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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 19909
        role 19880
          biological role 19878
            xenobiotic 18757
              caffeine 3732
                8-(3-chlorostyryl)caffeine 5
                caffeine monohydrate 0
                sodium caffeine benzoate 0
    Path 2
    Term Annotations click to browse term
      CHEBI ontology 19909
        subatomic particle 19907
          composite particle 19907
            hadron 19907
              baryon 19907
                nucleon 19907
                  atomic nucleus 19907
                    atom 19907
                      main group element atom 19846
                        p-block element atom 19846
                          carbon group element atom 19784
                            carbon atom 19781
                              organic molecular entity 19781
                                organic molecule 19735
                                  organic cyclic compound 19528
                                    organic heterocyclic compound 18895
                                      organic heteropolycyclic compound 18318
                                        organic heterobicyclic compound 17258
                                          imidazopyrimidine 7774
                                            purines 7773
                                              aminopurine 6741
                                                2-aminopurines 6306
                                                  guanine 6279
                                                    xanthine 6197
                                                      methylxanthine 4087
                                                        trimethylxanthine 3732
                                                          caffeine 3732
                                                            8-(3-chlorostyryl)caffeine 5
                                                            caffeine monohydrate 0
                                                            sodium caffeine benzoate 0
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