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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:5alpha-pregnane-3beta,20alpha-diol disulfate
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Accession:CHEBI:133119 term browser browse the term
Definition:A steroid sulfate that is 5alpha-pregnane-3beta,20alpha-diol in which both hydroxy hydrogens have been replaced by sulfo groups.
Synonyms:exact_synonym: (20S)-5alpha-pregnane-3beta,20-diyl bis(hydrogen sulfate)
 related_synonym: (3beta,5alpha,20S)-pregnane-3,20-diyl bis(hydrogen sulfate);   Formula=C21H36O8S2;   InChI=1S/C21H36O8S2/c1-13(28-30(22,23)24)17-6-7-18-16-5-4-14-12-15(29-31(25,26)27)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19H,4-12H2,1-3H3,(H,22,23,24)(H,25,26,27)/t13-,14-,15-,16-,17+,18-,19-,20-,21+/m0/s1;   InChIKey=LSQGWMYMIHQKSA-ZVPCKFNKSA-N;   Pregnane-3,20-diol 3,20-disulfate;   SMILES=C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(C[C@H](C1)OS(O)(=O)=O)[H])[H])(CC[C@]4([H])[C@@H](OS(O)(=O)=O)C)[H])C)[H])C
 xref: CAS:27935-53-1
 cyclic_relationship: is_conjugate_acid_of CHEBI:133118;   is_conjugate_acid_of CHEBI:133121


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Term Annotations click to browse term
  CHEBI ontology 5052
    role 5044
      chemical role 824
        catalyst 41
          sulfuric acid 40
            sulfuric acid derivative 40
              organic sulfate 17
                steroid sulfate 1
                  5alpha-pregnane-3beta,20alpha-diol disulfate 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 5052
    subatomic particle 5043
      composite particle 5043
        hadron 5071
          baryon 5043
            nucleon 5043
              atomic nucleus 5043
                atom 5043
                  main group element atom 5013
                    p-block element atom 5010
                      chalcogen 4915
                        oxygen atom 4910
                          oxygen molecular entity 4883
                            hydroxides 4835
                              oxoacid 403
                                chalcogen oxoacid 79
                                  sulfur oxoacid 63
                                    sulfuric acid 40
                                      sulfuric acid derivative 40
                                        sulfates 39
                                          organic sulfate 17
                                            steroid sulfate 1
                                              5alpha-pregnane-3beta,20alpha-diol disulfate 0
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