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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 chr19:13,873,490...13,912,035 JBrowse link

Term paths to the root
Path 1
Term Annotations click to browse term
  CHEBI ontology 19812
    role 19761
      biological role 19761
        epitope 6975
          ecgonine benzoate 1
Path 2
Term Annotations click to browse term
  CHEBI ontology 19812
    subatomic particle 19811
      composite particle 19811
        hadron 19811
          baryon 19811
            nucleon 19811
              atomic nucleus 19811
                atom 19811
                  main group element atom 19708
                    p-block element atom 19708
                      carbon group element atom 19630
                        carbon atom 19620
                          organic molecular entity 19620
                            organic group 18728
                              organic divalent group 18719
                                organodiyl group 18719
                                  carbonyl group 18667
                                    carbonyl compound 18667
                                      carboxylic acid 18364
                                        hydroxy carboxylic acid 3652
                                          hydroxy monocarboxylic acid 3652
                                            2-hydroxy monocarboxylic acid 2927
                                              ecgonine 2
                                                ecgonine benzoate 1
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