Preferred Name |
caffeine |
|
Synonyms |
1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione CAFFEINE Caffeine caffeine 1-methyltheobromine 1,3,7-trimethyl-2,6-dioxopurine 1,3,7-Trimethylxanthine 7-methyltheophylline methyltheobromine 1,3,7-trimethylpurine-2,6-dione anhydrous caffeine 3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion 1,3,7-trimethylxanthine Coffein Koffein Thein cafeina cafeine guaranine mateina teina theine |
|
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 |
PMID:15257305 KNApSAcK:C00001492 PMID:20470411 PMID:16856769 Drug_Central:463 PMID:12574990 PMID:12943586 PMID:16805851 PMID:19084078 PMID:16528931 PMID:16644114 KEGG:C07481 PMID:10796597 PMID:11312039 PMID:17132260 PMID:10924888 PMID:11410911 PMID:23551936 PMID:24039592 CAS:58-08-2 PMID:16143823 PMID:11022879 Beilstein:17705 PMID:20164568 PMID:8347173 PMID:15840517 PMID:17508167 PMID:12915014 PMID:22114686 PMID:11014293 PMID:11431501 PMID:8332255 PDBeChem:CFF PMID:19047957 LINCS:LSM-2026 PMID:19007524 PMID:18068204 PMID:9063686 PMID:19418355 PMID:18421070 PMID:17957400 HMDB:HMDB0001847 PMID:8679661 PMID:10803761 PMID:17387608 PMID:9132918 PMID:12457274 PMID:10983026 PMID:15718055 PMID:12397877 PMID:14607010 PMID:11949272 PMID:18258404 PMID:22770225 PMID:9218278 PMID:7441110 DrugBank:DB00201 PMID:10822912 PMID:19088793 KEGG:D00528 Reaxys:17705 PMID:15280431 PMID:19879252 PMID:7689104 PMID:10510174 PMID:17724925 PMID:11209966 PMID:18513215 PMID:18647558 MetaCyc:1-3-7-TRIMETHYLXANTHINE PMID:9067318 PMID:15681408 PMID:10884512 PMID:17932622 PMID:18625110 PMID:14521986 Gmelin:103040 PMID:16391865 Wikipedia:Caffeine PMID:11815511 PMID:16709440 |
|
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 role |
http://purl.obolibrary.org/obo/CHEBI_35337 http://purl.obolibrary.org/obo/CHEBI_76924 http://purl.obolibrary.org/obo/CHEBI_50925 http://purl.obolibrary.org/obo/CHEBI_35471 http://purl.obolibrary.org/obo/CHEBI_35498 http://purl.obolibrary.org/obo/CHEBI_85234 http://purl.obolibrary.org/obo/CHEBI_60809 http://purl.obolibrary.org/obo/CHEBI_176497 http://purl.obolibrary.org/obo/CHEBI_25435 http://purl.obolibrary.org/obo/CHEBI_35703 http://purl.obolibrary.org/obo/CHEBI_76946 http://purl.obolibrary.org/obo/CHEBI_53121 http://purl.obolibrary.org/obo/CHEBI_64047 http://purl.obolibrary.org/obo/CHEBI_75771 http://purl.obolibrary.org/obo/CHEBI_50218 |
|
has_alternative_id |
CHEBI:41472 CHEBI:22982 CHEBI:3295 |
|
has_exact_synonym |
1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione CAFFEINE Caffeine caffeine |
|
has_obo_namespace |
chebi_ontology |
|
has_related_synonym |
1-methyltheobromine 1,3,7-trimethyl-2,6-dioxopurine 1,3,7-Trimethylxanthine 7-methyltheophylline methyltheobromine 1,3,7-trimethylpurine-2,6-dione anhydrous caffeine 3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion 1,3,7-trimethylxanthine Coffein Koffein Thein cafeina cafeine guaranine mateina teina theine |
|
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 |
194.08038 |
|
notation |
CHEBI:27732 |
|
prefLabel |
caffeine |
|
smiles |
Cn1cnc2n(C)c(=O)n(C)c(=O)c12 |
|
subClassOf |