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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Definition:A bile acid glycine conjugate that is glycodeoxycholic acid in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group.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 221
    role 221
      chemical role 159
        catalyst 1
          sulfuric acid 1
            sulfuric acid derivative 1
              organic sulfate 1
                steroid sulfate 1
                  glycodeoxycholic acid 3-sulfate 0
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  CHEBI ontology 221
    subatomic particle 221
      composite particle 221
        hadron 221
          baryon 221
            nucleon 221
              atomic nucleus 221
                atom 221
                  main group element atom 214
                    p-block element atom 214
                      carbon group element atom 203
                        carbon atom 202
                          organic molecular entity 202
                            organic molecule 197
                              organic cyclic compound 181
                                organic polycyclic compound 65
                                  steroid 40
                                    steroid fundamental parent 20
                                      cholane 2
                                        cholanoid 2
                                          cholanic acids 2
                                            cholanic acid 2
                                              5beta-cholanic acid 2
                                                hydroxy-5beta-cholanic acid 2
                                                  dihydroxy-5beta-cholanic acid 0
                                                    deoxycholic acid 0
                                                      glycodeoxycholic acid 0
                                                        glycodeoxycholic acid 3-sulfate 0
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