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CHEBI ONTOLOGY - ANNOTATIONS

The Chemical Entities of Biological Interest (ChEBI) ontology is downloaded weekly from EMBL-EBI at http://www.ebi.ac.uk/chebi/. The data is made available under the Creative Commons License (CC BY 3.0, http://creativecommons.org/licenses/by/3.0/). For more information see: Degtyarenko et al. (2008) ChEBI: a database and ontology for chemical entities of biological interest. Nucleic Acids Res. 36, D344–D350.
Term:caffeine
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Accession:CHEBI:27732 term browser browse the term
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.
Synonyms:related_synonym: 1,3,7-trimethyl-2,6-dioxopurine;   1,3,7-trimethylpurine-2,6-dione;   1,3,7-trimethylxanthine;   1-methyltheobromine;   3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion;   3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione;   7-methyltheophylline;   Coffein;   Formula=C8H10N4O2;   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;   Koffein;   SMILES=Cn1cnc2n(C)c(=O)n(C)c(=O)c12;   Thein;   anhydrous caffeine;   cafeina;   cafeine;   guaranine;   mateina;   methyltheobromine;   teina;   theine
 alt_id: CHEBI:22982;   CHEBI:3295;   CHEBI:41472
 xref: Beilstein:17705;   CAS:58-08-2;   DrugBank:DB00201;   Drug_Central:463;   Gmelin:103040;   HMDB:HMDB0001847;   KEGG:C07481;   KEGG:D00528;   KNApSAcK:C00001492;   LINCS:LSM-2026
 xref_mesh: MESH:D002110
 xref: MetaCyc:1-3-7-TRIMETHYLXANTHINE;   PDBeChem:CFF;   PMID:10510174;   PMID:10796597;   PMID:10803761;   PMID:10822912;   PMID:10884512;   PMID:10924888;   PMID:10983026;   PMID:11014293;   PMID:11022879;   PMID:11209966;   PMID:11312039;   PMID:11410911;   PMID:11431501;   PMID:11815511;   PMID:11949272;   PMID:12397877;   PMID:12457274;   PMID:12574990;   PMID:12915014;   PMID:12943586;   PMID:14521986;   PMID:14607010;   PMID:15257305;   PMID:15280431;   PMID:15681408;   PMID:15718055;   PMID:15840517;   PMID:16143823;   PMID:16391865;   PMID:16528931;   PMID:16644114;   PMID:16709440;   PMID:16805851;   PMID:16856769;   PMID:17132260;   PMID:17387608;   PMID:17508167;   PMID:17724925;   PMID:17932622;   PMID:17957400;   PMID:18068204;   PMID:18258404;   PMID:18421070;   PMID:18513215;   PMID:18625110;   PMID:18647558;   PMID:19007524;   PMID:19047957;   PMID:19084078;   PMID:19088793;   PMID:19418355;   PMID:19879252;   PMID:20164568;   PMID:20470411;   PMID:22114686;   PMID:22770225;   PMID:23551936;   PMID:24039592;   PMID:7441110;   PMID:7689104;   PMID:8332255;   PMID:8347173;   PMID:8679661;   PMID:9063686;   PMID:9067318;   PMID:9132918;   PMID:9218278;   Reaxys:17705;   Wikipedia:Caffeine


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    Path 1
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      CHEBI ontology 19911
        role 19854
          biological role 19852
            xenobiotic 18732
              caffeine 3733
                8-(3-chlorostyryl)caffeine 5
                caffeine monohydrate 0
                sodium caffeine benzoate 0
    Path 2
    Term Annotations click to browse term
      CHEBI ontology 19911
        subatomic particle 19909
          composite particle 19909
            hadron 19880
              baryon 19880
                nucleon 19909
                  atomic nucleus 19880
                    atom 19909
                      main group element atom 19849
                        p-block element atom 19849
                          carbon group element atom 19766
                            carbon atom 19785
                              organic molecular entity 19785
                                organic molecule 19737
                                  organic cyclic compound 19526
                                    organic heterocyclic compound 18870
                                      organic heteropolycyclic compound 18315
                                        organic heterobicyclic compound 17265
                                          imidazopyrimidine 7716
                                            purines 7763
                                              aminopurine 6731
                                                2-aminopurines 6305
                                                  guanine 6278
                                                    xanthine 6197
                                                      methylxanthine 4085
                                                        trimethylxanthine 3733
                                                          caffeine 3733
                                                            8-(3-chlorostyryl)caffeine 5
                                                            caffeine monohydrate 0
                                                            sodium caffeine benzoate 0
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