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ONTOLOGY REPORT - ANNOTATIONS


Term:7-oxotaurolithocholic acid
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Accession:CHEBI:138384 term browser browse the term
Definition:A bile acid taurine conjugate derived from 7-oxolithocholic acid.
Synonyms:exact_synonym: 2-[(3alpha-hydroxy-7,24-dioxo-5beta-cholan-24-yl)amino]ethane-1-sulfonic acid
 related_synonym: 2-{[(3alpha,5beta)-3-hydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulfonic acid;   3-Hoct;   3-Hydroxy-7-oxocholanoyltaurine;   3alpha-Hydroxy-7-keto-5beta-cholanoyltaurine;   7-ketotaurolithocholic acid;   Formula=C26H43NO6S;   InChI=1S/C26H43NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-21,24,28H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,24+,25+,26-/m1/s1;   InChIKey=QNRIYEYAHVEGQJ-SWQVIYSDSA-N;   N-(3alpha-hydroxy-7-oxo-5beta-cholan-24-oyl)taurine;   SMILES=C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC(NCCS(O)(=O)=O)=O)C)[H])[H])C)[H])C;   Tauro-3alpha-hydroxy-7-keto-5beta-cholanoic acid
 xref: CAS:75808-01-4 "ChemIDplus";   Reaxys:5837964 "Reaxys"
 cyclic_relationship: is_conjugate_acid_of CHEBI:137724


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Path 1
Term Annotations click to browse term
  CHEBI ontology 19669
    role 19613
      chemical role 19128
        antioxidant 14048
          taurine 394
            bile acid taurine conjugate 274
              7-oxotaurolithocholic acid 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19669
    subatomic particle 19665
      composite particle 19665
        hadron 19665
          baryon 19665
            nucleon 19665
              atomic nucleus 19665
                atom 19665
                  main group element atom 19545
                    p-block element atom 19545
                      carbon group element atom 19428
                        carbon atom 19420
                          organic molecular entity 19420
                            organic molecule 19343
                              organic cyclic compound 19093
                                organic polycyclic compound 16028
                                  steroid 12767
                                    steroid fundamental parent 12390
                                      cholane 861
                                        cholanoid 861
                                          cholanic acids 861
                                            cholanic acid 861
                                              5beta-cholanic acid 861
                                                hydroxy-5beta-cholanic acid 861
                                                  bile acid 861
                                                    lithocholic acid 252
                                                      7-oxolithocholic acid 1
                                                        7-oxotaurolithocholic acid 0
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