ontologies
EFO
Experimental Factor Ontology (EFO)
OWL
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Last submission date April 15, 2024
Summary
Classes
Properties
Instances
Notes
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ID http://purl.obolibrary.org/obo/CHEBI_27732
http://purl.obolibrary.org/obo/CHEBI_27732
Preferred name

caffeine
Synonyms

mateina
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.

Raw data

oboinowl_gen:hasAlternativeId

CHEBI:3295

CHEBI:22982

CHEBI:41472
oboinowl_gen:inSubset

http://purl.obolibrary.org/obo/chebi#3_STAR
obo_purl:smiles

Cn1cnc2n(C)c(=O)n(C)c(=O)c12
obo_purl:charge

0
obo_purl:inchikey

RYYVLZVUVIJVGH-UHFFFAOYSA-N
oboinowl_gen:hasDbXref

KEGG:C07481

Beilstein:17705

PMID:7689104

PMID:20164568

PMID:12915014

PMID:17724925

Gmelin:103040

PMID:22770225

MeSH:D002110

PMID:19084078

PMID:11815511

PMID:18625110

PMID:15257305

PMID:12397877

PMID:19007524

PMID:9067318

PMID:23551936

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

PMID:24039592

Reaxys:17705

SNOMEDCT:255641001

PMID:11410911

PMID:10822912

PMID:10796597

PMID:16143823

Drug_Central:463

PMID:12574990

PMID:16644114

KNApSAcK:C00001492

KEGG:D00528

PMID:16856769

PMID:18513215

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:22114686

PMID:17932622

SNOMEDCT:91107009

PMID:9063686

PMID:16709440

MetaCyc:1-3-7-TRIMETHYLXANTHINE

Wikipedia:Caffeine

PMID:15280431

PMID:15718055

PMID:7441110

PMID:17957400

NCIt:C328

PMID:11949272

PMID:12457274

PMID:11431501

PMID:8679661

PMID:9132918

CAS:58-08-2

PMID:18647558
obo_purl:IAO_0000115

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.
skos:notation

CHEBI:27732
oboinowl_gen:hasExactSynonym

CAFFEINE

Caffeine

1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione

caffeine
obo_purl:mass

194.19076
obo_purl:inchi

InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
obo_purl:formula

C8H10N4O2
oboinowl_gen:hasOBONamespace

chebi_ontology
rdf:type

http://www.w3.org/2002/07/owl#Class
oboinowl_gen:hasRelatedSynonym

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
oboinowl_gen:id

CHEBI:27732
rdfs:label

caffeine
obo_purl:monoisotopicmass

194.08038
rdfs:subClassOf

http://purl.obolibrary.org/obo/CHEBI_24532
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