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ONTOLOGY REPORT - ANNOTATIONS


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Definition:A bile acid glycine conjugate that is glycodeoxycholic acid in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group.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 19790
    role 19738
      chemical role 19269
        catalyst 8051
          sulfuric acid 8012
            sulfuric acid derivative 8012
              organic sulfate 1931
                steroid sulfate 61
                  glycodeoxycholic acid 3-sulfate 0
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  CHEBI ontology 19790
    subatomic particle 19788
      composite particle 19788
        hadron 19788
          baryon 19788
            nucleon 19788
              atomic nucleus 19788
                atom 19788
                  main group element atom 19674
                    p-block element atom 19674
                      carbon group element atom 19572
                        carbon atom 19561
                          organic molecular entity 19561
                            organic molecule 19483
                              organic cyclic compound 19246
                                organic polycyclic compound 16401
                                  steroid 12806
                                    steroid fundamental parent 12420
                                      cholane 870
                                        cholanoid 870
                                          cholanic acids 869
                                            cholanic acid 869
                                              5beta-cholanic acid 869
                                                hydroxy-5beta-cholanic acid 869
                                                  dihydroxy-5beta-cholanic acid 714
                                                    deoxycholic acid 159
                                                      glycodeoxycholic acid 7
                                                        glycodeoxycholic acid 3-sulfate 0
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