C328 PMID:19418355 PMID:11815511 PMID:17932622 PMID:15257305 Beilstein:17705 PMID:20164568 PMID:17724925 MetaCyc:1-3-7-TRIMETHYLXANTHINE PMID:9132918 PMID:18068204 PMID:16528931 Reaxys:17705 DrugBank:DB00201 PMID:19088793 CAS:58-08-2 PMID:14521986 PMID:22770225 PMID:8679661 PMID:16143823 PMID:17132260 PMID:11312039 PMID:15280431 PMID:12943586 PMID:15840517 PMID:18647558 KEGG:D00528 PMID:19084078 PMID:14607010 PMID:18513215 PMID:16856769 PMID:12574990 PMID:10803761 PMID:10796597 Drug_Central:463 PMID:7689104 PMID:16644114 PMID:19879252 PMID:9063686 PMID:18421070 PMID:16709440 PMID:17957400 PMID:11949272 PMID:16805851 PMID:15681408 PMID:24039592 PMID:11209966 PMID:11014293 PMID:19047957 PMID:18625110 PMID:8332255 PMID:16391865 PMID:10924888 PMID:18258404 PMID:20470411 Wikipedia:Caffeine PMID:22114686 HMDB:HMDB0001847 PMID:9218278 KNApSAcK:C00001492 PMID:10510174 PMID:15718055 PMID:12397877 PDBeChem:CFF PMID:12915014 PMID:7441110 PMID:10822912 PMID:23551936 Gmelin:103040 KEGG:C07481 PMID:11022879 PMID:9067318 PMID:8347173 PMID:19007524 PMID:12457274 PMID:17387608 PMID:11431501 PMID:17508167 LINCS:LSM-2026 PMID:11410911 PMID:10983026 PMID:10884512 |
|
| definition |
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. |
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| formula |
C8H10N4O2 |
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| has_alternative_id |
CHEBI:22982 CHEBI:3295 CHEBI:41472 |
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| has_exact_synonym |
1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione CAFFEINE Caffeine caffeine |
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| has_obo_namespace |
chebi_ontology |
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| has_related_synonym |
1-methyltheobromine 3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion 1,3,7-Trimethylxanthine cafeina teina 1,3,7-trimethylpurine-2,6-dione 1,3,7-trimethyl-2,6-dioxopurine mateina cafeine Koffein Thein theine 1,3,7-trimethylxanthine methyltheobromine guaranine 7-methyltheophylline anhydrous caffeine Coffein |
|
| id |
CHEBI:27732 |
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| in_subset | ||
| inchi |
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 |
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| inchikey |
RYYVLZVUVIJVGH-UHFFFAOYSA-N |
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| label |
caffeine |
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| mass |
194.19076 |
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| monoisotopicmass |
194.08038 |
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| notation |
CHEBI:27732 |
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| smiles |
Cn1cnc2n(C)c(=O)n(C)c(=O)c12 |
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| subClassOf |