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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:taurodeoxycholate
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Accession:CHEBI:36261 term browser browse the term
Definition:An organosulfonate oxoanion that is the conjugate base of taurodeoxycholic acid.
Synonyms:exact_synonym: 2-[(3alpha,12alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate
 related_synonym: Formula=C26H44NO6S;   InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1;   InChIKey=AWDRATDZQPNJFN-VAYUFCLWSA-M;   SMILES=[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS([O-])(=O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2
 xref: Beilstein:3919126;   KEGG:C05463;   Reaxys:3919126
 cyclic_relationship: is_conjugate_base_of CHEBI:9410


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Path 1
Term Annotations click to browse term
  CHEBI ontology 19831
    chemical entity 19829
      molecular entity 19829
        ion 16707
          organic ion 9870
            organic anion 3613
              organosulfonate oxoanion 113
                taurodeoxycholate 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19831
    subatomic particle 19829
      composite particle 19829
        hadron 19829
          baryon 19829
            nucleon 19829
              atomic nucleus 19829
                atom 19829
                  main group element atom 19779
                    p-block element atom 19779
                      chalcogen 19534
                        oxygen atom 19509
                          oxygen molecular entity 19509
                            oxide 12754
                              oxoanion 10302
                                chalcogen oxoanion 659
                                  sulfur oxoanion 657
                                    sulfonate 113
                                      organosulfonate oxoanion 113
                                        taurodeoxycholate 0
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