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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
Ensembl chr19:13,796,623...13,912,035 		JBrowse link
Term paths to the root
Path 1
Term Annotations click to browse term
  CHEBI ontology 19751
    role 19724
      biological role 19722
        epitope 7011
          ecgonine benzoate 1
Path 2
Term Annotations click to browse term
  CHEBI ontology 19751
    subatomic particle 19749
      composite particle 19749
        hadron 19749
          baryon 19749
            nucleon 19749
              atomic nucleus 19749
                atom 19749
                  main group element atom 19698
                    p-block element atom 19698
                      carbon group element atom 19644
                        carbon atom 19640
                          organic molecular entity 19640
                            organic group 18846
                              organic divalent group 18832
                                organodiyl group 18832
                                  carbonyl group 18799
                                    carbonyl compound 18799
                                      carboxylic acid 18515
                                        hydroxy carboxylic acid 3741
                                          hydroxy monocarboxylic acid 3741
                                            2-hydroxy monocarboxylic acid 3005
                                              ecgonine 2
                                                ecgonine benzoate 1
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