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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: 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 19874
        role 19844
          biological role 19842
            xenobiotic 18722
              caffeine 3730
                8-(3-chlorostyryl)caffeine 5
                caffeine monohydrate 0
                sodium caffeine benzoate 0
    Path 2
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      CHEBI ontology 19874
        subatomic particle 19872
          composite particle 19872
            hadron 19872
              baryon 19872
                nucleon 19872
                  atomic nucleus 19872
                    atom 19872
                      main group element atom 19811
                        p-block element atom 19811
                          carbon group element atom 19751
                            carbon atom 19748
                              organic molecular entity 19748
                                organic molecule 19700
                                  organic cyclic compound 19490
                                    organic heterocyclic compound 18868
                                      organic heteropolycyclic compound 18294
                                        organic heterobicyclic compound 17237
                                          imidazopyrimidine 7756
                                            purines 7755
                                              aminopurine 6726
                                                2-aminopurines 6300
                                                  guanine 6273
                                                    xanthine 6192
                                                      methylxanthine 4085
                                                        trimethylxanthine 3730
                                                          caffeine 3730
                                                            8-(3-chlorostyryl)caffeine 5
                                                            caffeine monohydrate 0
                                                            sodium caffeine benzoate 0
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