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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: 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 19898
    role 19868
      biological role 19866
        epitope 7035
          ecgonine benzoate 1
Path 2
Term Annotations click to browse term
  CHEBI ontology 19898
    subatomic particle 19896
      composite particle 19896
        hadron 19896
          baryon 19896
            nucleon 19896
              atomic nucleus 19896
                atom 19896
                  main group element atom 19835
                    p-block element atom 19835
                      carbon group element atom 19774
                        carbon atom 19771
                          organic molecular entity 19771
                            heteroorganic entity 19528
                              organochalcogen compound 19290
                                organooxygen compound 19206
                                  carbon oxoacid 18675
                                    carboxylic acid 18672
                                      hydroxy carboxylic acid 3863
                                        hydroxy monocarboxylic acid 3863
                                          2-hydroxy monocarboxylic acid 3127
                                            ecgonine 2
                                              ecgonine benzoate 1
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