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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Definition:A bile acid glycine conjugate that is glycodeoxycholic acid in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group.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 858
    role 836
      chemical role 625
        catalyst 34
          sulfuric acid 34
            sulfuric acid derivative 34
              organic sulfate 13
                steroid sulfate 1
                  glycodeoxycholic acid 3-sulfate 0
Path 2
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  CHEBI ontology 858
    subatomic particle 843
      composite particle 843
        hadron 843
          baryon 843
            nucleon 843
              atomic nucleus 843
                atom 843
                  main group element atom 831
                    p-block element atom 828
                      carbon group element atom 801
                        carbon atom 800
                          organic molecular entity 800
                            organic molecule 719
                              organic cyclic compound 631
                                organic polycyclic compound 129
                                  steroid 96
                                    steroid fundamental parent 75
                                      cholane 4
                                        cholanoid 4
                                          cholanic acids 4
                                            cholanic acid 4
                                              5beta-cholanic acid 4
                                                hydroxy-5beta-cholanic acid 4
                                                  dihydroxy-5beta-cholanic acid 2
                                                    deoxycholic acid 1
                                                      glycodeoxycholic acid 0
                                                        glycodeoxycholic acid 3-sulfate 0
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