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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:cocaine(1+)
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Accession:CHEBI:60056 term browser browse the term
Definition:The conjugate base of cocaine arising from protonation of the tertiary amino group; major species at pH 7.3.
Synonyms:exact_synonym: (1R,2R,3S,5S)-3-(benzoyloxy)-2-(methoxycarbonyl)-8-methyl-8-azoniabicyclo[3.2.1]octane
 related_synonym: Formula=C17H22NO4;   InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/p+1/t12-,13+,14-,15+/m0/s1;   InChIKey=ZPUCINDJVBIVPJ-LJISPDSOSA-O;   SMILES=[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)[NH+]2C;   cocaine;   cocaine cation
 xref: Gmelin:2542129;   Gmelin:341636
 cyclic_relationship: is_conjugate_acid_of CHEBI:27958


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Term paths to the root
Path 1
Term Annotations click to browse term
  CHEBI ontology 19841
    role 19817
      biological role 19815
        biochemical role 19529
          cofactor 16169
            ammonium 8305
              ammonium ion derivative 8300
                cocaine(1+) 0
                  cocaine hydrochloride 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19841
    subatomic particle 19839
      composite particle 19839
        hadron 19839
          baryon 19839
            nucleon 19839
              atomic nucleus 19839
                atom 19839
                  main group element atom 19789
                    p-block element atom 19789
                      carbon group element atom 19737
                        carbon atom 19733
                          organic molecular entity 19733
                            organic molecule 19686
                              organic cyclic compound 19498
                                organic heterocyclic compound 18876
                                  organic heteropolycyclic compound 18301
                                    organic heterobicyclic compound 17235
                                      azabicycloalkane 3468
                                        tropane alkaloid 1575
                                          cocaine(1+) 0
                                            cocaine hydrochloride 0
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