loading...| Preferred Name |
caffeine |
| Synonyms |
mateina 1,3,7-trimethylxanthine theine 1-methyltheobromine 3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion Thein teina Coffein CAFFEINE Caffeine methyltheobromine 1,3,7-trimethyl-2,6-dioxopurine cafeine anhydrous caffeine cafeina 1,3,7-trimethylpurine-2,6-dione 1,3,7-Trimethylxanthine 1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione caffeine guaranine Koffein 7-methyltheophylline |
| 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. |
| ID |
http://purl.obolibrary.org/obo/CHEBI_27732 |
| charge |
0 |
| database_cross_reference |
KEGG:C07481 Beilstein:17705 PMID:7689104 PMID:20164568 PMID:12915014 PMID:17724925 Gmelin:103040 PMID:22770225 PMID:19084078 PMID:11815511 PMID:18625110 PMID:15257305 PMID:12397877 PMID:19007524 PMID:9067318 PDBeChem:CFF PMID:18421070 PMID:15681408 PMID:10884512 PMID:11022879 PMID:11014293 PMID:10510174 PMID:18258404 PMID:11312039 PMID:17387608 PMID:19879252 PMID:11209966 PMID:16391865 PMID:15840517 PMID:17508167 PMID:19088793 PMID:10983026 Reaxys:17705 PMID:11410911 PMID:10822912 PMID:10796597 PMID:16143823 Drug_Central:463 PMID:12574990 PMID:16644114 KNApSAcK:C00001492 KEGG:D00528 PMID:16856769 LINCS:LSM-2026 PMID:12943586 PMID:16805851 PMID:10803761 PMID:19047957 PMID:14607010 PMID:10924888 PMID:8332255 PMID:18068204 PMID:19418355 DrugBank:DB00201 HMDB:HMDB0001847 PMID:9218278 PMID:17132260 PMID:16528931 PMID:14521986 PMID:8347173 PMID:20470411 PMID:17932622 PMID:9063686 PMID:16709440 MetaCyc:1-3-7-TRIMETHYLXANTHINE Wikipedia:Caffeine PMID:15280431 PMID:15718055 PMID:7441110 PMID:17957400 PMID:11949272 PMID:12457274 PMID:11431501 PMID:8679661 PMID:9132918 CAS:58-08-2 PMID:18647558 |
| 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. |
| formula |
C8H10N4O2 |
| has_alternative_id |
CHEBI:3295 CHEBI:22982 CHEBI:41472 |
| has_exact_synonym |
CAFFEINE Caffeine 1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione caffeine |
| has_obo_namespace |
chebi_ontology |
| has_related_synonym |
mateina 1,3,7-trimethylxanthine theine 1-methyltheobromine 3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion Thein teina Coffein methyltheobromine 1,3,7-trimethyl-2,6-dioxopurine cafeine anhydrous caffeine cafeina 1,3,7-trimethylpurine-2,6-dione 1,3,7-Trimethylxanthine guaranine Koffein 7-methyltheophylline |
| id |
CHEBI:27732 |
| 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 |
| inchikey |
RYYVLZVUVIJVGH-UHFFFAOYSA-N |
| label |
caffeine |
| mass |
194.19076 |
| monoisotopicmass |
194.080 |
| notation |
CHEBI:27732 |
| prefLabel |
caffeine |
| smiles |
Cn1cnc2n(C)c(=O)n(C)c(=O)c12 |
| subClassOf |
http://purl.obolibrary.org/obo/GOCHE_64047 http://purl.obolibrary.org/obo/GOCHE_35498 http://purl.obolibrary.org/obo/GOCHE_35337 http://purl.obolibrary.org/obo/GOCHE_50925 http://purl.obolibrary.org/obo/GOCHE_76924 http://purl.obolibrary.org/obo/GOCHE_53121 http://purl.obolibrary.org/obo/GOCHE_60809 http://purl.obolibrary.org/obo/CHEBI_27134 http://purl.obolibrary.org/obo/GOCHE_85234 http://purl.obolibrary.org/obo/GOCHE_75771 http://purl.obolibrary.org/obo/GOCHE_35703 http://purl.obolibrary.org/obo/CHEBI_26385 http://purl.obolibrary.org/obo/GOCHE_50218 http://purl.obolibrary.org/obo/GOCHE_25435 http://purl.obolibrary.org/obo/GOCHE_67114 http://purl.obolibrary.org/obo/GOCHE_35471 |