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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:ecgonine benzoate
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Accession:CHEBI:41001 term browser browse the term
Definition:A benzoate ester metabolite of cocaine formed by hydrolysis of the methyl ester group, catalysed by carboxylesterases.
Synonyms:exact_synonym: (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
 related_synonym: (1R,2R,3S,5S)-8-methyl-3-[(phenylcarbonyl)oxy]-8-azabicyclo[3.2.1]octane-2-carboxylic acid;   3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;   BCG;   BEG;   Benzoylecgonine;   Formula=C16H19NO4;   InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1;   InChIKey=GVGYEFKIHJTNQZ-RFQIPJPRSA-N;   O-Benzoyl-(-)-ecgonine;   O-benzoylecgonine;   SMILES=[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(O)=O)N2C
 alt_id: CHEBI:3041
 xref: Beilstein:89637;   CAS:519-09-5;   DrugBank:DB01515;   HMDB:HMDB0041836;   KEGG:C10847;   KNApSAcK:C00002280
 xref_mesh: MESH:C005618
 xref: PDB:1QYG;   PMID:11095584;   PMID:11303043;   PMID:11384570;   PMID:11469854;   PMID:12908939;   PMID:14606999;   PMID:15885702;   PMID:16389661;   PMID:17610217;   PMID:18819113;   PMID:18974960;   PMID:19127949;   Reaxys:89637;   Wikipedia:Ecgonine_benzoate


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ecgonine benzoate term browser
Symbol Object Name Qualifiers Evidence Notes Source PubMed Reference(s) RGD Reference(s) Position
G Ces1d carboxylesterase 1D increases chemical synthesis ISO CES1 protein results in increased chemical synthesis of benzoylecgonine CTD PMID:9311626 NCBI chr19:15,195,514...15,239,827
Ensembl chr19:15,033,108...15,239,821
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Term paths to the root
Path 1
Term Annotations click to browse term
  CHEBI ontology 19785
    role 19732
      biological role 19732
        epitope 6835
          ecgonine benzoate 1
Path 2
Term Annotations click to browse term
  CHEBI ontology 19785
    subatomic particle 19782
      composite particle 19782
        hadron 19782
          baryon 19782
            nucleon 19782
              atomic nucleus 19782
                atom 19782
                  main group element atom 19670
                    p-block element atom 19670
                      carbon group element atom 19572
                        carbon atom 19561
                          organic molecular entity 19561
                            organic group 18493
                              organic divalent group 18486
                                organodiyl group 18486
                                  carbonyl group 18389
                                    carbonyl compound 18389
                                      carboxylic acid 18060
                                        hydroxy carboxylic acid 3602
                                          hydroxy monocarboxylic acid 3602
                                            2-hydroxy monocarboxylic acid 2915
                                              ecgonine 2
                                                ecgonine benzoate 1
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