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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:glycodeoxycholic acid 3-sulfate
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Accession:CHEBI:133678 term browser browse the term
Definition:A bile acid glycine conjugate that is glycodeoxycholic acid in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group.
Synonyms:exact_synonym: N-[12alpha-hydroxy-24-oxo-3alpha-(sulfooxy)-5beta-cholan-24-yl]glycine
 related_synonym: Formula=C26H43NO8S;   InChI=1S/C26H43NO8S/c1-15(4-9-23(29)27-14-24(30)31)19-7-8-20-18-6-5-16-12-17(35-36(32,33)34)10-11-25(16,2)21(18)13-22(28)26(19,20)3/h15-22,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1;   InChIKey=QJZCNFGUZPMYAX-BUXLTGKBSA-N;   N-[(3alpha,5beta,12alpha)-12-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]glycine;   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(NCC(O)=O)=O)C)[H])[H])C)O)[H])C;   glycodeoxycholic acid sulfate;   sulfoglycodeoxycholic acid
 xref: Reaxys:6252858

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  CHEBI ontology 0
    role 0
      chemical role 0
        catalyst 0
          sulfuric acid 0
            sulfuric acid derivative 0
              organic sulfate 0
                steroid sulfate 0
                  glycodeoxycholic acid 3-sulfate 0
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  CHEBI ontology 0
    subatomic particle 0
      composite particle 0
        hadron 0
          baryon 0
            nucleon 0
              atomic nucleus 0
                atom 0
                  main group element atom 0
                    p-block element atom 0
                      carbon group element atom 0
                        carbon atom 0
                          organic molecular entity 0
                            organic molecule 0
                              organic cyclic compound 0
                                organic polycyclic compound 0
                                  steroid 0
                                    steroid fundamental parent 0
                                      cholane 0
                                        cholanoid 0
                                          cholanic acids 0
                                            cholanic acid 0
                                              5beta-cholanic acid 0
                                                hydroxy-5beta-cholanic acid 0
                                                  dihydroxy-5beta-cholanic acid 0
                                                    deoxycholic acid 0
                                                      glycodeoxycholic acid 0
                                                        glycodeoxycholic acid 3-sulfate 0
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