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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
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Accession:CHEBI:27958 term browser browse the term
Definition:A tropane alkaloid obtained from leaves of the South American shrub Erythroxylon coca.
Synonyms:exact_synonym: (1R,2R,3S,5S)-2-(methoxycarbonyl)tropan-3-yl benzoate;   methyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
 related_synonym: 2-methyl-3beta-hydroxy-1alphaH,5alphaH-tropane-2beta-carboxylate benzoate (ester);   Benzoylmethylecgonine;   Cocain;   Cocaina;   Formula=C17H21NO4;   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/t12-,13+,14-,15+/m0/s1;   InChIKey=ZPUCINDJVBIVPJ-LJISPDSOSA-N;   Kokain;   Neurocaine;   SMILES=[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C;   [1R-(exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid, methyl ester;   beta-Cocain;   cocainum;   l-Cocain;   l-cocaine;   methyl [1R-(exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;   methyl benzoylecgonine
 alt_id: CHEBI:23346;   CHEBI:3801;   CHEBI:41642
 xref: Beilstein:3621912;   Beilstein:5291037;   Beilstein:91034;   CAS:50-36-2;   DrugBank:DB00907;   Drug_Central:723;   Gmelin:170209;   KEGG:C01416;   KEGG:D00110;   KNApSAcK:C00002285
 xref_mesh: MESH:D003042
 xref: MetaCyc:CPD-9776;   PDBeChem:COC;   PMID:11416615;   PMID:11853120;   PMID:14962054;   PMID:17551070;   PMID:19536276;   PMID:21150772;   PMID:25303034;   Reaxys:5291037;   Reaxys:91034;   Wikipedia:Cocaine
 cyclic_relationship: is_conjugate_base_of CHEBI:60056


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cocaine term browser
Symbol Object Name Qualifiers Evidence Notes Source PubMed Reference(s) RGD Reference(s) Position
G EDN1 endothelin 1 increases expression
multiple interactions
EXP Cocaine results in increased expression of EDN1 protein
1,3-ditolylguanidine inhibits the reaction [Cocaine results in increased expression of EDN1 protein]; Haloperidol inhibits the reaction [Cocaine results in increased expression of EDN1 protein]
CTD PMID:9714087 NCBI chr 7:8,752,018...8,758,354
Ensembl chr 7:8,751,695...8,758,348
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  CHEBI ontology 913
    role 872
      biological role 872
        xenobiotic 118
          cocaine 1
Path 2
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  CHEBI ontology 913
    subatomic particle 898
      composite particle 898
        hadron 898
          baryon 898
            nucleon 898
              atomic nucleus 898
                atom 898
                  main group element atom 867
                    p-block element atom 864
                      carbon group element atom 840
                        carbon atom 839
                          organic molecular entity 839
                            organic group 401
                              organic divalent group 399
                                organodiyl group 399
                                  carbonyl group 398
                                    carbonyl compound 398
                                      carboxylic acid 280
                                        aromatic carboxylic acid 85
                                          benzoic acids 83
                                            benzoate ester 13
                                              cocaine 1
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