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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:3alpha-sulfotaurodeoxycholate(2-)
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Accession:CHEBI:195625 term browser browse the term
Synonyms:related_synonym: 3alpha-sulfotaurodeoxycholate;   Formula=C26H43NO9S2;   InChI=1S/C26H45NO9S2/c1-16(4-9-24(29)27-12-13-37(30,31)32)20-7-8-21-19-6-5-17-14-18(36-38(33,34)35)10-11-25(17,2)22(19)15-23(28)26(20,21)3/h16-23,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/p-2/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1;   InChIKey=UCVGCHGIKFWAGH-VAYUFCLWSA-L;   SMILES=C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)OS(=O)(=O)[O-])[H])[H])(CC[C@@]4([C@@H](CCC(NCCS(=O)(=O)[O-])=O)C)[H])[H])C)O)[H])C;   taurodeoxycholate 3alpha-sulfate(2-)
 xref: PMID:2754334


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Path 1
Term Annotations click to browse term
  CHEBI ontology 19848
    role 19824
      chemical role 19460
        antioxidant 16146
          taurine 421
            bile acid taurine conjugate 288
              3alpha-sulfotaurodeoxycholate(2-) 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19848
    subatomic particle 19846
      composite particle 19846
        hadron 19846
          baryon 19846
            nucleon 19846
              atomic nucleus 19846
                atom 19846
                  main group element atom 19796
                    p-block element atom 19796
                      chalcogen 19552
                        oxygen atom 19527
                          oxygen molecular entity 19527
                            hydroxides 19334
                              oxoacid 18769
                                chalcogen oxoacid 13771
                                  sulfur oxoacid 13558
                                    sulfonic acid 11591
                                      sulfo group 9915
                                        organosulfonic acid 9915
                                          amino sulfonic acid 424
                                            taurine 421
                                              bile acid taurine conjugate 288
                                                3alpha-sulfotaurodeoxycholate(2-) 0
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