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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:taurocholate 7-sulfate(2-)
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Accession:CHEBI:172394 term browser browse the term
Definition:A steroid sulfate oxoanion obtained by deprotonation of the carboxylic acid and sulfate functions of taurocholic acid 7-sulfate; major species at pH 7.3.
Synonyms:related_synonym: Formula=C26H43NO10S2;   InChI=1S/C26H45NO10S2/c1-15(4-7-23(30)27-10-11-38(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)37-39(34,35)36/h15-22,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32,33)(H,34,35,36)/p-2/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1;   InChIKey=UFNAFAYTUSPZIR-HZAMXZRMSA-L;   SMILES=C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])OS([O-])(=O)=O)[H])(CC[C@]4([H])[C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])C)O)[H])C;   taurocholate 7-sulfate
 xref: PMID:29685090


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Path 1
Term Annotations click to browse term
  CHEBI ontology 19811
    chemical entity 19840
      molecular entity 19809
        ion 16709
          anion 16070
            organic anion 3609
              cholanic acid conjugate anion 2
                taurocholate 2
                  taurocholate 7-sulfate(2-) 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19811
    subatomic particle 19809
      composite particle 19809
        hadron 19840
          baryon 19809
            nucleon 19809
              atomic nucleus 19809
                atom 19809
                  main group element atom 19759
                    p-block element atom 19759
                      chalcogen 19515
                        oxygen atom 19520
                          oxygen molecular entity 19490
                            oxide 12744
                              oxoanion 10292
                                chalcogen oxoanion 659
                                  sulfur oxoanion 657
                                    sulfonate 113
                                      organosulfonate oxoanion 113
                                        taurocholate 2
                                          taurocholate 7-sulfate(2-) 0
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