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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:methotrexate
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Accession:CHEBI:44185 term browser browse the term
Definition:A pteridine that has formula C20H22N8O5.
Synonyms:exact_synonym: N-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)-L-glutamic acid
 related_synonym: 4-amino-10-methylfolic acid;   4-amino-N(10)-methylpteroylglutamic acid;   Emtexate;   Formula=C20H22N8O5;   InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1;   InChIKey=FBOZXECLQNJBKD-ZDUSSCGKSA-N;   Ledertrexate;   MTX;   N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-glutamic acid;   Rheumatrex;   SMILES=CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O;   Trexall;   methotrexatum;   metotrexato
 alt_id: CHEBI:44183;   CHEBI:6837
 xref: Beilstein:70669;   CAS:59-05-2;   DrugBank:DB00563;   Drug_Central:1751;   KEGG:C01937;   KEGG:D00142;   LINCS:LSM-5690
 xref_mesh: MESH:D008727
 xref: PDBeChem:MTX;   Patent:US2512572;   Wikipedia:Methotrexate
 cyclic_relationship: is_conjugate_acid_of CHEBI:50680


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      CHEBI ontology 22267
        role 22169
          biological role 22168
            biochemical role 21491
              antimetabolite 10241
                methotrexate 2458
    Path 2
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      CHEBI ontology 22267
        subatomic particle 22260
          composite particle 22260
            hadron 22178
              baryon 22178
                nucleon 22260
                  atomic nucleus 22178
                    atom 22260
                      main group element atom 22137
                        main group molecular entity 22137
                          s-block molecular entity 21727
                            hydrogen molecular entity 21640
                              hydrides 20782
                                inorganic hydride 18725
                                  pnictogen hydride 18704
                                    nitrogen hydride 18579
                                      azane 18457
                                        ammonia 18456
                                          organic amino compound 18482
                                            amino acid 16536
                                              alpha-amino acid 14273
                                                L-alpha-amino acid 13431
                                                  glutamine family amino acid 10774
                                                    L-glutamic acid 10709
                                                      methotrexate 2458
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